 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/Co/crystal_high_Co_Minus_Glu_alt_scf.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/Co/crystal_high_Co_Minus_Glu_alt_scf.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-2419.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      2422.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
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 Use, reproduction and disclosure by the US Government is
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                14-May-2020 
 ******************************************
 %chk=crystal_high_Co_Minus_Glu_alt_scf.chk
 --------------------------------------------------
 # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity
 --------------------------------------------------
 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,8=3,38=5/8;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/7=10,14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,8=3,38=5/8;
 7//1,2,3,16;
 1/7=10,14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -1   -3.38421  -2.64813   3.07585 
 C                    0    -2.73863  -3.46725   1.92484 
 C                    0    -1.49739  -2.81055   1.39497 
 C                    0    -1.27392  -2.08412   0.23753 
 N                    0    -0.29332  -2.73519   2.11398 
 C                    0     0.60076  -1.97936   1.40317 
 N                    0     0.03139  -1.55903   0.26056 
 C                    -1   -2.04602   4.2085    2.70064 
 C                    0    -1.9803    4.34176   1.15513 
 C                    0    -0.93318   3.4485    0.55584 
 C                    0    -1.02178   2.22451  -0.0854 
 N                    0     0.44293   3.70945   0.65449 
 C                    0     1.13377   2.66777   0.09493 
 N                    0     0.27092   1.74174  -0.35444 
 C                    -1    5.2266    0.27954   2.43548 
 C                    0     5.77426  -0.0957    1.03963 
 C                    0     4.67616  -0.21931   0.01868 
 C                    0     3.31208  -0.0208    0.13203 
 N                    0     4.86958  -0.58792  -1.32181 
 C                    0     3.65549  -0.60345  -1.96254 
 N                    0     2.68518  -0.26264  -1.10308 
 H                    0    -4.30353  -3.13776   3.41808 
 H                    0    -3.63961  -1.63901   2.74029 
 H                    0    -2.7117   -2.56354   3.94037 
 H                    0    -3.4495   -3.55875   1.09715 
 H                    0    -2.52147  -4.48757   2.27163 
 H                    0    -1.9523   -1.93104  -0.592 
 H                    0    -0.11447  -3.17826   3.00647 
 H                    0     1.61067  -1.78453   1.7232 
 H                    0    -2.26736   3.17526   2.99267 
 H                    0    -2.83388   4.85465   3.10483 
 H                    0    -1.09922   4.5011    3.17344 
 H                    0    -2.95025   4.07248   0.72337 
 H                    0    -1.79578   5.38971   0.87986 
 H                    0    -1.90254   1.69377  -0.41549 
 H                    0     0.85441   4.54371   1.0541 
 H                    0     2.20738   2.62888   0.01413 
 H                    0     4.70554   1.24459   2.4144 
 H                    0     4.53502  -0.48468   2.81097 
 H                    0     6.05071   0.36281   3.15173 
 H                    0     6.32632  -1.04438   1.10709 
 H                    0     6.50008   0.66434   0.71561 
 H                    0     2.75332   0.27982   1.0023 
 H                    0     5.76084  -0.80894  -1.75028 
 H                    0     3.52282  -0.8561   -3.00244 
 O                    0    -0.6254   -0.32236  -2.6373 
 H                    0    -0.56952  -0.89574  -3.41995 
 H                    0    -1.62934   0.02055  -2.43502 
 Co                   0     0.59644  -0.14986  -1.17335 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         Frozen                          !
 ! Y1    R(1,-2)                -2.6481         Frozen                          !
 ! Z1    R(1,-3)                 3.0758         Frozen                          !
 ! X8    R(8,-1)                -2.046          Frozen                          !
 ! Y8    R(8,-2)                 4.2085         Frozen                          !
 ! Z8    R(8,-3)                 2.7006         Frozen                          !
 ! X15   R(15,-1)                5.2266         Frozen                          !
 ! Y15   R(15,-2)                0.2795         Frozen                          !
 ! Z15   R(15,-3)                2.4355         Frozen                          !
 ! R1    R(1,2)                  1.5532         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0937         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0986         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5009         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0949         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0993         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4072         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0825         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3696         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.344          estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,49)                 2.0883         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5526         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0962         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5012         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0953         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3846         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4041         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4059         estimate D2E/DX2                !
 ! R27   R(11,35)                1.08           estimate D2E/DX2                !
 ! R28   R(12,13)                1.3695         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0124         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3431         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,49)                2.0868         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5457         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.095          estimate D2E/DX2                !
 ! R37   R(16,17)                1.5045         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0997         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0998         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3831         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4061         estimate D2E/DX2                !
 ! R43   R(18,43)                1.077          estimate D2E/DX2                !
 ! R44   R(19,20)                1.3729         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0133         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3403         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0783         estimate D2E/DX2                !
 ! R48   R(21,49)                2.093          estimate D2E/DX2                !
 ! R49   R(46,47)                0.9718         estimate D2E/DX2                !
 ! R50   R(46,48)                1.08           estimate D2E/DX2                !
 ! R51   R(46,49)                1.9146         estimate D2E/DX2                !
 ! A1    A(2,1,22)             110.1402         estimate D2E/DX2                !
 ! A2    A(2,1,23)             110.8722         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.6744         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.1811         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5811         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2621         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.9998         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.5364         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.7431         estimate D2E/DX2                !
 ! A10   A(3,2,25)             107.8563         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.7387         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.8078         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.1557         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.4876         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.1549         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3775         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8514         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.7595         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.879          estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.4028         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.7139         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.7095         estimate D2E/DX2                !
 ! A23   A(5,6,29)             123.8931         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.3835         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.8688         estimate D2E/DX2                !
 ! A26   A(4,7,49)             119.4424         estimate D2E/DX2                !
 ! A27   A(6,7,49)             132.8546         estimate D2E/DX2                !
 ! A28   A(9,8,30)             110.7686         estimate D2E/DX2                !
 ! A29   A(9,8,31)             110.2953         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.6695         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.1935         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.0931         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6925         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.0759         estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.4989         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.7694         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.3032         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.5036         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.5199         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.7788         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.024          estimate D2E/DX2                !
 ! A42   A(11,10,12)           105.0428         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.4715         estimate D2E/DX2                !
 ! A44   A(10,11,35)           128.9137         estimate D2E/DX2                !
 ! A45   A(14,11,35)           121.5085         estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.9244         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.3946         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.6648         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6983         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.1112         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.1722         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8533         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.9916         estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.9995         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.3784         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.307          estimate D2E/DX2                !
 ! A57   A(16,15,40)           110.0289         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.6636         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.6476         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.6717         estimate D2E/DX2                !
 ! A61   A(15,16,17)           111.9727         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.384          estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3983         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.7047         estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.7892         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.436          estimate D2E/DX2                !
 ! A67   A(16,17,18)           130.726          estimate D2E/DX2                !
 ! A68   A(16,17,19)           124.6858         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.5881         estimate D2E/DX2                !
 ! A70   A(17,18,21)           110.0625         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.1669         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.7694         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.0753         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.6129         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.3117         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7604         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.161          estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.0786         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.5136         estimate D2E/DX2                !
 ! A80   A(18,21,49)           117.7219         estimate D2E/DX2                !
 ! A81   A(20,21,49)           135.6172         estimate D2E/DX2                !
 ! A82   A(47,46,48)           113.0554         estimate D2E/DX2                !
 ! A83   A(47,46,49)           129.2158         estimate D2E/DX2                !
 ! A84   A(48,46,49)           114.923          estimate D2E/DX2                !
 ! A85   A(7,49,14)            107.4578         estimate D2E/DX2                !
 ! A86   A(7,49,21)            102.1582         estimate D2E/DX2                !
 ! A87   A(7,49,46)            106.9505         estimate D2E/DX2                !
 ! A88   A(14,49,21)           101.0312         estimate D2E/DX2                !
 ! A89   A(14,49,46)           106.3902         estimate D2E/DX2                !
 ! A90   A(21,49,46)           131.1239         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.228          estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.6062         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.352          estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            58.5235         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.0983         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -178.0565         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -62.3024         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          178.0758         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.1176         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -103.5291         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             70.5077         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            17.0732         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -168.89           estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           133.6133         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -52.35           estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9236         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -7.2995         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.9263         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           177.8506         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.8789         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             5.8352         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4728         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.8131         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.052          estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -169.7996         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -177.7996         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           11.3488         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1743         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -178.5473         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.4574         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)            0.7357         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7416         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           168.3715         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           177.9403         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -12.9466         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           93.6241         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)         -160.5366         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -20.2725         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -74.3971         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           31.4422         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          171.7062         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -58.95           estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.2567         estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.8599         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -178.704          estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.4973         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           58.106          estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.5864         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -178.207          estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.6037         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.0125         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.7572         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -19.8877         estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         165.3425         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -136.2122         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          49.0181         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -174.6529         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           9.1086         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8078         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)       -175.4307         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         175.6634         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -5.7321         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.3002         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.3043         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0305         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        174.8998         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)        175.537          estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -8.5327         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3402         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.186          estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.94           estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.4138         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8298         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -174.5958         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -177.6586         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          6.9158         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -67.6688         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -174.3021         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         46.6032         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         107.1678         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)          0.5346         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -138.5601         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.6043         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.5665         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.342          estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.832          estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -60.9972         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.2218         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.8939         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.277          estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.9476         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.8677         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.9906         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        123.5128         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -56.3455         estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -119.8545         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         60.2872         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.7886         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.6101         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.091          estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -179.5103         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.8221         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)         -0.0962         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0669         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)       -179.9853         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.0826         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)        176.1895         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.5487         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -4.1792         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.0181         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)       -179.9095         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)        179.9367         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.0091         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.0383         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)       -175.2417         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)        179.9642         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)          4.6842         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -57.5417         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         53.2311         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        176.7251         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         117.3452         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -131.882          estimate D2E/DX2                !
 ! D123  D(20,21,49,46)         -8.388          estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -88.9234         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        156.459          estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         35.0212         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          70.5589         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -44.0587         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -165.4965         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.738625   -3.467248    1.924841
      3          6           0       -1.497385   -2.810553    1.394975
      4          6           0       -1.273918   -2.084117    0.237529
      5          7           0       -0.293316   -2.735191    2.113982
      6          6           0        0.600759   -1.979357    1.403170
      7          7           0        0.031392   -1.559026    0.260563
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.980297    4.341758    1.155126
     10          6           0       -0.933182    3.448499    0.555839
     11          6           0       -1.021783    2.224512   -0.085401
     12          7           0        0.442933    3.709454    0.654488
     13          6           0        1.133767    2.667766    0.094934
     14          7           0        0.270920    1.741742   -0.354436
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.774259   -0.095701    1.039630
     17          6           0        4.676159   -0.219309    0.018679
     18          6           0        3.312079   -0.020796    0.132033
     19          7           0        4.869585   -0.587916   -1.321814
     20          6           0        3.655495   -0.603447   -1.962536
     21          7           0        2.685179   -0.262639   -1.103082
     22          1           0       -4.303527   -3.137762    3.418085
     23          1           0       -3.639613   -1.639009    2.740290
     24          1           0       -2.711699   -2.563542    3.940367
     25          1           0       -3.449497   -3.558748    1.097155
     26          1           0       -2.521474   -4.487566    2.271629
     27          1           0       -1.952304   -1.931042   -0.592001
     28          1           0       -0.114468   -3.178264    3.006468
     29          1           0        1.610667   -1.784530    1.723198
     30          1           0       -2.267357    3.175265    2.992671
     31          1           0       -2.833880    4.854652    3.104830
     32          1           0       -1.099224    4.501100    3.173437
     33          1           0       -2.950250    4.072483    0.723370
     34          1           0       -1.795776    5.389707    0.879863
     35          1           0       -1.902540    1.693772   -0.415491
     36          1           0        0.854408    4.543706    1.054100
     37          1           0        2.207383    2.628879    0.014131
     38          1           0        4.705536    1.244586    2.414401
     39          1           0        4.535021   -0.484684    2.810966
     40          1           0        6.050710    0.362810    3.151732
     41          1           0        6.326324   -1.044381    1.107095
     42          1           0        6.500083    0.664338    0.715613
     43          1           0        2.753324    0.279822    1.002300
     44          1           0        5.760845   -0.808944   -1.750280
     45          1           0        3.522818   -0.856098   -3.002436
     46          8           0       -0.625400   -0.322355   -2.637300
     47          1           0       -0.569524   -0.895741   -3.419952
     48          1           0       -1.629340    0.020554   -2.435017
     49         27           0        0.596436   -0.149857   -1.173352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553240   0.000000
     3  C    2.532158   1.500894   0.000000
     4  C    3.581550   2.627820   1.384676   0.000000
     5  N    3.238269   2.559535   1.404433   2.215074   0.000000
     6  C    4.373223   3.692891   2.256804   2.210002   1.369638
     7  N    4.558323   3.752882   2.278238   1.407155   2.219000
     8  C    6.996060   7.745878   7.160504   6.801475   7.185466
     9  C    7.383677   7.883406   7.172607   6.529382   7.338155
    10  C    7.037533   7.277455   6.340206   5.552230   6.408998
    11  C    6.270343   6.275727   5.269686   4.328064   5.474176
    12  N    7.805695   7.952431   6.842781   6.056971   6.648732
    13  C    7.586614   7.482137   6.214905   5.328947   5.941807
    14  N    6.663167   6.433198   5.187555   4.168230   5.143382
    15  C    9.117421   8.817256   7.472839   7.257730   6.297734
    16  C    9.723096   9.198920   7.770038   7.367086   6.703477
    17  C    8.956282   8.316344   6.835304   6.239296   5.951104
    18  C    7.772336   7.190494   5.701641   5.029890   4.928989
    19  N    9.576483   8.758777   7.270445   6.512511   6.562852
    20  C    8.895138   8.012355   6.534246   5.597480   6.062626
    21  N    7.745418   6.989670   5.497817   4.559547   5.033334
    22  H    1.096363   2.187980   3.474834   4.517149   4.236100
    23  H    1.093690   2.195266   2.787746   3.472527   3.576532
    24  H    1.098550   2.209017   2.831006   4.001009   3.035411
    25  H    2.179156   1.094886   2.111690   2.765255   3.416674
    26  H    2.185087   1.099302   2.151663   3.386816   2.839077
    27  H    4.002211   3.051675   2.220037   1.082478   3.274331
    28  H    3.313164   2.853003   2.155129   3.195075   1.012340
    29  H    5.246356   4.667820   3.289444   3.258496   2.163705
    30  H    5.930110   6.744282   6.243037   6.019869   6.293046
    31  H    7.522994   8.405681   7.966504   7.668208   8.064860
    32  H    7.506142   8.230504   7.535365   7.212153   7.357706
    33  H    7.133661   7.637792   7.066686   6.399207   7.438920
    34  H    8.482470   8.968088   8.221839   7.519506   8.354304
    35  H    5.765147   5.728204   4.871435   3.885106   5.348229
    36  H    8.589287   8.822894   7.728664   7.008894   7.444660
    37  H    8.275677   8.079392   6.724541   5.863591   6.279818
    38  H    9.001928   8.823638   7.480616   7.181428   6.396671
    39  H    8.213699   7.911184   6.618506   6.551682   5.372467
    40  H    9.903999   9.665765   8.374376   8.254102   7.135909
    41  H   10.037053   9.418720   8.025750   7.720160   6.905961
    42  H   10.688422  10.192446   8.746193   8.259398   7.724151
    43  H    7.109276   6.712162   5.270023   4.731993   4.428110
    44  H   10.502673   9.634007   8.159716   7.420602   7.436115
    45  H    9.373577   8.384619   6.954104   5.917270   6.653691
    46  O    6.757243   5.930363   4.817751   3.433515   5.339170
    47  H    7.293062   6.315414   5.264119   3.909677   5.838175
    48  H    6.369544   5.692419   4.764600   3.420302   5.483838
    49  Co   6.335820   5.632629   4.249670   3.038120   4.275766
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344027   0.000000
     8  C    6.854078   6.598025   0.000000
     9  C    6.832267   6.298126   1.552645   0.000000
    10  C    5.703733   5.108121   2.533020   1.501168   0.000000
    11  C    4.745630   3.942592   3.570336   2.634461   1.384624
    12  N    5.740035   5.299191   3.260471   2.553917   1.404109
    13  C    4.857091   4.371320   4.390285   3.691023   2.257046
    14  N    4.128505   3.366106   4.559232   3.755907   2.278482
    15  C    5.250401   5.924594   8.270310   8.371402   7.177628
    16  C    5.517737   5.977356   9.079747   8.935184   7.601656
    17  C    4.650104   4.840166   8.484459   8.148819   6.723545
    18  C    3.578129   3.625683   7.293413   6.934540   5.498896
    19  N    5.252097   5.182189   9.327985   8.795328   7.313708
    20  C    4.748949   4.357686   8.798141   8.120161   6.619398
    21  N    3.684186   3.253111   7.539470   6.933011   5.442160
    22  H    5.427136   5.590517   7.718716   8.152398   7.932875
    23  H    4.459202   4.430770   6.060894   6.405907   6.162737
    24  H    4.213196   4.698357   6.916686   7.481690   7.124801
    25  H    4.358061   4.100654   8.054255   8.036162   7.465010
    26  H    4.098008   4.374684   8.719611   8.916076   8.273315
    27  H    3.240551   2.190961   6.967369   6.511625   5.594248
    28  H    2.125910   3.191113   7.641245   7.966148   7.112655
    29  H    1.077167   2.164316   7.088237   7.123843   5.934517
    30  H    6.109233   5.929770   1.096283   2.195377   2.791564
    31  H    7.835564   7.578582   1.096180   2.189294   3.476676
    32  H    6.929654   6.818230   1.097983   2.207999   2.826191
    33  H    7.049579   6.388918   2.178475   1.095322   2.118015
    34  H    7.766617   7.211586   2.184749   1.099097   2.148802
    35  H    4.802698   3.844195   4.006835   3.079726   2.227600
    36  H    6.537319   6.208896   3.352006   2.843685   2.154813
    37  H    5.074102   4.725909   5.272946   4.666100   3.290649
    38  H    5.316539   5.860621   7.379036   7.475200   6.332979
    39  H    4.437832   5.285966   8.083822   8.275610   7.103293
    40  H    6.184269   6.948705   8.974952   9.182349   8.064421
    41  H    5.808953   6.372413  10.011404   9.900139   8.555132
    42  H    6.501068   6.855245   9.462412   9.253834   7.939176
    43  H    3.146128   3.367558   6.430593   6.239379   4.881615
    44  H    6.159594   6.118230  10.292353   9.741478   8.261598
    45  H    5.404582   4.830251   9.443896   8.636394   7.144705
    46  O    4.535914   3.218438   7.144258   6.162158   4.950778
    47  H    5.079989   3.787775   8.105244   7.095986   5.900134
    48  H    4.868743   3.538256   6.639842   5.628952   4.602245
    49  Co   3.159993   2.088335   6.402004   5.677673   4.275278
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213116   0.000000
    13  C    2.208029   1.369477   0.000000
    14  N    1.405890   2.217974   1.343115   0.000000
    15  C    7.012854   6.149779   5.285179   5.872009   0.000000
    16  C    7.268787   6.561294   5.483007   5.967106   1.545684
    17  C    6.200777   5.810304   4.570510   4.836431   2.528395
    18  C    4.885800   4.734947   3.460460   3.548498   3.010231
    19  N    6.644297   6.478303   5.153928   5.245078   3.872625
    20  C    5.779093   5.980843   4.614448   4.420548   4.752959
    21  N    4.578555   4.888174   3.525535   3.225936   4.390244
    22  H    7.197099   8.777854   8.620421   7.679000  10.171864
    23  H    5.455672   7.044417   6.952077   6.024871   9.076536
    24  H    6.479821   7.752366   7.545962   6.773243   8.565303
    25  H    6.382659   8.256738   7.796168   6.636551   9.581141
    26  H    7.270258   8.865325   8.324516   7.314230   9.098616
    27  H    4.288489   6.253486   5.580748   4.299826   8.098705
    28  H    6.290697   7.299532   6.649149   5.970817   6.388227
    29  H    5.125743   5.717482   4.764621   4.306516   4.224064
    30  H    3.453971   3.619134   4.496897   4.438577   8.053269
    31  H    4.514300   4.248901   5.439133   5.594329   9.292529
    32  H    3.976038   3.057786   4.221912   4.683721   7.640828
    33  H    2.790715   3.413243   4.364328   4.119461   9.174895
    34  H    3.398420   2.808178   4.075205   4.370626   8.823129
    35  H    1.079989   3.272472   3.229297   2.174846   7.807227
    36  H    3.193308   1.012412   2.125369   3.189896   6.261585
    37  H    3.255907   2.165868   1.077354   2.161653   4.527477
    38  H    6.325460   5.229020   4.490312   5.251613   1.096939
    39  H    6.826914   6.243907   5.374319   5.758411   1.096953
    40  H    7.997820   6.991668   6.231626   6.899322   1.095033
    41  H    8.130337   7.577473   6.462751   6.823963   2.174112
    42  H    7.723615   6.779789   5.761624   6.411574   2.174346
    43  H    4.383645   4.149850   3.024658   3.184379   2.858518
    44  H    7.614310   7.380990   6.074716   6.212379   4.357846
    45  H    6.217125   6.610828   5.264873   4.933104   5.810639
    46  O    3.627098   5.313444   4.415948   3.205519   7.767970
    47  H    4.589090   6.231689   5.287174   4.130381   8.322409
    48  H    3.278300   5.239020   4.587280   3.301862   8.413846
    49  Co   3.072442   4.273037   3.136283   2.086799   5.886130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504474   0.000000
    18  C    2.625200   1.383102   0.000000
    19  N    2.576262   1.403640   2.204795   0.000000
    20  C    3.709443   2.261533   2.201053   1.372873   0.000000
    21  N    3.763177   2.285657   1.406059   2.219297   1.340270
    22  H   10.792264  10.035342   8.860647  10.635523   9.935787
    23  H    9.689945   8.864242   7.599187   9.487462   8.741142
    24  H    9.301398   8.686513   7.566695   9.437665   8.900977
    25  H    9.852598   8.851059   7.692040   9.158842   8.281088
    26  H    9.467074   8.666010   7.652467   9.096585   8.436201
    27  H    8.107433   6.873098   5.646857   6.991050   5.923536
    28  H    6.931649   6.374355   5.474779   7.091171   6.747837
    29  H    4.544767   3.840904   2.921877   4.617849   4.377318
    30  H    8.898381   8.281315   7.037625   9.149440   8.597262
    31  H   10.142539   9.574450   8.389298  10.419218   9.878311
    32  H    8.539817   8.098753   7.011225   9.040578   8.662677
    33  H    9.674236   8.779418   7.504757   9.330162   8.527267
    34  H    9.349901   8.607476   7.478167   9.219891   8.585656
    35  H    8.015787   6.864959   5.516500   7.203416   6.209856
    36  H    6.762340   6.193883   5.265457   6.935428   6.590855
    37  H    4.604084   3.769224   2.873157   4.384044   4.056128
    38  H    2.197392   2.807728   2.958398   4.164646   4.865736
    39  H    2.196509   2.808418   2.981185   4.147585   4.855306
    40  H    2.178906   3.470486   4.094611   4.723510   5.729437
    41  H    1.099691   2.142064   3.329286   2.868806   4.092723
    42  H    1.099758   2.143186   3.312604   2.894438   4.107486
    43  H    3.044414   2.216740   1.077006   3.260834   3.222473
    44  H    2.879669   2.157181   3.187591   1.013302   2.125977
    45  H    4.688868   3.295881   3.250698   2.170298   1.078345
    46  O    7.384228   5.930546   4.823265   5.656491   4.342854
    47  H    7.795609   6.308640   5.333757   5.837880   4.478871
    48  H    8.179239   6.770338   5.568579   6.621592   5.342480
    49  Co   5.631170   4.250871   3.015859   4.298109   3.191614
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.806208   0.000000
    23  H    7.527875   1.773823   0.000000
    24  H    7.736719   1.770995   1.776505   0.000000
    25  H    7.303398   2.508648   2.534055   3.101392   0.000000
    26  H    7.506525   2.512378   3.095829   2.553966   1.761624
    27  H    4.954899   4.802626   3.746526   4.638868   2.782851
    28  H    5.764312   4.209428   3.855749   2.827660   3.861692
    29  H    3.385053   6.299331   5.349868   4.919913   5.398615
    30  H    7.288483   6.646900   5.012386   5.833479   7.094883
    31  H    8.622830   8.132446   6.553604   7.466100   8.671508
    32  H    7.436634   8.287317   6.658989   7.286798   8.648461
    33  H    7.340795   7.815400   6.096255   7.378537   7.656674
    34  H    7.480645   9.243869   7.500918   8.570867   9.102574
    35  H    5.034629   6.618517   4.907525   6.144344   5.680681
    36  H    5.577285   9.549747   7.827223   8.459352   9.174705
    37  H    3.136452   9.339861   7.735255   8.159285   8.453399
    38  H    4.327384  10.068544   8.835318   8.476189   9.555716
    39  H    4.334858   9.248100   8.256034   7.623132   8.725798
    40  H    5.460900  10.933214   9.903480   9.271747  10.481118
    41  H    4.330582  11.077755  10.116363   9.592765  10.093999
    42  H    4.326711  11.767638  10.593307  10.279843  10.815460
    43  H    2.175211   8.204575   6.897258   6.825206   7.295108
    44  H    3.190147  11.551059  10.450973  10.355968  10.024954
    45  H    2.159023  10.376934   9.213700   9.486152   8.527845
    46  O    3.649291   7.623833   6.303771   7.255430   5.691741
    47  H    4.044972   8.107292   6.922895   7.845047   5.982483
    48  H    4.524303   7.168336   5.794752   6.963805   5.347954
    49  Co   2.092966   7.349728   5.956365   6.551317   5.757197
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880740   0.000000
    28  H    2.836889   4.228733   0.000000
    29  H    4.968075   4.251632   2.562297   0.000000
    30  H    7.700874   6.246879   6.708387   6.422632   0.000000
    31  H    9.384501   7.777492   8.481310   8.108122   1.775913
    32  H    9.145063   7.501914   7.744046   6.996845   1.776246
    33  H    8.709500   6.226428   8.113417   7.490409   2.533983
    34  H   10.001209   7.468885   8.986622   7.986535   3.096789
    35  H    6.768503   3.629450   6.216409   5.386576   3.734097
    36  H    9.718170   7.246354   8.023670   6.408291   3.921238
    37  H    8.837544   6.201876   6.933108   4.770237   5.403104
    38  H    9.225379   7.965545   6.568454   4.385376   7.258316
    39  H    8.130687   7.467096   5.376927   3.380042   7.726616
    40  H    9.888532   9.128282   7.111239   5.134760   8.782109
    41  H    9.565312   8.497575   7.045912   4.812985   9.757672
    42  H   10.504846   8.938048   7.985355   5.560447   9.399880
    43  H    7.222373   5.438074   4.919276   2.467166   6.128002
    44  H    9.914879   7.879935   7.922098   5.499163  10.140095
    45  H    8.805498   6.078048   7.397921   5.181691   9.258473
    46  O    6.711309   2.920924   6.345816   5.113892   6.828319
    47  H    7.007525   3.313795   6.834900   5.656427   7.783152
    48  H    6.578113   2.703653   6.491304   5.571959   6.310235
    49  Co   6.356491   3.163331   5.210329   3.477186   6.050909
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771648   0.000000
    33  H    2.509319   3.100458   0.000000
    34  H    2.512851   2.556421   1.758516   0.000000
    35  H    4.821952   4.626750   2.837775   3.917815   0.000000
    36  H    4.231507   2.882721   3.847968   2.787392   4.228780
    37  H    6.318292   4.941667   5.402610   4.939326   4.236799
    38  H    8.387614   6.698974   8.334725   7.861545   7.202550
    39  H    9.104700   7.532207   9.008613   8.849668   7.523157
    40  H    9.955641   8.261203  10.033738   9.591581   8.817637
    41  H   11.076952   9.495309  10.601149  10.364248   8.805109
    42  H   10.506662   8.860649  10.046109   9.548684   8.540679
    43  H    7.521074   6.113522   6.855132   6.842531   5.068181
    44  H   11.380585   9.974974  10.287393  10.121435   8.171458
    45  H   10.503284   9.391712   8.948360   9.075779   6.529060
    46  O    8.040575   7.566696   6.001136   6.809396   3.260719
    47  H    8.987052   8.536935   6.893346   7.713557   4.184411
    48  H    7.450458   7.197990   5.304558   6.312205   2.636813
    49  Co   7.423949   6.587962   5.831354   6.373785   3.196592
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564886   0.000000
    38  H    5.250314   3.730728   0.000000
    39  H    6.474426   4.788994   1.782334   0.000000
    40  H    6.991531   5.454427   1.769372   1.769656   0.000000
    41  H    7.821214   5.626107   3.094410   2.534799   2.497337
    42  H    6.858405   4.772711   2.538300   3.093901   2.495502
    43  H    4.667898   2.606261   2.595367   2.651450   3.936966
    44  H    7.783864   5.249654   4.761852   4.734211   5.048440
    45  H    7.261803   4.793236   5.929066   5.912541   6.763857
    46  O    6.284490   4.874887   7.509585   7.505991   8.863001
    47  H    7.185562   5.650406   8.151499   8.065339   9.412677
    48  H    6.229112   5.246153   8.071292   8.110175   9.503266
    49  Co   5.201694   3.424418   5.630377   5.612428   6.979848
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761582   0.000000
    43  H    3.811932   3.777333   0.000000
    44  H    2.922292   2.966085   4.219869   0.000000
    45  H    4.978287   4.999972   4.233243   2.564933   0.000000
    46  O    7.928952   7.936504   5.002507   6.465887   4.198323
    47  H    8.250392   8.337631   5.655049   6.547435   4.113776
    48  H    8.773439   8.742336   5.575850   7.468049   5.256920
    49  Co   6.231551   6.251732   3.093582   5.238164   3.522504
                   46         47         48         49
    46  O    0.000000
    47  H    0.971822   0.000000
    48  H    1.080000   1.712572   0.000000
    49  Co   1.914623   2.638753   2.564160   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.658917   -2.780226    1.558787
      2          6           0       -3.759515   -3.570208    0.569061
      3          6           0       -2.420164   -2.918677    0.383781
      4          6           0       -1.913626   -2.156177   -0.655133
      5          7           0       -1.427662   -2.891387    1.377072
      6          6           0       -0.379757   -2.127883    0.935638
      7          7           0       -0.648543   -1.656860   -0.294119
      8          6           0       -3.203756    4.058997    1.787658
      9          6           0       -2.761033    4.245458    0.311198
     10          6           0       -1.607846    3.354375   -0.048851
     11          6           0       -1.548806    2.155662   -0.739347
     12          7           0       -0.295127    3.585767    0.392452
     13          6           0        0.501464    2.551670   -0.021739
     14          7           0       -0.234255    1.658467   -0.703549
     15          6           0        3.875014    0.005803    3.151720
     16          6           0        4.743569   -0.330172    1.918078
     17          6           0        3.927148   -0.397007    0.656162
     18          6           0        2.578703   -0.177006    0.441065
     19          7           0        4.438766   -0.721650   -0.609958
     20          6           0        3.417990   -0.691731   -1.527511
     21          7           0        2.270375   -0.363282   -0.918065
     22          1           0       -5.638662   -3.264260    1.647234
     23          1           0       -4.814855   -1.755269    1.210502
     24          1           0       -4.217304   -2.738859    2.563814
     25          1           0       -4.247393   -3.619061   -0.409900
     26          1           0       -3.643521   -4.606031    0.918463
     27          1           0       -2.367204   -1.961196   -1.618466
     28          1           0       -1.476625   -3.368963    2.268338
     29          1           0        0.523138   -1.963493    1.499594
     30          1           0       -3.499676    3.020448    1.976563
     31          1           0       -4.060259    4.705186    2.012278
     32          1           0       -2.398454    4.316881    2.488052
     33          1           0       -3.598597    4.009871   -0.354173
     34          1           0       -2.504769    5.298814    0.130130
     35          1           0       -2.327243    1.653554   -1.294597
     36          1           0        0.014208    4.397513    0.912411
     37          1           0        1.561846    2.495480    0.160264
     38          1           0        3.384203    0.980621    3.041678
     39          1           0        3.105324   -0.758055    3.317263
     40          1           0        4.499844    0.048239    4.049987
     41          1           0        5.253259   -1.290854    2.081260
     42          1           0        5.533843    0.427047    1.810594
     43          1           0        1.827119    0.103165    1.159792
     44          1           0        5.405547   -0.944138   -0.816392
     45          1           0        3.541061   -0.904988   -2.577369
     46          8           0       -0.565274   -0.306565   -3.214411
     47          1           0       -0.325331   -0.852923   -3.981456
     48          1           0       -1.584863    0.047807   -3.249904
     49         27           0        0.263329   -0.208839   -1.491144
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2017980      0.1600310      0.1221453
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2161.4572477167 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13217 LenP2D=   51953.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.37D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -1.21D-02 DF= -5.99D-04 DXR=  4.21D-02 DFR=  1.78D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX=  1.50D-03 DF= -1.79D-06 DXR=  4.99D-03 DFR=  2.49D-05 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -3.38D-02 DF= -1.27D-06 DXR=  3.90D-02 DFR=  1.25D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  4 and  5.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  2.64D-02 DF= -2.38D-05 DXR=  8.09D-02 DFR=  6.59D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  4 DX=  1.63D-01 DF= -1.39D-05 DXR=  5.50D-02 DFR=  3.68D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.40D-02 DF= -1.12D-06 DXR=  4.45D-02 DFR=  1.98D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.37D-04 Max=1.17D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.54D-05 Max=3.29D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.25D-05 Max=4.38D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.51D-05 Max=2.65D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.28D-05 Max=1.09D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.18D-05 Max=1.08D-03 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.88D-05 Max=9.72D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.47D-05 Max=6.85D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.17D-05 Max=5.87D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.54D-06 Max=3.51D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.17D-06 Max=2.84D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=5.55D-06 Max=3.40D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.05D-06 Max=1.67D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.08D-06 Max=1.12D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.96D-06 Max=7.91D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.31D-06 Max=5.30D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.78D-07 Max=3.20D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.78D-07 Max=3.35D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=5.97D-07 Max=2.62D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=5.26D-07 Max=1.23D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=3.81D-07 Max=1.37D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.23D-07 Max=8.75D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.48D-07 Max=6.46D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=9.48D-08 Max=3.48D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=8.22D-08 Max=2.87D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.43D-08 Max=2.48D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.04D-08 Max=8.64D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.68D-08 Max=5.09D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=9.42D-09 Max=3.47D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=6.82D-09 Max=3.54D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     1 RMS=4.53D-09 Max=2.87D-07 NDo=     1
 LinEq1:  Iter= 31 NonCon=     0 RMS=1.68D-09 Max=8.65D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    31 iterations.
 Incorrect curvature in search direction -- initial direction reversed.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.20D-01 DF= -2.44D-06 DXR=  5.94D-02 DFR=  3.65D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -6.27D-03 DF= -5.94D-08 DXR=  1.59D-02 DFR=  2.54D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.48D-04 Max=1.30D-02 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.90D-04 Max=9.67D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=8.41D-05 Max=5.00D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.75D-05 Max=2.00D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.66D-05 Max=1.78D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.62D-05 Max=1.07D-03 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.57D-05 Max=6.52D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.37D-05 Max=6.16D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.20D-05 Max=4.41D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=9.00D-06 Max=4.43D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=7.71D-06 Max=3.64D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=5.75D-06 Max=3.57D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.27D-06 Max=1.35D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.45D-06 Max=1.11D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.96D-06 Max=8.56D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.48D-06 Max=5.45D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.13D-06 Max=4.87D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.11D-06 Max=5.42D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=8.88D-07 Max=4.50D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=4.64D-07 Max=2.05D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=3.13D-07 Max=1.31D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.29D-07 Max=1.16D-05 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.62D-07 Max=8.83D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.72D-08 Max=3.02D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.71D-08 Max=3.21D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.25D-08 Max=1.78D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.71D-08 Max=4.05D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.01D-08 Max=2.47D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=5.37D-09 Max=2.03D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=4.12D-09 Max=1.69D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
 Incorrect curvature in search direction -- initial direction reversed.
     Minimum is close to point  2 DX=  2.92D-02 DF= -2.58D-06 DXR=  2.84D-02 DFR=  8.06D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.68D-04 Max=9.70D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.81D-04 Max=7.47D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=8.06D-05 Max=5.67D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.00D-05 Max=1.19D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.39D-05 Max=1.28D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.59D-06 Max=4.92D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.65D-06 Max=2.72D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.88D-06 Max=1.91D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.03D-06 Max=1.56D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.22D-06 Max=1.59D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.91D-06 Max=8.20D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.91D-06 Max=7.47D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.40D-06 Max=6.31D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.25D-06 Max=5.43D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=5.66D-07 Max=2.03D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.44D-07 Max=2.28D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.16D-07 Max=8.82D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.33D-07 Max=8.19D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.91D-07 Max=7.52D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.33D-07 Max=3.98D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=8.50D-08 Max=3.06D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=4.60D-08 Max=2.34D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.91D-08 Max=1.75D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.72D-08 Max=1.15D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.42D-08 Max=4.25D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=9.57D-09 Max=4.45D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=5.28D-09 Max=2.29D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=4.80D-09 Max=1.63D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
 LinEq1:  Iter=  0 NonCon=     1 RMS=9.77D-05 Max=7.95D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.74D-05 Max=2.03D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.76D-05 Max=3.21D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.44D-05 Max=1.36D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.27D-05 Max=1.03D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.01D-05 Max=3.90D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.10D-05 Max=5.09D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.15D-06 Max=3.55D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.21D-06 Max=1.81D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.93D-06 Max=1.47D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.48D-06 Max=1.53D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.02D-06 Max=9.80D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.13D-06 Max=7.69D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.92D-06 Max=8.14D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.19D-06 Max=6.24D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.89D-07 Max=3.29D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.60D-07 Max=1.77D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.15D-07 Max=1.46D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.92D-07 Max=1.31D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.57D-07 Max=7.27D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.25D-07 Max=7.46D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.36D-07 Max=5.08D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.22D-07 Max=6.10D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.17D-08 Max=3.84D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.03D-08 Max=1.74D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.22D-08 Max=1.01D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.80D-08 Max=6.75D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.40D-08 Max=4.45D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=7.50D-09 Max=1.58D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -5.81D-02 DF= -2.23D-06 DXR=  6.17D-02 DFR=  4.04D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.89D-05 Max=1.65D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.45D-05 Max=1.27D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.72D-05 Max=1.03D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.36D-06 Max=2.58D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.16D-06 Max=3.01D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.76D-06 Max=1.71D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.01D-06 Max=2.48D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.27D-06 Max=3.46D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.02D-06 Max=1.74D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.83D-06 Max=6.63D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.90D-06 Max=7.60D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.54D-06 Max=6.88D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.25D-06 Max=4.39D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.09D-07 Max=3.16D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.12D-07 Max=3.56D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=3.92D-07 Max=1.78D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.12D-07 Max=1.25D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.20D-07 Max=6.93D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.91D-07 Max=6.24D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.97D-07 Max=7.73D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.07D-07 Max=3.29D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.78D-08 Max=2.09D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.27D-08 Max=1.61D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.23D-08 Max=1.08D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.84D-08 Max=6.71D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.16D-08 Max=4.13D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.69D-09 Max=2.76D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=2.82D-09 Max=1.61D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
 Restarting incremental Fock formation.
     Minimum is close to point  2 DX=  5.96D-03 DF= -5.79D-10 DXR=  5.93D-03 DFR=  3.51D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.37D-07 Max=1.97D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.41D-07 Max=1.73D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.23D-07 Max=8.03D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.04D-07 Max=6.70D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.54D-07 Max=7.70D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.38D-08 Max=4.25D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.39D-08 Max=2.23D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.85D-08 Max=2.35D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.68D-08 Max=1.95D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.61D-08 Max=1.75D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.01D-08 Max=1.42D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.16D-08 Max=8.49D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.28D-08 Max=4.13D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.07D-08 Max=4.21D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.05D-09 Max=3.05D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.76D-09 Max=3.71D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.60D-09 Max=2.65D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.54D-09 Max=1.57D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.52D-09 Max=7.99D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.42D-09 Max=8.29D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.87D-09 Max=7.29D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.59D-09 Max=5.94D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.39D-09 Max=4.64D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=9.43D-10 Max=2.61D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.19D-10 Max=1.79D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.92D-10 Max=9.36D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.38D-10 Max=7.46D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.47D-10 Max=4.98D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=9.60D-11 Max=3.43D-09 NDo=     1
 Linear equations converged to 4.052D-10 4.052D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.50016902     a.u. after   26 cycles
            Convg  =    0.7572D-06                   232 Fock formations.
              S**2 =  1.6848                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.6848 S= 0.8910
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.6848,   after     0.7566

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.47287 -14.61994 -14.61939 -14.61852 -14.59426
 Alpha  occ. eigenvalues --  -14.59406 -14.59222 -10.49802 -10.49754 -10.49522
 Alpha  occ. eigenvalues --  -10.46483 -10.46224 -10.46174 -10.44322 -10.44217
 Alpha  occ. eigenvalues --  -10.44083 -10.39877 -10.39245 -10.39160 -10.36570
 Alpha  occ. eigenvalues --  -10.35740 -10.35620  -4.06315  -2.77276  -2.75679
 Alpha  occ. eigenvalues --   -2.73606  -1.32121  -1.26290  -1.26189  -1.26114
 Alpha  occ. eigenvalues --   -1.12321  -1.12117  -1.12049  -1.01404  -1.01042
 Alpha  occ. eigenvalues --   -1.00908  -0.94489  -0.94102  -0.94015  -0.86329
 Alpha  occ. eigenvalues --   -0.86062  -0.86034  -0.85193  -0.85143  -0.83707
 Alpha  occ. eigenvalues --   -0.83668  -0.82436  -0.82230  -0.81483  -0.76710
 Alpha  occ. eigenvalues --   -0.76283  -0.76173  -0.75015  -0.69811  -0.69533
 Alpha  occ. eigenvalues --   -0.69198  -0.68064  -0.67776  -0.67517  -0.66830
 Alpha  occ. eigenvalues --   -0.66460  -0.66313  -0.65725  -0.65136  -0.64442
 Alpha  occ. eigenvalues --   -0.64239  -0.63767  -0.63470  -0.63171  -0.62520
 Alpha  occ. eigenvalues --   -0.61647  -0.60650  -0.58029  -0.57601  -0.57054
 Alpha  occ. eigenvalues --   -0.56656  -0.56337  -0.55517  -0.55279  -0.54729
 Alpha  occ. eigenvalues --   -0.54571  -0.54131  -0.53650  -0.53234  -0.53054
 Alpha  occ. eigenvalues --   -0.52456  -0.52028  -0.51338  -0.46469  -0.46124
 Alpha  occ. eigenvalues --   -0.45905
 Alpha virt. eigenvalues --   -0.35688  -0.27514  -0.22776  -0.22476  -0.22210
 Alpha virt. eigenvalues --   -0.19788  -0.18788  -0.18666  -0.18128  -0.17380
 Alpha virt. eigenvalues --   -0.16855  -0.14074  -0.12358  -0.12223  -0.11636
 Alpha virt. eigenvalues --   -0.11216  -0.10305  -0.09071  -0.08629  -0.08038
 Alpha virt. eigenvalues --   -0.07609  -0.06913  -0.05844  -0.05577  -0.05351
 Alpha virt. eigenvalues --   -0.04776  -0.04440  -0.04028  -0.03592  -0.03322
 Alpha virt. eigenvalues --   -0.02653  -0.01641  -0.01551  -0.00749  -0.00226
 Alpha virt. eigenvalues --   -0.00022   0.00307   0.00813   0.01403   0.01470
 Alpha virt. eigenvalues --    0.02121   0.02161   0.02389   0.02690   0.02716
 Alpha virt. eigenvalues --    0.03328   0.04093   0.04307   0.04714   0.04967
 Alpha virt. eigenvalues --    0.05110   0.05849   0.06927   0.07048   0.07595
 Alpha virt. eigenvalues --    0.08906   0.09163   0.09930   0.10482   0.10767
 Alpha virt. eigenvalues --    0.11028   0.11741   0.12269   0.12526   0.12695
 Alpha virt. eigenvalues --    0.13525   0.13708   0.14179   0.14721   0.14894
 Alpha virt. eigenvalues --    0.15223   0.15848   0.16001   0.17074   0.17534
 Alpha virt. eigenvalues --    0.18224   0.19279   0.19759   0.20720   0.21891
 Alpha virt. eigenvalues --    0.22033   0.22973   0.23440   0.24253   0.24738
 Alpha virt. eigenvalues --    0.24982   0.25637   0.25890   0.26615   0.26823
 Alpha virt. eigenvalues --    0.27488   0.28660   0.28843   0.29988   0.30401
 Alpha virt. eigenvalues --    0.31006   0.31526   0.32562   0.32835   0.33046
 Alpha virt. eigenvalues --    0.34359   0.34611   0.35112   0.36626   0.38959
 Alpha virt. eigenvalues --    0.39671   0.40702   0.41759   0.43040   0.44847
 Alpha virt. eigenvalues --    0.45301   0.48497   0.49225   0.50421   0.52209
 Alpha virt. eigenvalues --    0.54177   0.54243   0.56205   0.57092   0.57613
 Alpha virt. eigenvalues --    0.60000   0.60341   0.62043   0.63165   0.64021
 Alpha virt. eigenvalues --    0.64616   0.67178   0.67813   0.68366   0.69361
 Alpha virt. eigenvalues --    0.71753   0.72241   0.74023   0.74812   0.76107
 Alpha virt. eigenvalues --    0.76460   0.77706   0.80832   0.85255   0.85819
 Alpha virt. eigenvalues --    0.86808   0.88692   0.89316   0.91807   0.92292
 Alpha virt. eigenvalues --    0.92699   0.92914   0.93098   0.94293   0.94679
 Alpha virt. eigenvalues --    0.94919   0.95515   0.95913   0.96543   0.97357
 Alpha virt. eigenvalues --    0.97470   0.97801   0.98105   0.99242   0.99319
 Alpha virt. eigenvalues --    0.99798   1.02337   1.05468   1.06688   1.09790
 Alpha virt. eigenvalues --    1.10683   1.12355   1.22400   1.23225   1.27250
 Alpha virt. eigenvalues --    1.30742   1.31611   1.35478   1.36250   1.37967
 Alpha virt. eigenvalues --    1.40656   1.49055   1.52080   1.54814   1.56867
 Alpha virt. eigenvalues --    6.97383
  Beta  occ. eigenvalues --  -19.47373 -14.61989 -14.61933 -14.61851 -14.59392
  Beta  occ. eigenvalues --  -14.59238 -14.59080 -10.49801 -10.49763 -10.49540
  Beta  occ. eigenvalues --  -10.46474 -10.46222 -10.46171 -10.44304 -10.44207
  Beta  occ. eigenvalues --  -10.44088 -10.39876 -10.39243 -10.39159 -10.36570
  Beta  occ. eigenvalues --  -10.35739 -10.35620  -4.01304  -2.73709  -2.70251
  Beta  occ. eigenvalues --   -2.66538  -1.32252  -1.26218  -1.26160  -1.26064
  Beta  occ. eigenvalues --   -1.12217  -1.12040  -1.11929  -1.01387  -1.01032
  Beta  occ. eigenvalues --   -1.00900  -0.94470  -0.94089  -0.93997  -0.86284
  Beta  occ. eigenvalues --   -0.85990  -0.85961  -0.85150  -0.85112  -0.83679
  Beta  occ. eigenvalues --   -0.83604  -0.82430  -0.82225  -0.81475  -0.76659
  Beta  occ. eigenvalues --   -0.76267  -0.76148  -0.75943  -0.69801  -0.69381
  Beta  occ. eigenvalues --   -0.69064  -0.67998  -0.67734  -0.67401  -0.66787
  Beta  occ. eigenvalues --   -0.66397  -0.66229  -0.64870  -0.64563  -0.64312
  Beta  occ. eigenvalues --   -0.63917  -0.63716  -0.63037  -0.62557  -0.60953
  Beta  occ. eigenvalues --   -0.59117  -0.58753  -0.57781  -0.56846  -0.56480
  Beta  occ. eigenvalues --   -0.56229  -0.55733  -0.55100  -0.54777  -0.54676
  Beta  occ. eigenvalues --   -0.54414  -0.54223  -0.53585  -0.53482  -0.52597
  Beta  occ. eigenvalues --   -0.52090  -0.51820  -0.46488  -0.46088  -0.45916
  Beta virt. eigenvalues --   -0.32907  -0.32448  -0.27403  -0.22700  -0.22362
  Beta virt. eigenvalues --   -0.22117  -0.19765  -0.18821  -0.18563  -0.18084
  Beta virt. eigenvalues --   -0.17295  -0.16717  -0.13988  -0.12240  -0.12095
  Beta virt. eigenvalues --   -0.11578  -0.11124  -0.10188  -0.08980  -0.08487
  Beta virt. eigenvalues --   -0.08081  -0.07462  -0.06912  -0.05914  -0.05312
  Beta virt. eigenvalues --   -0.05164  -0.04711  -0.04373  -0.04022  -0.03585
  Beta virt. eigenvalues --   -0.03308  -0.02675  -0.01576  -0.01433  -0.00715
  Beta virt. eigenvalues --   -0.00163  -0.00002   0.00465   0.00821   0.01421
  Beta virt. eigenvalues --    0.01563   0.02131   0.02172   0.02393   0.02703
  Beta virt. eigenvalues --    0.02769   0.03333   0.04119   0.04315   0.04747
  Beta virt. eigenvalues --    0.04976   0.05113   0.05871   0.06933   0.07087
  Beta virt. eigenvalues --    0.07649   0.08918   0.09186   0.09959   0.10503
  Beta virt. eigenvalues --    0.10825   0.11039   0.11755   0.12293   0.12533
  Beta virt. eigenvalues --    0.12732   0.13526   0.13713   0.14186   0.14744
  Beta virt. eigenvalues --    0.14930   0.15233   0.15861   0.16019   0.17082
  Beta virt. eigenvalues --    0.17560   0.18232   0.19305   0.19799   0.20761
  Beta virt. eigenvalues --    0.21983   0.22168   0.23063   0.23463   0.24296
  Beta virt. eigenvalues --    0.24789   0.25085   0.25670   0.25918   0.26637
  Beta virt. eigenvalues --    0.26847   0.27555   0.28678   0.28872   0.30003
  Beta virt. eigenvalues --    0.30405   0.31027   0.31524   0.32584   0.32897
  Beta virt. eigenvalues --    0.33072   0.34418   0.34634   0.35094   0.36701
  Beta virt. eigenvalues --    0.38987   0.39611   0.40729   0.41814   0.43093
  Beta virt. eigenvalues --    0.44840   0.45300   0.48580   0.49307   0.50417
  Beta virt. eigenvalues --    0.52322   0.54373   0.54521   0.56247   0.57222
  Beta virt. eigenvalues --    0.57854   0.60146   0.60446   0.62091   0.63312
  Beta virt. eigenvalues --    0.64084   0.64702   0.67241   0.68073   0.68794
  Beta virt. eigenvalues --    0.69275   0.71936   0.73022   0.74366   0.75001
  Beta virt. eigenvalues --    0.76498   0.77386   0.80001   0.80988   0.85291
  Beta virt. eigenvalues --    0.85752   0.86779   0.88613   0.89487   0.91637
  Beta virt. eigenvalues --    0.92128   0.92706   0.92917   0.93087   0.94312
  Beta virt. eigenvalues --    0.94673   0.94820   0.95526   0.96074   0.96533
  Beta virt. eigenvalues --    0.97340   0.97481   0.97745   0.98145   0.99276
  Beta virt. eigenvalues --    0.99356   0.99809   1.02425   1.05449   1.06723
  Beta virt. eigenvalues --    1.09804   1.10704   1.12372   1.22428   1.23218
  Beta virt. eigenvalues --    1.27261   1.30768   1.31619   1.35527   1.36321
  Beta virt. eigenvalues --    1.38030   1.40688   1.49068   1.52178   1.54877
  Beta virt. eigenvalues --    1.56831   6.96883
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.312320   0.327652  -0.077741  -0.010714  -0.002207   0.000601
     2  C    0.327652   5.252281   0.327273  -0.045344  -0.040613   0.001886
     3  C   -0.077741   0.327273   4.749256   0.495697   0.374811  -0.076380
     4  C   -0.010714  -0.045344   0.495697   5.413504  -0.052121  -0.216001
     5  N   -0.002207  -0.040613   0.374811  -0.052121   6.497362   0.420591
     6  C    0.000601   0.001886  -0.076380  -0.216001   0.420591   5.140344
     7  N   -0.000391   0.001878  -0.101347   0.349118  -0.087961   0.491498
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000001
    10  C   -0.000001   0.000001   0.000002  -0.000013   0.000000   0.000019
    11  C    0.000000   0.000004  -0.000042  -0.000693  -0.000031   0.000492
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000017   0.000198   0.000002  -0.000207
    14  N    0.000000   0.000001   0.000004   0.000332  -0.000007  -0.000443
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000138
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000119
    17  C    0.000000   0.000000  -0.000007   0.000027  -0.000008  -0.001059
    18  C    0.000000  -0.000001  -0.000186   0.000299  -0.000161  -0.000549
    19  N    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000095
    20  C    0.000000   0.000000   0.000003  -0.000059   0.000001   0.000655
    21  N    0.000000   0.000000   0.000056   0.000693   0.000020   0.000153
    22  H    0.373580  -0.026948   0.005652  -0.000066   0.000065  -0.000004
    23  H    0.375244  -0.038145  -0.001915   0.002387  -0.000367  -0.000019
    24  H    0.374340  -0.034564  -0.004771   0.000356   0.002561   0.000139
    25  H   -0.036172   0.377097  -0.030734   0.000368   0.003054   0.000124
    26  H   -0.038954   0.359733  -0.015659   0.002583  -0.005514   0.000551
    27  H    0.000495  -0.002259  -0.007525   0.335813   0.001880   0.005444
    28  H    0.000431  -0.004230  -0.015157   0.008182   0.299790  -0.025290
    29  H   -0.000008  -0.000412  -0.005220   0.007330  -0.022738   0.325899
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000022   0.000454   0.000001  -0.000014
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000016
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000009
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000033
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000031  -0.000056   0.000081   0.000857
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    45  H    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000013
    46  O    0.000000  -0.000003   0.000060  -0.001827   0.000003   0.000171
    47  H    0.000000   0.000000   0.000000   0.000131   0.000000  -0.000003
    48  H    0.000000  -0.000002   0.000054   0.000950   0.000000   0.000006
    49  Co   0.000329  -0.002055  -0.000962  -0.009548   0.000760  -0.014573
               7          8          9         10         11         12
     1  C   -0.000391   0.000000   0.000000  -0.000001   0.000000   0.000000
     2  C    0.001878   0.000000   0.000000   0.000001   0.000004   0.000000
     3  C   -0.101347   0.000000   0.000000   0.000002  -0.000042   0.000000
     4  C    0.349118   0.000000  -0.000002  -0.000013  -0.000693   0.000000
     5  N   -0.087961   0.000000   0.000000   0.000000  -0.000031   0.000000
     6  C    0.491498   0.000000   0.000001   0.000019   0.000492   0.000000
     7  N    6.522920   0.000001   0.000000  -0.000073  -0.000880   0.000002
     8  C    0.000001   5.312682   0.327327  -0.077686  -0.011855  -0.002507
     9  C    0.000000   0.327327   5.254797   0.325180  -0.047058  -0.039201
    10  C   -0.000073  -0.077686   0.325180   4.734072   0.504098   0.377044
    11  C   -0.000880  -0.011855  -0.047058   0.504098   5.398174  -0.054255
    12  N    0.000002  -0.002507  -0.039201   0.377044  -0.054255   6.498882
    13  C    0.000244   0.000777   0.001577  -0.078236  -0.214743   0.421822
    14  N   -0.014672  -0.000469   0.001695  -0.101225   0.362952  -0.089384
    15  C    0.000005   0.000000   0.000000   0.000000   0.000001  -0.000002
    16  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000147   0.000000   0.000000  -0.000009   0.000022  -0.000011
    18  C   -0.001626   0.000001  -0.000001  -0.000259   0.000088  -0.000266
    19  N    0.000022   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C    0.000019   0.000000   0.000000   0.000000   0.000013  -0.000003
    21  N   -0.009346   0.000000   0.000000   0.000019   0.000986   0.000033
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000068   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000213   0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H   -0.000171   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.017412   0.000000   0.000000  -0.000004  -0.000199   0.000000
    28  H    0.004638   0.000000   0.000000   0.000000   0.000001   0.000000
    29  H   -0.010477   0.000000   0.000000  -0.000004  -0.000006   0.000000
    30  H    0.000000   0.375592  -0.037951  -0.002325   0.002602  -0.000306
    31  H    0.000000   0.373399  -0.026775   0.005698  -0.000048   0.000056
    32  H    0.000000   0.374905  -0.035468  -0.004313   0.000277   0.002514
    33  H    0.000000  -0.035514   0.376927  -0.030083  -0.000405   0.002935
    34  H    0.000000  -0.039390   0.359406  -0.015456   0.003191  -0.005591
    35  H   -0.000120   0.000375  -0.001858  -0.005737   0.335381   0.001890
    36  H    0.000000   0.000273  -0.004158  -0.015022   0.008263   0.300455
    37  H   -0.000009  -0.000007  -0.000402  -0.004782   0.006911  -0.022921
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000003
    39  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000255   0.000000   0.000001   0.000060   0.000041   0.000026
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.007930   0.000000   0.000000   0.000007  -0.001062   0.000000
    47  H   -0.000057   0.000000   0.000000   0.000001   0.000004   0.000000
    48  H   -0.000100   0.000000  -0.000003   0.000070   0.001523  -0.000001
    49  Co   0.170503   0.000191  -0.001745  -0.000333  -0.006902   0.000196
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000001   0.000000   0.000000   0.000000  -0.000001
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              25         26         27         28         29         30
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              31         32         33         34         35         36
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     9  C   -0.026775  -0.035468   0.376927   0.359406  -0.001858  -0.004158
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              37         38         39         40         41         42
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    40  H    0.000000  -0.018510  -0.018091   0.437853  -0.001537  -0.001429
    41  H    0.000000   0.003059  -0.003685  -0.001537   0.480878  -0.028664
    42  H    0.000001  -0.003644   0.003056  -0.001429  -0.028664   0.478387
    43  H   -0.001527   0.000022   0.000201   0.000009   0.000094   0.000125
    44  H    0.000000   0.000001   0.000001  -0.000001   0.000271   0.000190
    45  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Co   0.003879   0.000797   0.000875  -0.000070   0.000318   0.000371
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000003   0.000000  -0.000002
     3  C    0.000031   0.000000   0.000000   0.000060   0.000000   0.000054
     4  C   -0.000056   0.000000   0.000002  -0.001827   0.000131   0.000950
     5  N    0.000081   0.000000   0.000000   0.000003   0.000000   0.000000
     6  C    0.000857   0.000001  -0.000013   0.000171  -0.000003   0.000006
     7  N   -0.000255   0.000000  -0.000005  -0.007930  -0.000057  -0.000100
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000001   0.000000   0.000000   0.000000   0.000000  -0.000003
    10  C    0.000060   0.000000   0.000000   0.000007   0.000001   0.000070
    11  C    0.000041   0.000000   0.000000  -0.001062   0.000004   0.001523
    12  N    0.000026   0.000000   0.000000   0.000000   0.000000  -0.000001
    13  C    0.000817   0.000001  -0.000019   0.000443  -0.000001   0.000008
    14  N   -0.000006   0.000000  -0.000008  -0.006246   0.000265  -0.000298
    15  C    0.001639   0.000095   0.000002   0.000000   0.000000   0.000000
    16  C   -0.002741  -0.003041  -0.000243   0.000000   0.000000   0.000000
    17  C   -0.024808  -0.013611  -0.002127  -0.000023   0.000000   0.000000
    18  C    0.326712   0.008994   0.004901   0.000265  -0.000015  -0.000003
    19  N    0.001860   0.300851  -0.019117   0.000001   0.000000   0.000000
    20  C    0.007337  -0.027058   0.326928  -0.000267  -0.000005  -0.000004
    21  N   -0.018319   0.004762  -0.011650  -0.003123  -0.000037   0.000128
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000801  -0.000052   0.000329
    28  H   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000778   0.000000   0.000001  -0.000001   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000  -0.000122  -0.000001   0.001025
    36  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.001527   0.000000   0.000003  -0.000001   0.000000   0.000000
    38  H    0.000022   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000201   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000009  -0.000001   0.000000   0.000000   0.000000   0.000000
    41  H    0.000094   0.000271   0.000000   0.000000   0.000000   0.000000
    42  H    0.000125   0.000190   0.000000   0.000000   0.000000   0.000000
    43  H    0.417218  -0.000050  -0.000078   0.000004   0.000000   0.000000
    44  H   -0.000050   0.355697   0.000712   0.000000   0.000000   0.000000
    45  H   -0.000078   0.000712   0.412406   0.000021   0.000000   0.000000
    46  O    0.000004   0.000000   0.000021   8.164524   0.270021   0.247261
    47  H    0.000000   0.000000   0.000000   0.270021   0.274810  -0.014332
    48  H    0.000000   0.000000   0.000000   0.247261  -0.014332   0.298903
    49  Co  -0.002143   0.000696   0.004773   0.094365  -0.008005  -0.012936
              49
     1  C    0.000329
     2  C   -0.002055
     3  C   -0.000962
     4  C   -0.009548
     5  N    0.000760
     6  C   -0.014573
     7  N    0.170503
     8  C    0.000191
     9  C   -0.001745
    10  C   -0.000333
    11  C   -0.006902
    12  N    0.000196
    13  C   -0.012510
    14  N    0.161687
    15  C    0.001282
    16  C   -0.002342
    17  C    0.003738
    18  C   -0.017192
    19  N    0.000254
    20  C   -0.016827
    21  N    0.161668
    22  H   -0.000061
    23  H    0.001035
    24  H    0.000175
    25  H    0.000678
    26  H    0.000521
    27  H    0.003068
    28  H    0.000994
    29  H    0.003656
    30  H    0.000857
    31  H   -0.000056
    32  H    0.000182
    33  H    0.000537
    34  H    0.000458
    35  H    0.001481
    36  H    0.001015
    37  H    0.003879
    38  H    0.000797
    39  H    0.000875
    40  H   -0.000070
    41  H    0.000318
    42  H    0.000371
    43  H   -0.002143
    44  H    0.000696
    45  H    0.004773
    46  O    0.094365
    47  H   -0.008005
    48  H   -0.012936
    49  Co  15.662672
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000278  -0.000136   0.000019   0.000047  -0.000010   0.000010
     2  C   -0.000136   0.000764  -0.000026  -0.000186   0.000040  -0.000121
     3  C    0.000019  -0.000026  -0.000491  -0.000031  -0.000731   0.001562
     4  C    0.000047  -0.000186  -0.000031   0.008117   0.000106  -0.000096
     5  N   -0.000010   0.000040  -0.000731   0.000106   0.003226   0.000539
     6  C    0.000010  -0.000121   0.001562  -0.000096   0.000539  -0.003869
     7  N   -0.000025   0.000185  -0.000522  -0.002113  -0.000911   0.001505
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000003
    11  C    0.000000   0.000000   0.000007  -0.000041   0.000000   0.000001
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    13  C    0.000000   0.000000   0.000002  -0.000005   0.000001  -0.000029
    14  N    0.000000   0.000000  -0.000010   0.000101   0.000005  -0.000114
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    17  C    0.000000   0.000000   0.000000   0.000001   0.000001   0.000009
    18  C    0.000000   0.000000   0.000007   0.000008   0.000012  -0.000190
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    20  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000012
    21  N    0.000000   0.000000  -0.000011   0.000014   0.000000   0.000093
    22  H   -0.000042  -0.000008   0.000005  -0.000003   0.000002  -0.000001
    23  H    0.000026   0.000006  -0.000022  -0.000002   0.000002   0.000004
    24  H   -0.000004  -0.000009   0.000013   0.000002  -0.000004  -0.000001
    25  H   -0.000047   0.000099  -0.000100  -0.000002  -0.000002  -0.000008
    26  H    0.000052  -0.000118   0.000118  -0.000010   0.000032   0.000018
    27  H   -0.000005   0.000035  -0.000177   0.000448  -0.000005  -0.000088
    28  H   -0.000018   0.000026   0.000286  -0.000065   0.000136  -0.000335
    29  H    0.000000   0.000001   0.000049   0.000022   0.000147  -0.000288
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000001  -0.000013   0.000000   0.000001
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000  -0.000003  -0.000002   0.000045
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000  -0.000007  -0.000465   0.000000  -0.000015
    47  H    0.000000   0.000000   0.000000   0.000046   0.000000   0.000001
    48  H    0.000000   0.000000  -0.000006   0.000217   0.000000  -0.000001
    49  Co   0.000009  -0.000013   0.000232  -0.003184   0.000106   0.000613
               7          8          9         10         11         12
     1  C   -0.000025   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000185   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.000522   0.000000   0.000000  -0.000002   0.000007   0.000000
     4  C   -0.002113   0.000000   0.000000   0.000000  -0.000041   0.000000
     5  N   -0.000911   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.001505   0.000000   0.000000   0.000003   0.000001   0.000001
     7  N    0.033153   0.000000   0.000000  -0.000050   0.000184   0.000000
     8  C    0.000000  -0.000010  -0.000080  -0.000028   0.000021  -0.000031
     9  C    0.000000  -0.000080   0.000624   0.000091  -0.000138   0.000120
    10  C   -0.000050  -0.000028   0.000091   0.000565   0.001542  -0.001093
    11  C    0.000184   0.000021  -0.000138   0.001542   0.003629   0.000478
    12  N    0.000000  -0.000031   0.000120  -0.001093   0.000478   0.000045
    13  C    0.000143  -0.000004  -0.000051   0.000694   0.000575   0.002553
    14  N   -0.004768  -0.000024   0.000119  -0.001925  -0.004676  -0.001562
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000027   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000918   0.000000   0.000000   0.000004  -0.000006   0.000009
    19  N   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000037   0.000000   0.000000   0.000000  -0.000001   0.000000
    21  N   -0.002996   0.000000   0.000000  -0.000006   0.000046  -0.000009
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000037   0.000000   0.000000   0.000000  -0.000007   0.000000
    28  H    0.000095   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000097   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000027  -0.000004  -0.000017   0.000005  -0.000004
    31  H    0.000000   0.000045  -0.000017   0.000004  -0.000001   0.000001
    32  H    0.000000  -0.000016  -0.000003   0.000012   0.000001   0.000003
    33  H    0.000000  -0.000039   0.000042  -0.000056   0.000004   0.000006
    34  H    0.000000   0.000123  -0.000183   0.000081   0.000001   0.000013
    35  H    0.000039  -0.000003   0.000011  -0.000251   0.000522   0.000001
    36  H    0.000000  -0.000041   0.000033   0.000017  -0.000133  -0.000548
    37  H    0.000003   0.000000   0.000001  -0.000042  -0.000027  -0.000299
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000104   0.000000   0.000000   0.000000  -0.000002  -0.000004
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.002958   0.000000   0.000000  -0.000005  -0.000147   0.000000
    47  H   -0.000097   0.000000   0.000000   0.000000  -0.000012   0.000000
    48  H   -0.000242   0.000000   0.000000  -0.000008   0.000294   0.000000
    49  Co  -0.013884   0.000005  -0.000008   0.000127  -0.001505   0.000150
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000002  -0.000010   0.000000   0.000000   0.000000   0.000007
     4  C   -0.000005   0.000101   0.000000   0.000000   0.000001   0.000008
     5  N    0.000001   0.000005   0.000000   0.000000   0.000001   0.000012
     6  C   -0.000029  -0.000114   0.000003  -0.000003   0.000009  -0.000190
     7  N    0.000143  -0.004768   0.000000   0.000002   0.000027   0.000918
     8  C   -0.000004  -0.000024   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000051   0.000119   0.000000   0.000000   0.000000   0.000000
    10  C    0.000694  -0.001925   0.000000   0.000000   0.000000   0.000004
    11  C    0.000575  -0.004676   0.000000   0.000000   0.000000  -0.000006
    12  N    0.002553  -0.001562   0.000000   0.000000   0.000000   0.000009
    13  C   -0.016184  -0.002268   0.000000  -0.000003  -0.000028  -0.000170
    14  N   -0.002268   0.106903   0.000000   0.000001  -0.000013   0.000264
    15  C    0.000000   0.000000   0.000105   0.000055  -0.000039   0.000007
    16  C   -0.000003   0.000001   0.000055   0.000269  -0.000690   0.000104
    17  C   -0.000028  -0.000013  -0.000039  -0.000690   0.008076  -0.001330
    18  C   -0.000170   0.000264   0.000007   0.000104  -0.001330  -0.004176
    19  N    0.000000   0.000000   0.000007  -0.000016  -0.000055   0.000469
    20  C    0.000009  -0.000004   0.000001  -0.000076   0.000445   0.000901
    21  N   -0.000007  -0.003847  -0.000006   0.000278  -0.002165  -0.004330
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000013   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    29  H   -0.000003   0.000003   0.000001  -0.000001   0.000001  -0.000106
    30  H    0.000002  -0.000001   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000001   0.000001   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000001   0.000012   0.000000   0.000000   0.000000   0.000000
    34  H    0.000002  -0.000007   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000037  -0.000025   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000032   0.000272   0.000000   0.000000   0.000000   0.000000
    37  H    0.000313  -0.000109   0.000001  -0.000001   0.000016  -0.000017
    38  H    0.000001   0.000000  -0.000018  -0.000014   0.000036  -0.000016
    39  H    0.000000   0.000000  -0.000009  -0.000011   0.000025  -0.000012
    40  H    0.000000   0.000000  -0.000013   0.000003   0.000007  -0.000002
    41  H    0.000000   0.000000  -0.000037   0.000026  -0.000059  -0.000003
    42  H    0.000000   0.000000  -0.000023   0.000039  -0.000069  -0.000011
    43  H    0.000133   0.000016   0.000020   0.000032  -0.000145   0.000921
    44  H    0.000000   0.000000   0.000002   0.000079   0.000183  -0.000126
    45  H    0.000000   0.000001   0.000000   0.000000  -0.000024  -0.000037
    46  O    0.000022   0.001091   0.000000   0.000000  -0.000005  -0.000042
    47  H    0.000000   0.000045   0.000000   0.000000   0.000000   0.000001
    48  H   -0.000008  -0.000527   0.000000   0.000000   0.000000   0.000001
    49  Co   0.001163  -0.030011  -0.000003  -0.000021   0.000384   0.003291
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000  -0.000042   0.000026  -0.000004
     2  C    0.000000   0.000000   0.000000  -0.000008   0.000006  -0.000009
     3  C    0.000000   0.000000  -0.000011   0.000005  -0.000022   0.000013
     4  C    0.000000   0.000001   0.000014  -0.000003  -0.000002   0.000002
     5  N    0.000000   0.000000   0.000000   0.000002   0.000002  -0.000004
     6  C   -0.000002   0.000012   0.000093  -0.000001   0.000004  -0.000001
     7  N   -0.000001  -0.000037  -0.002996   0.000000   0.000001   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000006   0.000000   0.000000   0.000000
    11  C    0.000000  -0.000001   0.000046   0.000000   0.000000   0.000000
    12  N    0.000000   0.000000  -0.000009   0.000000   0.000000   0.000000
    13  C    0.000000   0.000009  -0.000007   0.000000   0.000000   0.000000
    14  N    0.000000  -0.000004  -0.003847   0.000000   0.000000   0.000000
    15  C    0.000007   0.000001  -0.000006   0.000000   0.000000   0.000000
    16  C   -0.000016  -0.000076   0.000278   0.000000   0.000000   0.000000
    17  C   -0.000055   0.000445  -0.002165   0.000000   0.000000   0.000000
    18  C    0.000469   0.000901  -0.004330   0.000000   0.000000   0.000000
    19  N    0.002146   0.001436  -0.002122   0.000000   0.000000   0.000000
    20  C    0.001436  -0.004288  -0.002072   0.000000   0.000000   0.000000
    21  N   -0.002122  -0.002072   0.125166   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000169  -0.000008   0.000000
    23  H    0.000000   0.000000   0.000000  -0.000008  -0.000018   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    25  H    0.000000   0.000000   0.000000   0.000009   0.000001   0.000000
    26  H    0.000000   0.000000   0.000000  -0.000009  -0.000002   0.000000
    27  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000001   0.000001   0.000001
    29  H    0.000000   0.000004   0.000029   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000001   0.000011   0.000099   0.000000   0.000000   0.000000
    38  H    0.000000   0.000001  -0.000002   0.000000   0.000000   0.000000
    39  H   -0.000001   0.000001  -0.000002   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H   -0.000003   0.000012  -0.000010   0.000000   0.000000   0.000000
    42  H   -0.000005   0.000007  -0.000009   0.000000   0.000000   0.000000
    43  H    0.000007  -0.000054  -0.000062   0.000000   0.000000   0.000000
    44  H   -0.000619  -0.000289   0.000322   0.000000   0.000000   0.000000
    45  H   -0.000199   0.000545  -0.000055   0.000000   0.000000   0.000000
    46  O    0.000000   0.000033  -0.000803   0.000000   0.000000   0.000000
    47  H    0.000000   0.000015  -0.000095   0.000000   0.000000   0.000000
    48  H    0.000000  -0.000002   0.000052   0.000000   0.000000   0.000000
    49  Co   0.000061   0.000096  -0.037594   0.000000  -0.000002   0.000001
              25         26         27         28         29         30
     1  C   -0.000047   0.000052  -0.000005  -0.000018   0.000000   0.000000
     2  C    0.000099  -0.000118   0.000035   0.000026   0.000001   0.000000
     3  C   -0.000100   0.000118  -0.000177   0.000286   0.000049   0.000000
     4  C   -0.000002  -0.000010   0.000448  -0.000065   0.000022   0.000000
     5  N   -0.000002   0.000032  -0.000005   0.000136   0.000147   0.000000
     6  C   -0.000008   0.000018  -0.000088  -0.000335  -0.000288   0.000000
     7  N    0.000007   0.000001   0.000037   0.000095   0.000097   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000027
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000004
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000017
    11  C    0.000000   0.000000  -0.000007   0.000000   0.000000   0.000005
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000004
    13  C    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000002
    14  N    0.000000   0.000000   0.000013   0.000000   0.000003  -0.000001
    15  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    18  C    0.000000   0.000000   0.000000  -0.000001  -0.000106   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
    21  N    0.000000   0.000000   0.000002   0.000000   0.000029   0.000000
    22  H    0.000009  -0.000009   0.000000   0.000001   0.000000   0.000000
    23  H    0.000001  -0.000002   0.000000   0.000001   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    25  H    0.000071   0.000003   0.000008   0.000001   0.000000   0.000000
    26  H    0.000003  -0.000267   0.000000   0.000016   0.000000   0.000000
    27  H    0.000008   0.000000   0.000235   0.000000   0.000000   0.000000
    28  H    0.000001   0.000016   0.000000  -0.000517  -0.000007   0.000000
    29  H    0.000000   0.000000   0.000000  -0.000007  -0.000082   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000005
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000018
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000012   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000085   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000005   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000035   0.000000   0.000000   0.000000
    49  Co   0.000006  -0.000004  -0.000277  -0.000040   0.000185   0.000000
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000  -0.000013   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000039   0.000000
     8  C    0.000045  -0.000016  -0.000039   0.000123  -0.000003  -0.000041
     9  C   -0.000017  -0.000003   0.000042  -0.000183   0.000011   0.000033
    10  C    0.000004   0.000012  -0.000056   0.000081  -0.000251   0.000017
    11  C   -0.000001   0.000001   0.000004   0.000001   0.000522  -0.000133
    12  N    0.000001   0.000003   0.000006   0.000013   0.000001  -0.000548
    13  C    0.000000  -0.000001  -0.000001   0.000002  -0.000037  -0.000032
    14  N    0.000000   0.000001   0.000012  -0.000007  -0.000025   0.000272
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.000018   0.000000  -0.000003   0.000000   0.000000   0.000000
    31  H    0.000043   0.000007   0.000008  -0.000020   0.000000   0.000001
    32  H    0.000007  -0.000004   0.000001   0.000000   0.000000   0.000003
    33  H    0.000008   0.000001   0.000131  -0.000035   0.000006   0.000002
    34  H   -0.000020   0.000000  -0.000035  -0.000085   0.000000  -0.000003
    35  H    0.000000   0.000000   0.000006   0.000000   0.000362   0.000000
    36  H    0.000001   0.000003   0.000002  -0.000003   0.000000   0.001039
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000055
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000020   0.000000
    49  Co   0.000000   0.000000   0.000000  -0.000001  -0.000047  -0.000024
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000001   0.000000   0.000001   0.000000   0.000000   0.000000
     7  N    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000042   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C   -0.000027   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.000299   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000313   0.000001   0.000000   0.000000   0.000000   0.000000
    14  N   -0.000109   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000001  -0.000018  -0.000009  -0.000013  -0.000037  -0.000023
    16  C   -0.000001  -0.000014  -0.000011   0.000003   0.000026   0.000039
    17  C    0.000016   0.000036   0.000025   0.000007  -0.000059  -0.000069
    18  C   -0.000017  -0.000016  -0.000012  -0.000002  -0.000003  -0.000011
    19  N   -0.000001   0.000000  -0.000001   0.000000  -0.000003  -0.000005
    20  C    0.000011   0.000001   0.000001   0.000000   0.000012   0.000007
    21  N    0.000099  -0.000002  -0.000002   0.000000  -0.000010  -0.000009
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000055   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.001470   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000027   0.000003   0.000002   0.000002   0.000001
    39  H    0.000000   0.000003   0.000010   0.000004   0.000003   0.000002
    40  H    0.000000   0.000002   0.000004  -0.000007   0.000000   0.000002
    41  H    0.000000   0.000002   0.000003   0.000000   0.000327  -0.000001
    42  H    0.000000   0.000001   0.000002   0.000002  -0.000001   0.000265
    43  H   -0.000017  -0.000004  -0.000007   0.000000   0.000000  -0.000001
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000014  -0.000015
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Co  -0.000032  -0.000002   0.000004  -0.000002  -0.000010   0.000000
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000  -0.000007   0.000000  -0.000006
     4  C   -0.000003   0.000000   0.000000  -0.000465   0.000046   0.000217
     5  N   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000045   0.000000   0.000000  -0.000015   0.000001  -0.000001
     7  N   -0.000104   0.000000   0.000004   0.002958  -0.000097  -0.000242
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000  -0.000005   0.000000  -0.000008
    11  C   -0.000002   0.000000   0.000000  -0.000147  -0.000012   0.000294
    12  N   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000133   0.000000   0.000000   0.000022   0.000000  -0.000008
    14  N    0.000016   0.000000   0.000001   0.001091   0.000045  -0.000527
    15  C    0.000020   0.000002   0.000000   0.000000   0.000000   0.000000
    16  C    0.000032   0.000079   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000145   0.000183  -0.000024  -0.000005   0.000000   0.000000
    18  C    0.000921  -0.000126  -0.000037  -0.000042   0.000001   0.000001
    19  N    0.000007  -0.000619  -0.000199   0.000000   0.000000   0.000000
    20  C   -0.000054  -0.000289   0.000545   0.000033   0.000015  -0.000002
    21  N   -0.000062   0.000322  -0.000055  -0.000803  -0.000095   0.000052
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000085   0.000005   0.000035
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000012   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000  -0.000005   0.000000   0.000020
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000017   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000  -0.000014   0.000000   0.000000   0.000000   0.000000
    42  H   -0.000001  -0.000015   0.000000   0.000000   0.000000   0.000000
    43  H    0.000620   0.000000   0.000001   0.000002   0.000000   0.000000
    44  H    0.000000   0.000904   0.000049   0.000000   0.000000   0.000000
    45  H    0.000001   0.000049   0.000504  -0.000001   0.000002   0.000000
    46  O    0.000002   0.000000  -0.000001  -0.063387   0.002121   0.002810
    47  H    0.000000   0.000000   0.000002   0.002121  -0.000448  -0.001311
    48  H    0.000000   0.000000   0.000000   0.002810  -0.001311   0.002917
    49  Co  -0.000665   0.000034  -0.000144   0.024562  -0.001794  -0.003110
              49
     1  C    0.000009
     2  C   -0.000013
     3  C    0.000232
     4  C   -0.003184
     5  N    0.000106
     6  C    0.000613
     7  N   -0.013884
     8  C    0.000005
     9  C   -0.000008
    10  C    0.000127
    11  C   -0.001505
    12  N    0.000150
    13  C    0.001163
    14  N   -0.030011
    15  C   -0.000003
    16  C   -0.000021
    17  C    0.000384
    18  C    0.003291
    19  N    0.000061
    20  C    0.000096
    21  N   -0.037594
    22  H    0.000000
    23  H   -0.000002
    24  H    0.000001
    25  H    0.000006
    26  H   -0.000004
    27  H   -0.000277
    28  H   -0.000040
    29  H    0.000185
    30  H    0.000000
    31  H    0.000000
    32  H    0.000000
    33  H    0.000000
    34  H   -0.000001
    35  H   -0.000047
    36  H   -0.000024
    37  H   -0.000032
    38  H   -0.000002
    39  H    0.000004
    40  H   -0.000002
    41  H   -0.000010
    42  H    0.000000
    43  H   -0.000665
    44  H    0.000034
    45  H   -0.000144
    46  O    0.024562
    47  H   -0.001794
    48  H   -0.003110
    49  Co   0.953598
 Mulliken charges and spin densities:
               1          2
     1  C   -0.598803   0.000153
     2  C   -0.453232   0.000539
     3  C    0.384711   0.000165
     4  C   -0.281980   0.002910
     5  N   -0.389253   0.002689
     6  C   -0.054723  -0.000743
     7  N   -0.288021   0.013607
     8  C   -0.598095  -0.000056
     9  C   -0.452290   0.000558
    10  C    0.389292  -0.000344
    11  C   -0.286846   0.000618
    12  N   -0.391406  -0.000171
    13  C   -0.064844  -0.013218
    14  N   -0.292784   0.058955
    15  C   -0.607181   0.000052
    16  C   -0.419038   0.000050
    17  C    0.326992   0.004590
    18  C   -0.308760  -0.003658
    19  N   -0.377022   0.001104
    20  C   -0.091184  -0.003295
    21  N   -0.291523   0.069898
    22  H    0.252847   0.000118
    23  H    0.206678  -0.000014
    24  H    0.197325  -0.000004
    25  H    0.230254   0.000046
    26  H    0.235244  -0.000168
    27  H    0.250483   0.000343
    28  H    0.368567  -0.000420
    29  H    0.278994   0.000062
    30  H    0.207493  -0.000007
    31  H    0.251905   0.000054
    32  H    0.198000   0.000002
    33  H    0.231280   0.000077
    34  H    0.232340  -0.000115
    35  H    0.241471   0.000578
    36  H    0.368313   0.000640
    37  H    0.293359   0.001424
    38  H    0.197074   0.000017
    39  H    0.194447   0.000010
    40  H    0.252986  -0.000006
    41  H    0.242169   0.000233
    42  H    0.244527   0.000180
    43  H    0.293634   0.000739
    44  H    0.371489   0.000508
    45  H    0.283510   0.000644
    46  O   -0.757344  -0.031202
    47  H    0.477276  -0.001523
    48  H    0.477422   0.001131
    49  Co   0.824247   0.892249
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.058047   0.000252
     2  C    0.012267   0.000416
     3  C    0.384711   0.000165
     4  C   -0.031498   0.003253
     5  N   -0.020686   0.002269
     6  C    0.224271  -0.000681
     7  N   -0.288021   0.013607
     8  C    0.059304  -0.000007
     9  C    0.011330   0.000521
    10  C    0.389292  -0.000344
    11  C   -0.045375   0.001196
    12  N   -0.023093   0.000469
    13  C    0.228514  -0.011794
    14  N   -0.292784   0.058955
    15  C    0.037326   0.000073
    16  C    0.067658   0.000463
    17  C    0.326992   0.004590
    18  C   -0.015126  -0.002919
    19  N   -0.005532   0.001612
    20  C    0.192326  -0.002651
    21  N   -0.291523   0.069898
    46  O    0.197353  -0.031593
    49  Co   0.824247   0.892249
 Electronic spatial extent (au):  <R**2>=           9937.3276
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.9159    Y=             -0.9273    Z=             -3.2215  Tot=              3.8611
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -43.0354   YY=            -74.1934   ZZ=            -86.4182
   XY=             -0.0158   XZ=              3.4769   YZ=              3.6447
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.8469   YY=             -6.3111   ZZ=            -18.5359
   XY=             -0.0158   XZ=              3.4769   YZ=              3.6447
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            203.4505  YYY=             98.6273  ZZZ=           -150.5427  XYY=           -112.4723
  XXY=            -74.2733  XXZ=             -7.6371  XZZ=              6.5008  YZZ=            -59.6250
  YYZ=             66.6403  XYZ=             25.1716
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4241.2716 YYYY=          -3524.3705 ZZZZ=          -1290.3644 XXXY=           -103.2424
 XXXZ=            -49.5979 YYYX=             15.7069 YYYZ=             41.8955 ZZZX=            108.3197
 ZZZY=             82.6524 XXYY=          -1365.6211 XXZZ=          -1055.4268 YYZZ=           -944.6701
 XXYZ=             10.3447 YYXZ=           -136.5060 ZZXY=             10.6370
 N-N= 2.161457247717D+03 E-N=-6.927601070080D+03  KE= 1.071721780884D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00008       0.09060       0.03233       0.03022
     2  C(13)              0.00030       0.33679       0.12018       0.11234
     3  C(13)              0.00139       1.56358       0.55792       0.52155
     4  C(13)              0.00560       6.29905       2.24766       2.10114
     5  N(14)              0.00021       0.06632       0.02366       0.02212
     6  C(13)             -0.00645      -7.24920      -2.58669      -2.41807
     7  N(14)              0.01690       5.46136       1.94875       1.82171
     8  C(13)             -0.00007      -0.07561      -0.02698      -0.02522
     9  C(13)              0.00031       0.34957       0.12474       0.11660
    10  C(13)              0.00236       2.64928       0.94533       0.88370
    11  C(13)              0.00383       4.30722       1.53692       1.43673
    12  N(14)              0.00351       1.13424       0.40473       0.37834
    13  C(13)              0.00023       0.25481       0.09092       0.08500
    14  N(14)              0.07861      25.40083       9.06365       8.47280
    15  C(13)              0.00005       0.05562       0.01985       0.01855
    16  C(13)              0.00005       0.05529       0.01973       0.01844
    17  C(13)              0.00293       3.29729       1.17655       1.09986
    18  C(13)              0.00005       0.05313       0.01896       0.01772
    19  N(14)              0.00452       1.45996       0.52095       0.48699
    20  C(13)              0.00279       3.13607       1.11903       1.04608
    21  N(14)              0.08759      28.30064      10.09837       9.44008
    22  H(1)               0.00005       0.23565       0.08409       0.07860
    23  H(1)               0.00000      -0.00440      -0.00157      -0.00147
    24  H(1)               0.00000       0.00825       0.00294       0.00275
    25  H(1)               0.00003       0.12508       0.04463       0.04172
    26  H(1)              -0.00008      -0.37707      -0.13455      -0.12578
    27  H(1)               0.00015       0.66684       0.23794       0.22243
    28  H(1)              -0.00020      -0.89409      -0.31903      -0.29824
    29  H(1)               0.00006       0.27591       0.09845       0.09204
    30  H(1)               0.00000      -0.00009      -0.00003      -0.00003
    31  H(1)               0.00004       0.15989       0.05705       0.05333
    32  H(1)               0.00000       0.00671       0.00239       0.00224
    33  H(1)               0.00004       0.17355       0.06193       0.05789
    34  H(1)              -0.00009      -0.38318      -0.13673      -0.12781
    35  H(1)               0.00042       1.86357       0.66497       0.62162
    36  H(1)               0.00024       1.09359       0.39022       0.36478
    37  H(1)               0.00052       2.30790       0.82352       0.76983
    38  H(1)               0.00000       0.01796       0.00641       0.00599
    39  H(1)               0.00000       0.00376       0.00134       0.00125
    40  H(1)               0.00000      -0.01146      -0.00409      -0.00382
    41  H(1)               0.00011       0.49932       0.17817       0.16656
    42  H(1)               0.00008       0.37701       0.13453       0.12576
    43  H(1)               0.00052       2.31437       0.82583       0.77199
    44  H(1)               0.00017       0.77163       0.27534       0.25739
    45  H(1)               0.00039       1.74619       0.62308       0.58247
    46  O(17)             -0.08879      53.82471      19.20599      17.95399
    47  H(1)              -0.00073      -3.27792      -1.16964      -1.09340
    48  H(1)               0.00125       5.59039       1.99479       1.86475
    49  Co(59)             0.00000       0.00094       0.00034       0.00031
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000716     -0.000424     -0.000292
     2   Atom        0.001139     -0.000449     -0.000690
     3   Atom        0.001105     -0.004256      0.003151
     4   Atom        0.007620      0.000825     -0.008445
     5   Atom       -0.000223     -0.001930      0.002153
     6   Atom       -0.003427     -0.004037      0.007464
     7   Atom       -0.010651      0.044462     -0.033811
     8   Atom       -0.000046      0.000191     -0.000145
     9   Atom       -0.000006      0.000803     -0.000797
    10   Atom       -0.001156      0.001985     -0.000829
    11   Atom        0.003975      0.002172     -0.006148
    12   Atom        0.002107     -0.001865     -0.000243
    13   Atom        0.001848     -0.001014     -0.000834
    14   Atom       -0.046440      0.111523     -0.065083
    15   Atom        0.000032     -0.000777      0.000745
    16   Atom        0.000867     -0.001101      0.000234
    17   Atom        0.002891     -0.000602     -0.002290
    18   Atom        0.002026     -0.008873      0.006846
    19   Atom        0.007067     -0.006256     -0.000811
    20   Atom        0.009438     -0.005742     -0.003697
    21   Atom        0.092019     -0.052474     -0.039545
    22   Atom        0.000371     -0.000183     -0.000189
    23   Atom        0.000830     -0.000540     -0.000291
    24   Atom        0.000199     -0.000328      0.000129
    25   Atom        0.000748     -0.000014     -0.000734
    26   Atom        0.000073      0.000317     -0.000391
    27   Atom        0.004786     -0.000536     -0.004249
    28   Atom       -0.000890      0.000030      0.000859
    29   Atom       -0.003158     -0.000979      0.004137
    30   Atom        0.000070     -0.000110      0.000040
    31   Atom       -0.000005      0.000116     -0.000110
    32   Atom       -0.000288      0.000202      0.000086
    33   Atom        0.000339      0.000408     -0.000747
    34   Atom       -0.000298      0.000789     -0.000490
    35   Atom        0.005494     -0.000220     -0.005274
    36   Atom       -0.000793      0.001249     -0.000456
    37   Atom       -0.002488      0.002973     -0.000486
    38   Atom       -0.000134     -0.000690      0.000825
    39   Atom       -0.000239     -0.000809      0.001048
    40   Atom        0.000001     -0.000445      0.000443
    41   Atom        0.000505     -0.000555      0.000049
    42   Atom        0.000669     -0.000601     -0.000067
    43   Atom       -0.001624     -0.004129      0.005753
    44   Atom        0.002298     -0.001232     -0.001066
    45   Atom        0.005397     -0.003334     -0.002063
    46   Atom        0.032332      0.073385     -0.105716
    47   Atom       -0.005060     -0.005927      0.010987
    48   Atom        0.001712     -0.006207      0.004495
    49   Atom        2.155085      0.483814     -2.638898
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000424     -0.000809     -0.000327
     2   Atom        0.001515     -0.001191     -0.000770
     3   Atom        0.003188     -0.004293     -0.003015
     4   Atom        0.009262     -0.003961     -0.001590
     5   Atom       -0.006662     -0.005848      0.003256
     6   Atom        0.002819     -0.005974      0.004072
     7   Atom        0.033168     -0.003448     -0.026741
     8   Atom       -0.000642     -0.000494      0.000665
     9   Atom       -0.001724     -0.000833      0.001356
    10   Atom       -0.003211     -0.001210      0.007987
    11   Atom       -0.010377     -0.005056      0.004351
    12   Atom       -0.002511     -0.003845      0.012743
    13   Atom       -0.002819      0.010144      0.021405
    14   Atom       -0.051922     -0.011899      0.042911
    15   Atom        0.000013      0.000910      0.000122
    16   Atom       -0.000080      0.001661     -0.000087
    17   Atom       -0.000457      0.003620     -0.000924
    18   Atom       -0.001405      0.007918      0.000992
    19   Atom       -0.000240      0.004947      0.000850
    20   Atom       -0.000905     -0.003028      0.000636
    21   Atom       -0.014114      0.083981     -0.011444
    22   Atom        0.000392     -0.000400     -0.000199
    23   Atom        0.000441     -0.000851     -0.000258
    24   Atom        0.000406     -0.000694     -0.000366
    25   Atom        0.001152     -0.000275     -0.000238
    26   Atom        0.000763     -0.000435     -0.000490
    27   Atom        0.006253      0.001424      0.000443
    28   Atom        0.000404     -0.000809     -0.001598
    29   Atom       -0.000119      0.000507     -0.003482
    30   Atom       -0.000660     -0.000755      0.000631
    31   Atom       -0.000423     -0.000311      0.000354
    32   Atom       -0.000408     -0.000373      0.000661
    33   Atom       -0.001177     -0.000280      0.000339
    34   Atom       -0.000637     -0.000228      0.000380
    35   Atom       -0.006340     -0.000088      0.000492
    36   Atom       -0.000054     -0.000157      0.001332
    37   Atom        0.002912      0.002488      0.004450
    38   Atom        0.000251      0.001003      0.000454
    39   Atom       -0.000098      0.000965     -0.000195
    40   Atom        0.000031      0.000608      0.000054
    41   Atom       -0.000289      0.000931     -0.000220
    42   Atom        0.000231      0.000896      0.000131
    43   Atom        0.000487      0.004554      0.001210
    44   Atom       -0.000575      0.000347      0.000027
    45   Atom       -0.001921     -0.003646      0.000824
    46   Atom        0.055055     -0.060620      0.022948
    47   Atom        0.003165      0.004942      0.003298
    48   Atom       -0.000435      0.012067     -0.001539
    49   Atom       -1.588041     -2.933215      0.005145
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0008    -0.104    -0.037    -0.035  0.3633  0.3622  0.8584
     1 C(13)  Bbb    -0.0006    -0.074    -0.026    -0.025 -0.4207  0.8858 -0.1958
              Bcc     0.0013     0.178     0.063     0.059  0.8313  0.2899 -0.4742
 
              Baa    -0.0014    -0.185    -0.066    -0.062 -0.3476  0.8643  0.3636
     2 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057  0.5117 -0.1501  0.8459
              Bcc     0.0027     0.356     0.127     0.119  0.7857  0.4801 -0.3901
 
              Baa    -0.0059    -0.790    -0.282    -0.263 -0.3303  0.9313  0.1538
     3 C(13)  Bbb    -0.0022    -0.294    -0.105    -0.098  0.7284  0.1479  0.6690
              Bcc     0.0081     1.084     0.387     0.361 -0.6002 -0.3330  0.7272
 
              Baa    -0.0094    -1.265    -0.451    -0.422  0.2778 -0.1028  0.9551
     4 C(13)  Bbb    -0.0054    -0.725    -0.259    -0.242 -0.5137  0.8243  0.2381
              Bcc     0.0148     1.990     0.710     0.664  0.8118  0.5568 -0.1762
 
              Baa    -0.0081    -0.311    -0.111    -0.104  0.7149  0.6716  0.1949
     5 N(14)  Bbb    -0.0026    -0.101    -0.036    -0.034  0.3160 -0.5589  0.7667
              Bcc     0.0107     0.413     0.147     0.138  0.6238 -0.4865 -0.6117
 
              Baa    -0.0095    -1.279    -0.456    -0.426  0.6713 -0.6319  0.3874
     6 C(13)  Bbb    -0.0011    -0.143    -0.051    -0.048  0.6518  0.7521  0.0974
              Bcc     0.0106     1.422     0.507     0.474 -0.3529  0.1871  0.9167
 
              Baa    -0.0440    -1.696    -0.605    -0.566 -0.2790  0.3723  0.8852
     7 N(14)  Bbb    -0.0227    -0.874    -0.312    -0.292  0.8770 -0.2768  0.3928
              Bcc     0.0666     2.570     0.917     0.857  0.3913  0.8859 -0.2493
 
              Baa    -0.0007    -0.089    -0.032    -0.030 -0.0329 -0.6293  0.7765
     8 C(13)  Bbb    -0.0006    -0.075    -0.027    -0.025  0.8425  0.4005  0.3602
              Bcc     0.0012     0.164     0.059     0.055 -0.5376  0.6661  0.5170
 
              Baa    -0.0016    -0.216    -0.077    -0.072 -0.2730 -0.6122  0.7421
     9 C(13)  Bbb    -0.0012    -0.167    -0.060    -0.056  0.7852  0.3039  0.5395
              Bcc     0.0029     0.383     0.137     0.128 -0.5558  0.7300  0.3978
 
              Baa    -0.0077    -1.040    -0.371    -0.347 -0.1876 -0.6593  0.7281
    10 C(13)  Bbb    -0.0019    -0.257    -0.092    -0.086  0.9389  0.0973  0.3300
              Bcc     0.0097     1.297     0.463     0.433 -0.2884  0.7456  0.6008
 
              Baa    -0.0082    -1.106    -0.395    -0.369  0.3583 -0.0327  0.9330
    11 C(13)  Bbb    -0.0073    -0.979    -0.349    -0.327  0.6105  0.7643 -0.2077
              Bcc     0.0155     2.085     0.744     0.696  0.7064 -0.6440 -0.2939
 
              Baa    -0.0139    -0.535    -0.191    -0.178 -0.0527  0.7218 -0.6901
    12 N(14)  Bbb     0.0004     0.014     0.005     0.005  0.9278  0.2909  0.2334
              Bcc     0.0135     0.521     0.186     0.174 -0.3692  0.6280  0.6850
 
              Baa    -0.0255    -3.417    -1.219    -1.140 -0.3239 -0.6440  0.6931
    13 C(13)  Bbb     0.0035     0.470     0.168     0.157  0.9056 -0.4231  0.0300
              Bcc     0.0220     2.947     1.052     0.983  0.2739  0.6373  0.7203
 
              Baa    -0.0750    -2.891    -1.032    -0.964 -0.0034 -0.2251  0.9743
    14 N(14)  Bbb    -0.0619    -2.388    -0.852    -0.797  0.9603  0.2711  0.0660
              Bcc     0.1369     5.279     1.884     1.761 -0.2790  0.9358  0.2153
 
              Baa    -0.0008    -0.107    -0.038    -0.036  0.1932  0.9625 -0.1903
    15 C(13)  Bbb    -0.0006    -0.077    -0.027    -0.026  0.8045 -0.2665 -0.5309
              Bcc     0.0014     0.184     0.066     0.061  0.5617  0.0505  0.8258
 
              Baa    -0.0011    -0.154    -0.055    -0.051 -0.5859  0.3573  0.7273
    16 C(13)  Bbb    -0.0011    -0.147    -0.053    -0.049  0.2531  0.9333 -0.2546
              Bcc     0.0022     0.301     0.108     0.101  0.7698 -0.0349  0.6373
 
              Baa    -0.0043    -0.571    -0.204    -0.190 -0.4368  0.1687  0.8836
    17 C(13)  Bbb    -0.0006    -0.084    -0.030    -0.028  0.2110  0.9741 -0.0817
              Bcc     0.0049     0.655     0.234     0.218  0.8745 -0.1507  0.4611
 
              Baa    -0.0094    -1.262    -0.450    -0.421  0.2383  0.9554 -0.1744
    18 C(13)  Bbb    -0.0033    -0.444    -0.158    -0.148  0.7672 -0.2953 -0.5694
              Bcc     0.0127     1.706     0.609     0.569  0.5955 -0.0018  0.8034
 
              Baa    -0.0065    -0.250    -0.089    -0.083  0.1026  0.9668 -0.2341
    19 N(14)  Bbb    -0.0030    -0.114    -0.041    -0.038 -0.4226  0.2554  0.8696
              Bcc     0.0095     0.365     0.130     0.122  0.9005  0.0098  0.4348
 
              Baa    -0.0059    -0.795    -0.284    -0.265  0.0034  0.9628 -0.2703
    20 C(13)  Bbb    -0.0042    -0.570    -0.203    -0.190  0.2250  0.2626  0.9383
              Bcc     0.0102     1.364     0.487     0.455  0.9744 -0.0640 -0.2157
 
              Baa    -0.0811    -3.126    -1.116    -1.043 -0.4217  0.1498  0.8943
    21 N(14)  Bbb    -0.0535    -2.064    -0.737    -0.689  0.1498  0.9842 -0.0942
              Bcc     0.1346     5.191     1.852     1.731  0.8943 -0.0942  0.4375
 
              Baa    -0.0004    -0.212    -0.076    -0.071  0.5423 -0.2446  0.8038
    22 H(1)   Bbb    -0.0004    -0.204    -0.073    -0.068 -0.2317  0.8760  0.4230
              Bcc     0.0008     0.416     0.149     0.139  0.8076  0.4156 -0.4184
 
              Baa    -0.0008    -0.402    -0.143    -0.134  0.4170  0.2094  0.8844
    23 H(1)   Bbb    -0.0007    -0.357    -0.127    -0.119 -0.3193  0.9448 -0.0732
              Bcc     0.0014     0.758     0.271     0.253  0.8510  0.2519 -0.4609
 
              Baa    -0.0006    -0.294    -0.105    -0.098 -0.6067  0.7676 -0.2064
    24 H(1)   Bbb    -0.0005    -0.278    -0.099    -0.093  0.4161  0.5279  0.7404
              Bcc     0.0011     0.572     0.204     0.191  0.6773  0.3633 -0.6397
 
              Baa    -0.0009    -0.459    -0.164    -0.153 -0.4865  0.7754  0.4025
    25 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138  0.3509 -0.2485  0.9029
              Bcc     0.0016     0.873     0.311     0.291  0.8001  0.5805 -0.1512
 
              Baa    -0.0007    -0.350    -0.125    -0.117  0.3551  0.1830  0.9167
    26 H(1)   Bbb    -0.0006    -0.307    -0.110    -0.102  0.7136 -0.6865 -0.1394
              Bcc     0.0012     0.658     0.235     0.219  0.6038  0.7037 -0.3744
 
              Baa    -0.0050    -2.653    -0.947    -0.885 -0.4964  0.6413  0.5851
    27 H(1)   Bbb    -0.0041    -2.189    -0.781    -0.730  0.2507 -0.5394  0.8039
              Bcc     0.0091     4.842     1.728     1.615  0.8311  0.5457  0.1070
 
              Baa    -0.0013    -0.717    -0.256    -0.239  0.6079  0.5197  0.6003
    28 H(1)   Bbb    -0.0010    -0.532    -0.190    -0.177  0.7483 -0.6277 -0.2144
              Bcc     0.0023     1.249     0.446     0.416 -0.2654 -0.5796  0.7705
 
              Baa    -0.0032    -1.717    -0.613    -0.573  0.9668 -0.1985 -0.1607
    29 H(1)   Bbb    -0.0027    -1.446    -0.516    -0.482  0.2493  0.8706  0.4242
              Bcc     0.0059     3.163     1.129     1.055  0.0556 -0.4502  0.8912
 
              Baa    -0.0007    -0.376    -0.134    -0.125  0.7783  0.2563  0.5732
    30 H(1)   Bbb    -0.0007    -0.357    -0.127    -0.119  0.1485  0.8119 -0.5646
              Bcc     0.0014     0.733     0.261     0.244  0.6101 -0.5245 -0.5938
 
              Baa    -0.0004    -0.200    -0.071    -0.067  0.7913  0.2973  0.5343
    31 H(1)   Bbb    -0.0004    -0.197    -0.070    -0.066 -0.2090 -0.6896  0.6934
              Bcc     0.0007     0.397     0.142     0.132 -0.5746  0.6604  0.4835
 
              Baa    -0.0005    -0.277    -0.099    -0.092  0.2429  0.7262 -0.6432
    32 H(1)   Bbb    -0.0005    -0.277    -0.099    -0.092  0.8905  0.0960  0.4447
              Bcc     0.0010     0.554     0.198     0.185 -0.3847  0.6808  0.6234
 
              Baa    -0.0009    -0.455    -0.162    -0.152 -0.3142 -0.5087  0.8016
    33 H(1)   Bbb    -0.0008    -0.416    -0.148    -0.139  0.6592  0.4907  0.5698
              Bcc     0.0016     0.871     0.311     0.290 -0.6832  0.7074  0.1812
 
              Baa    -0.0006    -0.345    -0.123    -0.115  0.6745  0.1061  0.7306
    34 H(1)   Bbb    -0.0006    -0.295    -0.105    -0.098 -0.6130 -0.4710  0.6344
              Bcc     0.0012     0.639     0.228     0.213 -0.4114  0.8757  0.2527
 
              Baa    -0.0054    -2.884    -1.029    -0.962 -0.1545 -0.2789  0.9478
    35 H(1)   Bbb    -0.0042    -2.238    -0.798    -0.746  0.5211  0.7920  0.3180
              Bcc     0.0096     5.121     1.827     1.708  0.8394 -0.5431 -0.0230
 
              Baa    -0.0012    -0.648    -0.231    -0.216  0.2585 -0.4550  0.8521
    36 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137  0.9650  0.1619 -0.2063
              Bcc     0.0020     1.058     0.378     0.353 -0.0440  0.8757  0.4809
 
              Baa    -0.0042    -2.226    -0.794    -0.742  0.8043  0.0413 -0.5928
    37 H(1)   Bbb    -0.0033    -1.763    -0.629    -0.588 -0.4746  0.6448 -0.5991
              Bcc     0.0075     3.989     1.423     1.330  0.3575  0.7632  0.5383
 
              Baa    -0.0008    -0.439    -0.157    -0.147  0.2801  0.8682 -0.4096
    38 H(1)   Bbb    -0.0008    -0.401    -0.143    -0.134  0.8086 -0.4433 -0.3869
              Bcc     0.0016     0.841     0.300     0.280  0.5175  0.2228  0.8262
 
              Baa    -0.0008    -0.442    -0.158    -0.148 -0.0265  0.9928  0.1165
    39 H(1)   Bbb    -0.0008    -0.403    -0.144    -0.134  0.8825  0.0780 -0.4639
              Bcc     0.0016     0.845     0.302     0.282  0.4696 -0.0906  0.8782
 
              Baa    -0.0004    -0.240    -0.086    -0.080  0.1618  0.9722 -0.1692
    40 H(1)   Bbb    -0.0004    -0.226    -0.081    -0.075  0.8035 -0.2293 -0.5494
              Bcc     0.0009     0.465     0.166     0.155  0.5729  0.0470  0.8183
 
              Baa    -0.0007    -0.364    -0.130    -0.121 -0.6277 -0.0859  0.7737
    41 H(1)   Bbb    -0.0006    -0.333    -0.119    -0.111  0.0961  0.9777  0.1865
              Bcc     0.0013     0.697     0.249     0.233  0.7725 -0.1914  0.6054
 
              Baa    -0.0007    -0.361    -0.129    -0.121 -0.5489  0.4376  0.7122
    42 H(1)   Bbb    -0.0006    -0.335    -0.120    -0.112  0.1430  0.8886 -0.4357
              Bcc     0.0013     0.697     0.249     0.232  0.8235  0.1373  0.5504
 
              Baa    -0.0043    -2.284    -0.815    -0.762  0.1029  0.9809 -0.1649
    43 H(1)   Bbb    -0.0038    -2.018    -0.720    -0.673  0.8982 -0.1628 -0.4083
              Bcc     0.0081     4.302     1.535     1.435  0.4274  0.1061  0.8978
 
              Baa    -0.0013    -0.720    -0.257    -0.240  0.1765  0.9357 -0.3056
    44 H(1)   Bbb    -0.0011    -0.573    -0.204    -0.191 -0.0434  0.3175  0.9473
              Bcc     0.0024     1.293     0.461     0.431  0.9833 -0.1540  0.0966
 
              Baa    -0.0038    -2.002    -0.714    -0.668  0.1080  0.9653 -0.2377
    45 H(1)   Bbb    -0.0035    -1.890    -0.674    -0.630  0.4040  0.1759  0.8977
              Bcc     0.0073     3.891     1.389     1.298  0.9084 -0.1929 -0.3710
 
              Baa    -0.1369     9.906     3.535     3.304  0.3874 -0.1996  0.9001
    46 O(17)  Bbb     0.0239    -1.733    -0.618    -0.578  0.6961 -0.5768 -0.4275
              Bcc     0.1129    -8.173    -2.916    -2.726  0.6045  0.7921 -0.0844
 
              Baa    -0.0087    -4.657    -1.662    -1.553 -0.6924  0.7195  0.0532
    47 H(1)   Bbb    -0.0045    -2.411    -0.860    -0.804  0.6614  0.6625 -0.3517
              Bcc     0.0132     7.068     2.522     2.358  0.2883  0.2083  0.9346
 
              Baa    -0.0092    -4.914    -1.754    -1.639  0.7168 -0.2328 -0.6572
    48 H(1)   Bbb    -0.0061    -3.274    -1.168    -1.092  0.2175  0.9702 -0.1064
              Bcc     0.0153     8.188     2.922     2.731  0.6625 -0.0666  0.7461
 
              Baa    -4.1350  -522.159  -186.319  -174.173  0.4492  0.1535  0.8802
    49 Co(59) Bbb     0.0124     1.565     0.558     0.522  0.2708  0.9154 -0.2978
              Bcc     4.1226   520.594   185.761   173.651  0.8514 -0.3721 -0.3696
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13217 LenP2D=   51953.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000114310   -0.001047185    0.000067566
      3        6          -0.001819169   -0.001214842    0.002129797
      4        6          -0.001077753   -0.000071979    0.001323740
      5        7          -0.001019768    0.004673000   -0.008864550
      6        6           0.002885668   -0.001288901    0.003014016
      7        7           0.000343214    0.008775571   -0.016008992
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001140219    0.000860255   -0.000932684
     10        6          -0.001988660    0.002729882    0.001398695
     11        6           0.001086431    0.000322600   -0.002230458
     12        7          -0.001901308   -0.008416886   -0.003787777
     13        6           0.004183790    0.004114413    0.001085688
     14        7          -0.001105278   -0.013202164   -0.010184227
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000080242    0.000166110    0.000878422
     17        6           0.001113298   -0.000248422   -0.000728183
     18        6          -0.001292007    0.000834477    0.003324489
     19        7          -0.006040527    0.000725776   -0.000047329
     20        6           0.004066840   -0.001982716   -0.004617680
     21        7          -0.014860445    0.002303689    0.004777049
     22        1           0.000917199    0.000243494   -0.000468239
     23        1          -0.000788778    0.001708462   -0.000153429
     24        1          -0.000703007   -0.000065149   -0.000307297
     25        1          -0.000824259   -0.001043295    0.000271460
     26        1           0.000079745    0.000678439   -0.000622152
     27        1           0.001530209   -0.000606236    0.003275280
     28        1           0.000394722   -0.000764704    0.001580104
     29        1          -0.000009176    0.000172396   -0.000519130
     30        1          -0.000372136    0.000089655    0.000504612
     31        1           0.000617148   -0.000392847   -0.000721071
     32        1          -0.000485512    0.000234307    0.000061983
     33        1          -0.000376476    0.000450303    0.000156738
     34        1           0.000198776   -0.000658151   -0.000113414
     35        1          -0.001139291    0.001182429    0.005086632
     36        1           0.000692866    0.001300775    0.000997313
     37        1           0.000020949   -0.000330693   -0.000058604
     38        1           0.000305372    0.000447571    0.000262630
     39        1           0.000201064   -0.000378192    0.000495346
     40        1          -0.000454100   -0.000035572   -0.000385914
     41        1          -0.000158376    0.000228472   -0.000377819
     42        1          -0.000221621   -0.000337643   -0.000281335
     43        1           0.000640022    0.000219331    0.000310266
     44        1           0.001165936   -0.000219424   -0.000726452
     45        1           0.000903743   -0.000032643   -0.000170015
     46        8          -0.077837765    0.022443402    0.011543903
     47        1          -0.003674176   -0.002154026   -0.007188870
     48        1           0.062648247   -0.021667982   -0.023604473
     49       27           0.033439572    0.003281337    0.038365265
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.077837765 RMS     0.010308014

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.069537034 RMS     0.005006321
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00816   0.00931   0.01077   0.01204   0.01373
     Eigenvalues ---    0.01438   0.01444   0.01587   0.01684   0.01699
     Eigenvalues ---    0.01839   0.01863   0.01868   0.01906   0.01930
     Eigenvalues ---    0.01938   0.02010   0.02125   0.02135   0.02159
     Eigenvalues ---    0.02276   0.02283   0.02287   0.03221   0.03436
     Eigenvalues ---    0.03904   0.04031   0.04112   0.04739   0.04875
     Eigenvalues ---    0.05315   0.05346   0.05371   0.05382   0.05402
     Eigenvalues ---    0.05491   0.05514   0.05530   0.05550   0.06755
     Eigenvalues ---    0.09280   0.09319   0.09334   0.10579   0.11174
     Eigenvalues ---    0.11559   0.11685   0.12790   0.12816   0.12831
     Eigenvalues ---    0.14412   0.15951   0.15990   0.15993   0.15995
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17555   0.19879   0.20712   0.22158
     Eigenvalues ---    0.22711   0.22735   0.22783   0.22941   0.23311
     Eigenvalues ---    0.23555   0.23700   0.23874   0.24731   0.24863
     Eigenvalues ---    0.24963   0.27343   0.27426   0.28007   0.31819
     Eigenvalues ---    0.31975   0.32103   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35994   0.35996
     Eigenvalues ---    0.36195   0.36316   0.36339   0.36358   0.39349
     Eigenvalues ---    0.39818   0.40177   0.42775   0.42803   0.43016
     Eigenvalues ---    0.45256   0.45414   0.45424   0.45571   0.45583
     Eigenvalues ---    0.45612   0.49452   0.49584   0.49722   0.53006
     Eigenvalues ---    0.54231   0.54400   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.53198603D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.968
 Iteration  1 RMS(Cart)=  0.06078516 RMS(Int)=  0.00118600
 Iteration  2 RMS(Cart)=  0.00179550 RMS(Int)=  0.00012037
 Iteration  3 RMS(Cart)=  0.00000623 RMS(Int)=  0.00012026
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00012026
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00062   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424   0.00113   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00155   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00080   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00111   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00100   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00047   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00021   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00036   0.00000   0.00000   0.00000   4.60240
    R1        2.93520   0.00084   0.00000   0.00222   0.00234   2.93754
    R2        2.07183  -0.00102   0.00000  -0.00271  -0.00270   2.06913
    R3        2.06677   0.00181   0.00000   0.00474   0.00464   2.07141
    R4        2.07596  -0.00068   0.00000  -0.00180  -0.00178   2.07418
    R5        2.83628   0.00108   0.00000   0.00337   0.00336   2.83964
    R6        2.06903   0.00042   0.00000   0.00110   0.00110   2.07013
    R7        2.07738  -0.00081   0.00000  -0.00216  -0.00216   2.07522
    R8        2.61666  -0.00017   0.00000   0.00022   0.00015   2.61681
    R9        2.65399  -0.00180   0.00000  -0.00436  -0.00431   2.64969
   R10        2.65914   0.00247   0.00000   0.00614   0.00608   2.66522
   R11        2.04559  -0.00355   0.00000  -0.00900  -0.00900   2.03659
   R12        2.58824  -0.00300   0.00000  -0.00598  -0.00593   2.58231
   R13        1.91304   0.00180   0.00000   0.00361   0.00361   1.91666
   R14        2.53984  -0.00053   0.00000  -0.00067  -0.00068   2.53916
   R15        2.03555  -0.00013   0.00000  -0.00033  -0.00033   2.03522
   R16        3.94638  -0.01563   0.00000  -0.10663  -0.10669   3.83970
   R17        2.93407   0.00092   0.00000   0.00287   0.00290   2.93697
   R18        2.07168   0.00013   0.00000   0.00033   0.00021   2.07189
   R19        2.07148  -0.00094   0.00000  -0.00249  -0.00242   2.06906
   R20        2.07489  -0.00033   0.00000  -0.00088  -0.00084   2.07405
   R21        2.83680   0.00020   0.00000   0.00256   0.00249   2.83929
   R22        2.06986   0.00016   0.00000   0.00042   0.00042   2.07028
   R23        2.07699  -0.00057   0.00000  -0.00151  -0.00151   2.07549
   R24        2.61656  -0.00091   0.00000  -0.00119  -0.00130   2.61526
   R25        2.65338  -0.00045   0.00000  -0.00132  -0.00128   2.65210
   R26        2.65675   0.00314   0.00000   0.00792   0.00784   2.66459
   R27        2.04088  -0.00121   0.00000  -0.00303  -0.00303   2.03785
   R28        2.58794  -0.00295   0.00000  -0.00512  -0.00509   2.58285
   R29        1.91318   0.00175   0.00000   0.00351   0.00351   1.91670
   R30        2.53812   0.00146   0.00000   0.00285   0.00283   2.54095
   R31        2.03590   0.00004   0.00000   0.00009   0.00009   2.03600
   R32        3.94348  -0.01452   0.00000  -0.09568  -0.09579   3.84769
   R33        2.92092  -0.00012   0.00000  -0.00120  -0.00123   2.91969
   R34        2.07291   0.00024   0.00000   0.00064   0.00064   2.07356
   R35        2.07294   0.00031   0.00000   0.00081   0.00086   2.07381
   R36        2.06931  -0.00060   0.00000  -0.00157  -0.00161   2.06770
   R37        2.84304   0.00034   0.00000   0.00185   0.00189   2.84494
   R38        2.07812  -0.00030   0.00000  -0.00080  -0.00080   2.07732
   R39        2.07824  -0.00030   0.00000  -0.00079  -0.00079   2.07745
   R40        2.61368   0.00110   0.00000   0.00403   0.00410   2.61779
   R41        2.65250   0.00050   0.00000  -0.00030  -0.00032   2.65218
   R42        2.65707   0.00262   0.00000   0.00757   0.00762   2.66469
   R43        2.03525  -0.00002   0.00000  -0.00005  -0.00005   2.03520
   R44        2.59435  -0.00413   0.00000  -0.00913  -0.00916   2.58519
   R45        1.91486   0.00138   0.00000   0.00279   0.00279   1.91765
   R46        2.53274   0.00387   0.00000   0.00640   0.00639   2.53914
   R47        2.03778   0.00006   0.00000   0.00015   0.00015   2.03793
   R48        3.95513  -0.01408   0.00000  -0.09475  -0.09470   3.86043
   R49        1.83648   0.00685   0.00000   0.01193   0.01193   1.84841
   R50        2.04090  -0.06954   0.00000  -0.17465  -0.17465   1.86625
   R51        3.61811   0.02688   0.00000   0.12949   0.12949   3.74761
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    A2        1.93508   0.00078   0.00000   0.00466   0.00467   1.93975
    A3        1.94909   0.00041   0.00000   0.00244   0.00238   1.95147
    A4        1.88812  -0.00016   0.00000  -0.00138  -0.00132   1.88680
    A5        1.87765  -0.00007   0.00000  -0.00147  -0.00149   1.87616
    A6        1.88953  -0.00034   0.00000  -0.00013  -0.00009   1.88944
    A7        1.95477  -0.00012   0.00000   0.00204   0.00195   1.95671
    A8        1.91177  -0.00025   0.00000   0.00049   0.00043   1.91220
    A9        1.91538   0.00034   0.00000  -0.00110  -0.00102   1.91436
   A10        1.88245   0.00093   0.00000   0.00854   0.00855   1.89100
   A11        1.93275  -0.00054   0.00000  -0.00588  -0.00585   1.92690
   A12        1.86415  -0.00037   0.00000  -0.00418  -0.00418   1.85997
   A13        2.28910   0.00292   0.00000   0.01145   0.01135   2.30045
   A14        2.15527  -0.00013   0.00000  -0.00037  -0.00028   2.15499
   A15        1.83530  -0.00278   0.00000  -0.01072  -0.01072   1.82458
   A16        1.90900   0.00081   0.00000   0.00489   0.00487   1.91387
   A17        2.23143  -0.00121   0.00000  -0.00674  -0.00674   2.22469
   A18        2.14256   0.00040   0.00000   0.00177   0.00177   2.14433
   A19        1.90030   0.00411   0.00000   0.01398   0.01399   1.91429
   A20        2.18869  -0.00198   0.00000  -0.00660  -0.00661   2.18208
   A21        2.19412  -0.00213   0.00000  -0.00742  -0.00743   2.18669
   A22        1.91479  -0.00137   0.00000  -0.00596  -0.00601   1.90878
   A23        2.16234   0.00121   0.00000   0.00568   0.00570   2.16804
   A24        2.20581   0.00015   0.00000   0.00015   0.00017   2.20598
   A25        1.86521  -0.00078   0.00000  -0.00201  -0.00200   1.86321
   A26        2.08466   0.00661   0.00000   0.02428   0.02408   2.10874
   A27        2.31875  -0.00594   0.00000  -0.02293  -0.02275   2.29600
   A28        1.93328   0.00086   0.00000   0.00537   0.00542   1.93870
   A29        1.92502  -0.00090   0.00000  -0.00600  -0.00604   1.91898
   A30        1.94900   0.00032   0.00000   0.00209   0.00204   1.95104
   A31        1.88833  -0.00013   0.00000  -0.00148  -0.00143   1.88690
   A32        1.88658  -0.00019   0.00000   0.00137   0.00140   1.88799
   A33        1.87959   0.00002   0.00000  -0.00151  -0.00158   1.87800
   A34        1.95609  -0.00101   0.00000   0.00264   0.00245   1.95855
   A35        1.91112  -0.00009   0.00000  -0.00161  -0.00163   1.90948
   A36        1.91584   0.00067   0.00000   0.00049   0.00062   1.91646
   A37        1.89025   0.00083   0.00000   0.00391   0.00395   1.89420
   A38        1.92865  -0.00015   0.00000  -0.00449  -0.00444   1.92421
   A39        1.85912  -0.00021   0.00000  -0.00108  -0.00109   1.85803
   A40        2.29997   0.00058   0.00000   0.00277   0.00257   2.30255
   A41        2.14717   0.00117   0.00000   0.00566   0.00579   2.15297
   A42        1.83334  -0.00180   0.00000  -0.00892  -0.00887   1.82447
   A43        1.91064   0.00023   0.00000   0.00374   0.00368   1.91432
   A44        2.24997  -0.00353   0.00000  -0.01921  -0.01940   2.23057
   A45        2.12072   0.00343   0.00000   0.01724   0.01707   2.13780
   A46        1.90109   0.00378   0.00000   0.01343   0.01341   1.91450
   A47        2.18855  -0.00192   0.00000  -0.00680  -0.00679   2.18175
   A48        2.19327  -0.00185   0.00000  -0.00652  -0.00651   2.18675
   A49        1.91460  -0.00189   0.00000  -0.00722  -0.00729   1.90731
   A50        2.16615   0.00128   0.00000   0.00530   0.00533   2.17148
   A51        2.20212   0.00062   0.00000   0.00191   0.00194   2.20406
   A52        1.86494  -0.00033   0.00000  -0.00082  -0.00078   1.86416
   A53        2.12916   0.00382   0.00000   0.01185   0.01149   2.14065
   A54        2.28637  -0.00357   0.00000  -0.01211  -0.01192   2.27445
   A55        1.94392   0.00027   0.00000   0.00198   0.00199   1.94591
   A56        1.94267   0.00031   0.00000   0.00224   0.00222   1.94489
   A57        1.92037  -0.00023   0.00000  -0.00239  -0.00236   1.91801
   A58        1.89654   0.00009   0.00000   0.00268   0.00263   1.89917
   A59        1.87881  -0.00023   0.00000  -0.00236  -0.00233   1.87648
   A60        1.87922  -0.00024   0.00000  -0.00240  -0.00241   1.87682
   A61        1.95429   0.00202   0.00000   0.01243   0.01253   1.96682
   A62        1.90911  -0.00018   0.00000  -0.00065  -0.00066   1.90846
   A63        1.90936  -0.00043   0.00000  -0.00092  -0.00097   1.90839
   A64        1.91471  -0.00082   0.00000  -0.00465  -0.00470   1.91000
   A65        1.91618  -0.00086   0.00000  -0.00519  -0.00523   1.91095
   A66        1.85766   0.00018   0.00000  -0.00173  -0.00174   1.85592
   A67        2.28160   0.00126   0.00000   0.00912   0.00923   2.29083
   A68        2.17618  -0.00185   0.00000  -0.01063  -0.01074   2.16543
   A69        1.82541   0.00059   0.00000   0.00151   0.00152   1.82692
   A70        1.92095  -0.00250   0.00000  -0.00851  -0.00853   1.91243
   A71        2.23693   0.00052   0.00000   0.00045   0.00045   2.23739
   A72        2.12528   0.00197   0.00000   0.00804   0.00804   2.13332
   A73        1.90372   0.00241   0.00000   0.00735   0.00736   1.91109
   A74        2.19236  -0.00108   0.00000  -0.00301  -0.00302   2.18934
   A75        2.18710  -0.00133   0.00000  -0.00434  -0.00435   2.18276
   A76        1.91568  -0.00164   0.00000  -0.00595  -0.00593   1.90975
   A77        2.16702  -0.00011   0.00000  -0.00187  -0.00188   2.16514
   A78        2.20049   0.00175   0.00000   0.00782   0.00781   2.20829
   A79        1.85901   0.00114   0.00000   0.00560   0.00558   1.86459
   A80        2.05464   0.00323   0.00000   0.01734   0.01751   2.07215
   A81        2.36697  -0.00435   0.00000  -0.02277  -0.02291   2.34405
   A82        1.97319  -0.00976   0.00000  -0.04694  -0.04773   1.92545
   A83        2.25524  -0.00038   0.00000   0.00181   0.00104   2.25629
   A84        2.00578   0.01166   0.00000   0.06471   0.06394   2.06973
   A85        1.87549   0.00106   0.00000   0.01689   0.01649   1.89198
   A86        1.78300   0.00019   0.00000   0.00235   0.00249   1.78549
   A87        1.86664  -0.00016   0.00000  -0.00089  -0.00084   1.86579
   A88        1.76333   0.00020   0.00000   0.00808   0.00806   1.77139
   A89        1.85686  -0.00088   0.00000  -0.01284  -0.01273   1.84413
   A90        2.28854  -0.00004   0.00000  -0.00709  -0.00723   2.28131
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    D3       -1.01843   0.00001   0.00000   0.00035   0.00040  -1.01804
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    D8        3.10801  -0.00064   0.00000  -0.00821  -0.00824   3.09977
    D9        1.06670  -0.00025   0.00000  -0.00280  -0.00285   1.06386
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   D11        1.23059  -0.00012   0.00000  -0.00349  -0.00342   1.22717
   D12        0.29798   0.00020   0.00000  -0.00075  -0.00072   0.29727
   D13       -2.94769   0.00011   0.00000   0.00400   0.00403  -2.94366
   D14        2.33199   0.00000   0.00000  -0.00402  -0.00399   2.32800
   D15       -0.91368  -0.00009   0.00000   0.00074   0.00075  -0.91293
   D16        3.03554   0.00015   0.00000   0.01234   0.01223   3.04777
   D17       -0.12740   0.00047   0.00000   0.00757   0.00758  -0.11982
   D18       -0.01617   0.00017   0.00000   0.00799   0.00791  -0.00826
   D19        3.10408   0.00048   0.00000   0.00323   0.00326   3.10734
   D20       -3.05221  -0.00024   0.00000  -0.00853  -0.00843  -3.06064
   D21        0.10184  -0.00015   0.00000  -0.00511  -0.00504   0.09680
   D22        0.00825  -0.00004   0.00000  -0.00378  -0.00374   0.00451
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   D24        0.01836  -0.00020   0.00000  -0.00928  -0.00922   0.00914
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   D26       -3.10319  -0.00047   0.00000  -0.00468  -0.00471  -3.10790
   D27        0.19807   0.00078   0.00000   0.00169   0.00177   0.19984
   D28        0.00304  -0.00009   0.00000  -0.00200  -0.00198   0.00107
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   D30        3.13212  -0.00018   0.00000  -0.00543  -0.00537   3.12676
   D31        0.01284   0.00010   0.00000   0.00056   0.00056   0.01340
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   D33        2.93864   0.00047   0.00000   0.00601   0.00588   2.94452
   D34        3.10564  -0.00008   0.00000   0.00081   0.00081   3.10645
   D35       -0.22596   0.00019   0.00000  -0.00008  -0.00012  -0.22608
   D36        1.63405  -0.00197   0.00000  -0.04159  -0.04173   1.59232
   D37       -2.80189  -0.00135   0.00000  -0.02654  -0.02659  -2.82849
   D38       -0.35382  -0.00137   0.00000  -0.03437  -0.03446  -0.38828
   D39       -1.29847  -0.00143   0.00000  -0.03757  -0.03758  -1.33605
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   D41        2.99684  -0.00083   0.00000  -0.03036  -0.03031   2.96653
   D42       -1.02887  -0.00050   0.00000  -0.00635  -0.00633  -1.03520
   D43        1.06913  -0.00017   0.00000  -0.00082  -0.00087   1.06826
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   D50       -1.07519   0.00047   0.00000   0.00406   0.00415  -1.07104
   D51        1.76300  -0.00059   0.00000  -0.00535  -0.00546   1.75754
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   D53       -0.34711  -0.00039   0.00000  -0.00761  -0.00763  -0.35474
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   D81        0.00933   0.00107   0.00000   0.03178   0.03160   0.04093
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   D85        1.07062  -0.00023   0.00000  -0.00163  -0.00159   1.06903
   D86        1.06172   0.00034   0.00000   0.00367   0.00367   1.06539
   D87       -1.06460   0.00016   0.00000   0.00176   0.00172  -1.06288
   D88       -3.09310   0.00029   0.00000   0.00473   0.00473  -3.08837
   D89       -3.13974   0.00008   0.00000   0.00054   0.00054  -3.13921
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   D91       -1.01138   0.00004   0.00000   0.00161   0.00160  -1.00978
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   D95       -0.98341   0.00023   0.00000   0.00261   0.00258  -0.98083
   D96       -2.09186  -0.00039   0.00000  -0.00352  -0.00351  -2.09537
   D97        1.05221  -0.00053   0.00000  -0.00522  -0.00523   1.04698
   D98       -3.13790  -0.00041   0.00000  -0.00291  -0.00295  -3.14085
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   D102       3.13849   0.00035   0.00000   0.00224   0.00227   3.14076
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   D104      -0.00117   0.00024   0.00000   0.00090   0.00092  -0.00024
   D105      -3.14134  -0.00006   0.00000  -0.00159  -0.00159   3.14026
   D106      -0.00144   0.00025   0.00000   0.00153   0.00154   0.00010
   D107       3.07509   0.00025   0.00000   0.00261   0.00271   3.07780
   D108       3.13372  -0.00013   0.00000  -0.00235  -0.00239   3.13132
   D109      -0.07294  -0.00013   0.00000  -0.00127  -0.00122  -0.07416
   D110       0.00032  -0.00009   0.00000   0.00002   0.00000   0.00032
   D111      -3.14001  -0.00034   0.00000  -0.00308  -0.00309   3.14008
   D112       3.14049   0.00020   0.00000   0.00250   0.00250  -3.14019
   D113       0.00016  -0.00004   0.00000  -0.00060  -0.00059  -0.00043
   D114       0.00067  -0.00009   0.00000  -0.00092  -0.00092  -0.00025
   D115      -3.05854  -0.00059   0.00000  -0.00497  -0.00498  -3.06352
   D116       3.14097   0.00016   0.00000   0.00225   0.00226  -3.13996
   D117       0.08176  -0.00034   0.00000  -0.00180  -0.00181   0.07995
   D118      -1.00429  -0.00098   0.00000  -0.01114  -0.01104  -1.01533
   D119       0.92906   0.00025   0.00000   0.00997   0.00979   0.93884
   D120       3.08444  -0.00092   0.00000  -0.00626  -0.00632   3.07812
   D121       2.04806  -0.00056   0.00000  -0.00742  -0.00730   2.04076
   D122      -2.30178   0.00068   0.00000   0.01369   0.01353  -2.28825
   D123      -0.14640  -0.00049   0.00000  -0.00254  -0.00258  -0.14898
   D124      -1.55201  -0.00075   0.00000  -0.00941  -0.00967  -1.56168
   D125       2.73072  -0.00146   0.00000  -0.02227  -0.02213   2.70860
   D126       0.61124  -0.00068   0.00000  -0.01346  -0.01352   0.59772
   D127       1.23148   0.00307   0.00000   0.05255   0.05241   1.28389
   D128      -0.76897   0.00236   0.00000   0.03969   0.03995  -0.72902
   D129      -2.88846   0.00314   0.00000   0.04850   0.04856  -2.83990
         Item               Value     Threshold  Converged?
 Maximum Force            0.069537     0.000015     NO 
 RMS     Force            0.005086     0.000010     NO 
 Maximum Displacement     0.347775     0.000060     NO 
 RMS     Displacement     0.060260     0.000040     NO 
 Predicted change in Energy=-1.424092D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.761821   -3.441627    1.892886
      3          6           0       -1.534915   -2.769486    1.344289
      4          6           0       -1.325601   -2.025822    0.195072
      5          7           0       -0.316957   -2.699681    2.035481
      6          6           0        0.571770   -1.941538    1.326460
      7          7           0       -0.013447   -1.508714    0.197025
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.021605    4.323433    1.150915
     10          6           0       -0.981059    3.433946    0.531606
     11          6           0       -1.069948    2.200368   -0.089411
     12          7           0        0.395488    3.701396    0.588219
     13          6           0        1.089202    2.666772    0.025715
     14          7           0        0.223061    1.728476   -0.395452
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.721024   -0.095326    1.020508
     17          6           0        4.598317   -0.207568    0.023820
     18          6           0        3.234916   -0.001459    0.156633
     19          7           0        4.773417   -0.573146   -1.319843
     20          6           0        3.560461   -0.582009   -1.952416
     21          7           0        2.598856   -0.237263   -1.079565
     22          1           0       -4.286897   -3.155954    3.431032
     23          1           0       -3.662802   -1.633594    2.768220
     24          1           0       -2.692581   -2.572313    3.924759
     25          1           0       -3.496108   -3.531586    1.084940
     26          1           0       -2.525776   -4.464036    2.216793
     27          1           0       -2.017937   -1.860888   -0.614212
     28          1           0       -0.122746   -3.156037    2.920201
     29          1           0        1.588102   -1.756466    1.630984
     30          1           0       -2.254938    3.179579    3.016500
     31          1           0       -2.827867    4.855904    3.110984
     32          1           0       -1.091858    4.516559    3.147045
     33          1           0       -3.001995    4.043990    0.749706
     34          1           0       -1.851788    5.368210    0.857885
     35          1           0       -1.962645    1.655352   -0.352025
     36          1           0        0.809160    4.544166    0.972097
     37          1           0        2.161144    2.637810   -0.078688
     38          1           0        4.717221    1.251411    2.438988
     39          1           0        4.542857   -0.479857    2.835639
     40          1           0        6.077028    0.351022    3.120246
     41          1           0        6.266415   -1.048671    1.066006
     42          1           0        6.443549    0.658110    0.675783
     43          1           0        2.689671    0.301694    1.034523
     44          1           0        5.661096   -0.796120   -1.758110
     45          1           0        3.423946   -0.829470   -2.993150
     46          8           0       -0.674149   -0.289473   -2.715261
     47          1           0       -0.598584   -0.853174   -3.511052
     48          1           0       -1.598020    0.045959   -2.619052
     49         27           0        0.561364   -0.122659   -1.173004
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554480   0.000000
     3  C    2.536319   1.502674   0.000000
     4  C    3.594998   2.636248   1.384756   0.000000
     5  N    3.239298   2.558940   1.402155   2.204212   0.000000
     6  C    4.382853   3.699180   2.263612   2.210692   1.366502
     7  N    4.576891   3.763729   2.284869   1.410373   2.211434
     8  C    6.996060   7.725880   7.126932   6.757485   7.152273
     9  C    7.359671   7.835471   7.112227   6.458413   7.280963
    10  C    7.017119   7.231715   6.280906   5.480969   6.350122
    11  C    6.235593   6.214825   5.193375   4.243462   5.393760
    12  N    7.796852   7.917925   6.794882   5.993141   6.601208
    13  C    7.587023   7.458502   6.178797   5.280189   5.900446
    14  N    6.649587   6.393432   5.133112   4.103879   5.080318
    15  C    9.117421   8.829291   7.497024   7.298321   6.306092
    16  C    9.677112   9.160646   7.739807   7.352760   6.653575
    17  C    8.887741   8.253737   6.776695   6.199046   5.866628
    18  C    7.703214   7.128126   5.641258   4.989773   4.840070
    19  N    9.496027   8.679264   7.191423   6.450058   6.456955
    20  C    8.819340   7.933159   6.451061   5.529006   5.951658
    21  N    7.673123   6.916666   5.419898   4.497222   4.926356
    22  H    1.094936   2.184802   3.475234   4.529670   4.232749
    23  H    1.096145   2.201581   2.801023   3.498205   3.587217
    24  H    1.097608   2.211111   2.835118   4.009720   3.037957
    25  H    2.180995   1.095467   2.119985   2.787525   3.420905
    26  H    2.184582   1.098159   2.148155   3.387132   2.832791
    27  H    4.012855   3.055755   2.212372   1.077717   3.258493
    28  H    3.304441   2.846340   2.151078   3.185996   1.014253
    29  H    5.254196   4.672279   3.295700   3.259457   2.163914
    30  H    5.936411   6.734969   6.221423   5.993357   6.267685
    31  H    7.524711   8.386724   7.933442   7.623483   8.034192
    32  H    7.522813   8.227661   7.518822   7.181331   7.342355
    33  H    7.095175   7.576213   6.994949   6.321434   7.371550
    34  H    8.457505   8.916984   8.158375   7.442304   8.296584
    35  H    5.682528   5.626500   4.758112   3.775735   5.232092
    36  H    8.587156   8.796172   7.689130   6.951669   7.407581
    37  H    8.285119   8.067356   6.702579   5.829390   6.252960
    38  H    9.013611   8.846406   7.513667   7.231259   6.412246
    39  H    8.221769   7.938462   6.663771   6.618262   5.402376
    40  H    9.925316   9.696178   8.416251   8.306922   7.167047
    41  H    9.986605   9.376514   7.993710   7.704028   6.856129
    42  H   10.643137  10.150272   8.709260   8.233727   7.669941
    43  H    7.054111   6.668433   5.232134   4.716398   4.364629
    44  H   10.421835   9.553743   8.080943   7.358058   7.331576
    45  H    9.300067   8.304241   6.867848   5.844160   6.540579
    46  O    6.815032   5.960660   4.834391   3.450991   5.339123
    47  H    7.373523   6.370418   5.303141   3.954619   5.852600
    48  H    6.548319   5.820246   4.861973   3.505108   5.553768
    49  Co   6.324421   5.608813   4.211513   3.009036   4.207953
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343667   0.000000
     8  C    6.823790   6.563988   0.000000
     9  C    6.782793   6.241518   1.554178   0.000000
    10  C    5.651451   5.047584   2.537477   1.502487   0.000000
    11  C    4.674967   3.867238   3.573472   2.636563   1.383936
    12  N    5.693750   5.240755   3.268094   2.558494   1.403430
    13  C    4.816243   4.322021   4.400201   3.699692   2.265053
    14  N    4.068855   3.299449   4.570014   3.763453   2.284287
    15  C    5.275469   5.972157   8.270310   8.398793   7.218733
    16  C    5.478770   5.963216   9.037293   8.915758   7.590303
    17  C    4.573467   4.794929   8.415117   8.100844   6.681909
    18  C    3.496390   3.581244   7.216923   6.879266   5.451336
    19  N    5.150656   5.107861   9.248411   8.732322   7.252492
    20  C    4.640218   4.272201   8.719662   8.053166   6.551616
    21  N    3.578071   3.173389   7.458526   6.864667   5.374890
    22  H    5.432372   5.606654   7.732407   8.140744   7.922248
    23  H    4.483871   4.465919   6.062060   6.387126   6.154198
    24  H    4.219600   4.712219   6.920684   7.462958   7.107598
    25  H    4.374268   4.124237   8.038789   7.992487   7.426324
    26  H    4.092736   4.373236   8.699258   8.866223   8.222173
    27  H    3.237174   2.190916   6.915670   6.431292   5.515731
    28  H    2.120701   3.184542   7.614691   7.916977   7.061867
    29  H    1.076994   2.163927   7.066242   7.087004   5.894879
    30  H    6.088707   5.912175   1.096395   2.200740   2.803956
    31  H    7.806874   7.544566   1.094899   2.185282   3.476472
    32  H    6.912973   6.794814   1.097541   2.210489   2.832816
    33  H    6.995069   6.330040   2.178789   1.095547   2.122240
    34  H    7.715284   7.149008   2.185961   1.098300   2.146160
    35  H    4.709372   3.756613   3.980488   3.062836   2.215335
    36  H    6.499714   6.157497   3.354488   2.844983   2.152093
    37  H    5.046878   4.690258   5.281283   4.674253   3.298444
    38  H    5.349524   5.918100   7.386082   7.517196   6.393119
    39  H    4.492623   5.364768   8.087777   8.306747   7.151228
    40  H    6.227469   7.006978   9.002224   9.232886   8.125397
    41  H    5.770098   6.356370   9.970275   9.877145   8.538462
    42  H    6.454405   6.827675   9.422210   9.236838   7.927854
    43  H    3.098842   3.359438   6.361274   6.195487   4.851617
    44  H    6.060346   6.044070  10.214024   9.679677   8.200883
    45  H    5.294396   4.738592   9.365943   8.566196   7.071399
    46  O    4.540611   3.225598   7.172572   6.167809   4.949767
    47  H    5.094682   3.810768   8.142527   7.110287   5.904979
    48  H    4.921910   3.585828   6.769534   5.717417   4.667520
    49  Co   3.091237   2.031880   6.368869   5.642700   4.234879
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204489   0.000000
    13  C    2.211949   1.366784   0.000000
    14  N    1.410041   2.211279   1.344612   0.000000
    15  C    7.050620   6.201708   5.350136   5.928664   0.000000
    16  C    7.253925   6.554640   5.483846   5.963119   1.545034
    17  C    6.159562   5.767350   4.536047   4.802804   2.539318
    18  C    4.841533   4.686124   3.426468   3.516923   3.039562
    19  N    6.584167   6.409265   5.087340   5.182442   3.877490
    20  C    5.714289   5.900800   4.535934   4.347496   4.771997
    21  N    4.514707   4.811380   3.454579   3.158567   4.419016
    22  H    7.171643   8.776649   8.625703   7.670681  10.163679
    23  H    5.439505   7.048705   6.971085   6.034257   9.099027
    24  H    6.443989   7.747781   7.546685   6.757365   8.547775
    25  H    6.334087   8.228444   7.782460   6.609995   9.614276
    26  H    7.200854   8.823850   8.289591   7.261345   9.091132
    27  H    4.203321   6.181381   5.528429   4.237153   8.146498
    28  H    6.216594   7.261619   6.614528   5.913680   6.376022
    29  H    5.067695   5.683129   4.731895   4.256125   4.246318
    30  H    3.465507   3.632300   4.515644   4.459551   8.044954
    31  H    4.514939   4.252911   5.445606   5.602148   9.288376
    32  H    3.979933   3.069898   4.233372   4.695924   7.640787
    33  H    2.799262   3.418529   4.377076   4.132067   9.204498
    34  H    3.397626   2.810913   4.079178   4.373044   8.859290
    35  H    1.078386   3.260544   3.237194   2.187359   7.832519
    36  H    3.186100   1.014272   2.121007   3.184621   6.312081
    37  H    3.260587   2.166454   1.077404   2.164115   4.612976
    38  H    6.386286   5.301429   4.581447   5.334709   1.097279
    39  H    6.873362   6.303526   5.452034   5.829007   1.097411
    40  H    8.049923   7.065130   6.310089   6.966093   1.094182
    41  H    8.106385   7.566982   6.456799   6.809592   2.172744
    42  H    7.708225   6.771138   5.755549   6.402164   2.172746
    43  H    4.359235   4.125583   3.028661   3.188213   2.898138
    44  H    7.554499   7.311604   6.006319   6.148386   4.351098
    45  H    6.148715   6.521235   5.175739   4.851473   5.826623
    46  O    3.640200   5.290004   4.400198   3.202908   7.853204
    47  H    4.610199   6.207763   5.267577   4.128799   8.401019
    48  H    3.364435   5.255748   4.591799   3.330405   8.495785
    49  Co   3.038389   4.213410   3.081633   2.036108   5.911632
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505475   0.000000
    18  C    2.633595   1.385273   0.000000
    19  N    2.569730   1.403473   2.207666   0.000000
    20  C    3.707178   2.263374   2.211584   1.368024   0.000000
    21  N    3.765419   2.283897   1.410092   2.213428   1.343653
    22  H   10.739485   9.962384   8.789209  10.551350   9.858384
    23  H    9.668348   8.821075   7.553990   9.434331   8.692857
    24  H    9.238987   8.600380   7.479525   9.340431   8.809259
    25  H    9.837050   8.814465   7.657038   9.106064   8.229260
    26  H    9.408849   8.583668   7.572610   8.995835   8.336350
    27  H    8.104384   6.849480   5.625313   6.948287   5.877487
    28  H    6.864870   6.274626   5.372389   6.972928   6.628276
    29  H    4.495900   3.747460   2.822367   4.500429   4.255621
    30  H    8.850139   8.209507   6.959623   9.071086   8.523998
    31  H   10.097936   9.503554   8.311408  10.338584   9.798962
    32  H    8.497470   8.028076   6.933688   8.958774   8.581607
    33  H    9.659106   8.738845   7.457645   9.276746   8.471550
    34  H    9.339387   8.566727   7.429647   9.161634   8.520289
    35  H    7.999217   6.830662   5.478904   7.160824   6.170229
    36  H    6.756747   6.151090   5.216511   6.866964   6.511536
    37  H    4.620714   3.747865   2.859039   4.321420   3.979469
    38  H    2.198501   2.824145   2.996007   4.178633   4.897341
    39  H    2.197872   2.825516   3.019379   4.162918   4.888866
    40  H    2.175975   3.476559   4.121268   4.718885   5.738951
    41  H    1.099268   2.139196   3.333707   2.854373   4.080544
    42  H    1.099338   2.139939   3.316606   2.878864   4.093595
    43  H    3.057274   2.218963   1.076980   3.263492   3.234349
    44  H    2.866256   2.156657   3.191250   1.014776   2.120440
    45  H    4.682412   3.296668   3.262279   2.164886   1.078425
    46  O    7.408906   5.942067   4.859168   5.630598   4.312706
    47  H    7.813246   6.318220   5.373365   5.808460   4.449779
    48  H    8.175253   6.741190   5.573504   6.531955   5.239148
    49  Co   5.606632   4.211482   2.988394   4.238619   3.132582
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.733718   0.000000
    23  H    7.480879   1.773807   0.000000
    24  H    7.648205   1.768119   1.777668   0.000000
    25  H    7.258529   2.504115   2.542360   3.103294   0.000000
    26  H    7.415757   2.507389   3.099726   2.554132   1.758436
    27  H    4.916045   4.815534   3.768035   4.643655   2.804165
    28  H    5.650176   4.195366   3.856543   2.820270   3.858599
    29  H    3.267519   6.301932   5.374048   4.924557   5.412800
    30  H    7.211927   6.666308   5.020992   5.839583   7.093037
    31  H    8.541099   8.149911   6.551961   7.473884   8.654559
    32  H    7.354212   8.316031   6.676649   7.308848   8.649008
    33  H    7.283193   7.789716   6.061851   7.345214   7.599072
    34  H    7.415070   9.231045   7.480268   8.553628   9.053271
    35  H    4.991853   6.546933   4.841862   6.057792   5.596490
    36  H    5.502217   9.555522   7.835128   8.463137   9.152368
    37  H    3.075612   9.352169   7.763255   8.168942   8.451034
    38  H    4.368505  10.073885   8.868846   8.469566   9.600484
    39  H    4.377992   9.245569   8.286645   7.610264   8.775133
    40  H    5.484722  10.945611   9.946201   9.278965  10.529106
    41  H    4.325835  11.018456  10.091036   9.526676  10.073335
    42  H    4.320255  11.716695  10.572064  10.220585  10.794339
    43  H    2.183596   8.146844   6.863305   6.751446   7.277392
    44  H    3.185916  11.465538  10.398274  10.258352   9.970963
    45  H    2.166400  10.302414   9.168532   9.397174   8.474633
    46  O    3.659342   7.684112   6.388057   7.305840   5.737271
    47  H    4.063877   8.191396   7.030486   7.914010   6.057448
    48  H    4.479286   7.354306   6.008903   7.132663   5.488271
    49  Co   2.042851   7.341911   5.971578   6.525041   5.760397
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879287   0.000000
    28  H    2.824924   4.214408   0.000000
    29  H    4.959647   4.249156   2.558883   0.000000
    30  H    7.690107   6.216474   6.685473   6.407274   0.000000
    31  H    9.367610   7.723236   8.458444   8.087931   1.774046
    32  H    9.141804   7.461669   7.736884   6.987952   1.776883
    33  H    8.646713   6.139726   8.052423   7.449224   2.538436
    34  H    9.948565   7.379331   8.938989   7.949310   3.100364
    35  H    6.660544   3.526435   6.102635   5.308543   3.708863
    36  H    9.686009   7.178689   7.997293   6.382699   3.928153
    37  H    8.813210   6.163586   6.912174   4.749844   5.419916
    38  H    9.229123   8.023141   6.563723   4.414928   7.256884
    39  H    8.137704   7.540076   5.379308   3.436787   7.722319
    40  H    9.899963   9.185162   7.125777   5.177825   8.799612
    41  H    9.502192   8.491956   6.978568   4.765164   9.710612
    42  H   10.443175   8.922231   7.918420   5.506175   9.354168
    43  H    7.163158   5.436604   4.839564   2.409407   6.054718
    44  H    9.812153   7.836440   7.804399   5.384933  10.063135
    45  H    8.703607   6.028039   7.277339   5.060856   9.189020
    46  O    6.721656   2.947799   6.346626   5.114655   6.883772
    47  H    7.039929   3.379605   6.847672   5.660218   7.849557
    48  H    6.677288   2.798531   6.566013   5.609181   6.481556
    49  Co   6.314168   3.160140   5.140400   3.403801   6.032270
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769232   0.000000
    33  H    2.503030   3.101480   0.000000
    34  H    2.508315   2.557940   1.757338   0.000000
    35  H    4.794223   4.603071   2.828366   3.906595   0.000000
    36  H    4.230838   2.888777   3.850265   2.787963   4.216805
    37  H    6.323305   4.951472   5.414941   4.943266   4.248008
    38  H    8.388821   6.701339   8.380840   7.912004   7.250761
    39  H    9.103501   7.537318   9.041079   8.888356   7.552606
    40  H    9.979540   8.291281  10.083955   9.651766   8.854054
    41  H   11.034125   9.457626  10.580108  10.350116   8.777242
    42  H   10.464743   8.819134  10.034339   9.541007   8.527308
    43  H    7.449546   6.043823   6.817695   6.806293   5.039736
    44  H   11.301148   9.893811  10.235476  10.064086   8.130696
    45  H   10.424447   9.309914   8.891136   9.004169   6.493476
    46  O    8.065888   7.592039   6.016957   6.794379   3.320761
    47  H    9.023006   8.567824   6.921897   7.704787   4.258264
    48  H    7.581649   7.313709   5.413310   6.362377   2.804016
    49  Co   7.390908   6.551206   5.809932   6.332255   3.194675
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562460   0.000000
    38  H    5.316667   3.846339   0.000000
    39  H    6.531009   4.887300   1.784663   0.000000
    40  H    7.067350   5.549479   1.767452   1.767779   0.000000
    41  H    7.814748   5.635044   3.094424   2.534916   2.492972
    42  H    6.850954   4.777806   2.537933   3.093958   2.490791
    43  H    4.640990   2.641215   2.642999   2.699840   3.978299
    44  H    7.714530   5.182856   4.764338   4.738461   5.028647
    45  H    7.171907   4.702211   5.959089   5.945500   6.768014
    46  O    6.257866   4.853802   7.616264   7.620097   8.946607
    47  H    7.156231   5.619982   8.251669   8.176446   9.486201
    48  H    6.238969   5.225175   8.180413   8.230462   9.588481
    49  Co   5.142189   3.372982   5.675007   5.661191   7.005635
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759760   0.000000
    43  H    3.823294   3.787787   0.000000
    44  H    2.899280   2.941233   4.222957   0.000000
    45  H    4.960285   4.979154   4.247451   2.555637   0.000000
    46  O    7.940138   7.940952   5.072045   6.427142   4.142849
    47  H    8.253236   8.330979   5.727879   6.500743   4.055802
    48  H    8.753697   8.711917   5.638998   7.358335   5.111405
    49  Co   6.198247   6.215120   3.095632   5.177178   3.465096
                   46         47         48         49
    46  O    0.000000
    47  H    0.978137   0.000000
    48  H    0.987578   1.613374   0.000000
    49  Co   1.983148   2.710277   2.604309   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.608037   -2.807402    1.617296
      2          6           0       -3.728018   -3.567453    0.585650
      3          6           0       -2.400452   -2.896762    0.371706
      4          6           0       -1.917463   -2.115068   -0.664260
      5          7           0       -1.381746   -2.873321    1.334892
      6          6           0       -0.343703   -2.104999    0.888266
      7          7           0       -0.639513   -1.620979   -0.329791
      8          6           0       -3.164735    4.034402    1.844114
      9          6           0       -2.770867    4.205780    0.350472
     10          6           0       -1.619806    3.321925   -0.038534
     11          6           0       -1.567933    2.113712   -0.711442
     12          7           0       -0.294319    3.563449    0.354364
     13          6           0        0.505227    2.538442   -0.067756
     14          7           0       -0.243022    1.631262   -0.719777
     15          6           0        3.930264   -0.006403    3.159758
     16          6           0        4.744603   -0.337442    1.889169
     17          6           0        3.890855   -0.393693    0.650457
     18          6           0        2.536752   -0.169234    0.463363
     19          7           0        4.378162   -0.712594   -0.626481
     20          6           0        3.350830   -0.677383   -1.529165
     21          7           0        2.211709   -0.348495   -0.896995
     22          1           0       -5.573348   -3.312367    1.727159
     23          1           0       -4.797266   -1.777614    1.292855
     24          1           0       -4.138018   -2.774716    2.608637
     25          1           0       -4.249339   -3.615043   -0.376643
     26          1           0       -3.584051   -4.604976    0.915457
     27          1           0       -2.395706   -1.908645   -1.607736
     28          1           0       -1.407548   -3.365149    2.221542
     29          1           0        0.572233   -1.948715    1.432832
     30          1           0       -3.451037    2.998311    2.060045
     31          1           0       -4.016685    4.679617    2.082197
     32          1           0       -2.342009    4.309430    2.516482
     33          1           0       -3.629608    3.958139   -0.283136
     34          1           0       -2.527854    5.257551    0.148026
     35          1           0       -2.376634    1.594117   -1.200256
     36          1           0        0.022635    4.384317    0.858807
     37          1           0        1.570908    2.494941    0.084655
     38          1           0        3.442430    0.973285    3.080700
     39          1           0        3.164875   -0.768142    3.355320
     40          1           0        4.593580    0.025262    4.029380
     41          1           0        5.255879   -1.301036    2.025084
     42          1           0        5.534399    0.415642    1.756386
     43          1           0        1.800456    0.110765    1.197771
     44          1           0        5.342906   -0.934514   -0.849619
     45          1           0        3.464263   -0.884050   -2.581506
     46          8           0       -0.577609   -0.284372   -3.264775
     47          1           0       -0.319077   -0.819660   -4.041550
     48          1           0       -1.495110    0.063105   -3.377738
     49         27           0        0.256133   -0.195580   -1.467592
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2033796      0.1614387      0.1238410
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2170.7601128640 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13226 LenP2D=   52113.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.37D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.001851   -0.003469   -0.001184 Ang=  -0.47 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.6832 S= 0.8904
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.91D-05 Max=8.57D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.94D-05 Max=1.84D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.35D-05 Max=1.37D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.55D-05 Max=9.80D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.47D-05 Max=6.86D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.91D-06 Max=3.02D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.65D-06 Max=2.13D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.71D-06 Max=1.50D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.61D-06 Max=1.08D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.63D-06 Max=1.14D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.47D-06 Max=1.16D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.05D-06 Max=9.33D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.34D-06 Max=3.82D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.31D-06 Max=6.56D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=8.80D-07 Max=3.98D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.10D-07 Max=2.62D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.26D-07 Max=1.50D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.65D-07 Max=9.93D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.09D-07 Max=1.03D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.76D-07 Max=8.04D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.56D-07 Max=8.08D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.14D-07 Max=4.84D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.05D-07 Max=3.74D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.30D-08 Max=2.19D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.69D-08 Max=1.50D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.76D-08 Max=6.20D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.41D-08 Max=4.30D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.31D-09 Max=4.18D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=3.56D-09 Max=1.38D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -3.02D-02 DF= -2.30D-07 DXR=  3.12D-02 DFR=  1.00D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.04D-05 Max=9.16D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.77D-06 Max=1.76D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.87D-06 Max=3.14D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.35D-06 Max=1.30D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.37D-06 Max=1.80D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.73D-06 Max=6.67D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.44D-06 Max=6.90D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.19D-06 Max=3.87D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.57D-07 Max=3.76D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.77D-07 Max=2.81D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.58D-07 Max=2.14D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.56D-07 Max=1.31D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.45D-07 Max=1.14D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.06D-07 Max=1.75D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.54D-07 Max=9.08D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.86D-07 Max=6.00D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.28D-07 Max=5.22D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.02D-07 Max=3.75D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=8.64D-08 Max=3.13D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=7.96D-08 Max=3.42D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.78D-08 Max=2.14D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.91D-08 Max=1.64D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.94D-08 Max=1.12D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.07D-08 Max=8.71D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.00D-08 Max=3.53D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=5.49D-09 Max=1.65D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=4.12D-09 Max=1.25D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=2.00D-09 Max=7.94D-08 NDo=     1
 Linear equations converged to 1.203D-08 1.203D-07 after    27 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -4.42D-03 DF= -7.37D-11 DXR=  4.44D-03 DFR=  1.98D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.64D-07 Max=1.06D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.47D-07 Max=6.37D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.27D-07 Max=6.15D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.16D-07 Max=4.41D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.84D-08 Max=3.02D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.04D-08 Max=1.96D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.26D-08 Max=2.06D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.70D-08 Max=9.70D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.17D-08 Max=1.28D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.91D-08 Max=6.11D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.53D-08 Max=5.18D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.25D-08 Max=4.61D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.01D-08 Max=3.67D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=7.70D-09 Max=2.86D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.60D-09 Max=2.67D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.06D-09 Max=1.85D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.78D-09 Max=7.88D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.15D-09 Max=7.88D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.52D-09 Max=4.85D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.14D-09 Max=3.15D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=9.25D-10 Max=2.65D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.80D-10 Max=3.35D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.11D-10 Max=1.63D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.38D-10 Max=1.34D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.63D-10 Max=1.06D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.66D-10 Max=6.95D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.21D-10 Max=5.36D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.70D-11 Max=3.20D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=5.54D-11 Max=1.99D-09 NDo=     1
 Linear equations converged to 2.038D-10 2.038D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.51688715     a.u. after   12 cycles
            Convg  =    0.1558D-07                   108 Fock formations.
              S**2 =  1.6549                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.6549 S= 0.8802
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.6549,   after     0.7566
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13226 LenP2D=   52113.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000266138    0.000322499   -0.000037822
      3        6          -0.000205718    0.001339208   -0.000012651
      4        6           0.000266450   -0.000515310    0.000939903
      5        7           0.001227749    0.000479263   -0.000117419
      6        6           0.001411796   -0.002394743    0.001760832
      7        7          -0.003732307    0.004503386   -0.011516268
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000144236   -0.000084511   -0.000269798
     10        6           0.000292849   -0.000433538    0.001034064
     11        6           0.001288717    0.000204686   -0.002298105
     12        7           0.001315106   -0.000509337   -0.000118079
     13        6          -0.000074993    0.003534221   -0.000170235
     14        7          -0.004097573   -0.007660968   -0.005683399
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000082455    0.000037190    0.000274794
     17        6           0.000014596    0.000118204    0.000469660
     18        6           0.002326247   -0.000609015   -0.001484531
     19        7          -0.000792530    0.000193595   -0.000104566
     20        6           0.000518650   -0.000432372   -0.000914365
     21        7          -0.009762380    0.001796690    0.005359444
     22        1          -0.000014105   -0.000040140   -0.000099846
     23        1          -0.000173372    0.000064505   -0.000000450
     24        1          -0.000095488   -0.000018276    0.000000303
     25        1          -0.000051036   -0.000283471    0.000192314
     26        1           0.000224429   -0.000072741   -0.000136792
     27        1           0.000023551    0.000507563    0.000066562
     28        1           0.000118853   -0.000052483    0.000336044
     29        1          -0.000179805   -0.000160817   -0.000209316
     30        1          -0.000178341    0.000082283   -0.000011266
     31        1          -0.000051071    0.000066054   -0.000123439
     32        1          -0.000132292    0.000136961   -0.000002719
     33        1           0.000075377    0.000085931   -0.000070144
     34        1           0.000155333   -0.000017452    0.000048942
     35        1          -0.000431427   -0.000662876    0.002545182
     36        1           0.000174496    0.000225937    0.000273111
     37        1          -0.000137900   -0.000049809   -0.000162174
     38        1           0.000107079    0.000053372    0.000114588
     39        1           0.000139031   -0.000013207    0.000146060
     40        1           0.000079306   -0.000013902   -0.000030638
     41        1           0.000041208   -0.000094642   -0.000171188
     42        1           0.000060017   -0.000003811   -0.000218227
     43        1           0.000153306    0.000416661   -0.000124016
     44        1           0.000324065    0.000045276    0.000079966
     45        1           0.000033061   -0.000021713    0.000020586
     46        8          -0.020218907   -0.000993734   -0.002977664
     47        1           0.002152144    0.000354895   -0.000490079
     48        1           0.008732206    0.000482731   -0.005591040
     49       27           0.018353880    0.000699498    0.020056637
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020218907 RMS     0.003431174

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012873461 RMS     0.001531891
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -1.67D-02 DEPred=-1.42D-02 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 3.54D-01 DXNew= 5.0454D-01 1.0633D+00
 Trust test= 1.17D+00 RLast= 3.54D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00817   0.00928   0.01059   0.01197   0.01375
     Eigenvalues ---    0.01435   0.01441   0.01589   0.01679   0.01700
     Eigenvalues ---    0.01839   0.01863   0.01868   0.01904   0.01924
     Eigenvalues ---    0.01932   0.02011   0.02119   0.02133   0.02160
     Eigenvalues ---    0.02276   0.02283   0.02288   0.03186   0.03297
     Eigenvalues ---    0.03862   0.03988   0.04088   0.04711   0.04891
     Eigenvalues ---    0.05316   0.05327   0.05335   0.05345   0.05382
     Eigenvalues ---    0.05478   0.05539   0.05546   0.05565   0.06723
     Eigenvalues ---    0.09338   0.09355   0.09396   0.09631   0.10450
     Eigenvalues ---    0.11540   0.11654   0.12813   0.12824   0.12897
     Eigenvalues ---    0.13953   0.15453   0.15988   0.15990   0.15991
     Eigenvalues ---    0.15992   0.15996   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16243   0.16711   0.19816   0.20749   0.22182
     Eigenvalues ---    0.22705   0.22780   0.22835   0.23012   0.23170
     Eigenvalues ---    0.23588   0.23667   0.23735   0.24740   0.24815
     Eigenvalues ---    0.24963   0.27347   0.27428   0.28009   0.31807
     Eigenvalues ---    0.31976   0.32099   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34096   0.34108   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34391   0.35694   0.35994   0.36195
     Eigenvalues ---    0.36315   0.36337   0.36358   0.39119   0.39395
     Eigenvalues ---    0.40096   0.40296   0.42846   0.42909   0.43061
     Eigenvalues ---    0.45259   0.45421   0.45446   0.45570   0.45582
     Eigenvalues ---    0.45662   0.49434   0.49588   0.49718   0.53062
     Eigenvalues ---    0.54329   0.54520   0.549681000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.45306887D-03 EMin= 2.29999896D-03
 Quartic linear search produced a step of  0.35032.
 Iteration  1 RMS(Cart)=  0.07676397 RMS(Int)=  0.00143878
 Iteration  2 RMS(Cart)=  0.00272595 RMS(Int)=  0.00030896
 Iteration  3 RMS(Cart)=  0.00000054 RMS(Int)=  0.00030896
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00046   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00009   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00013   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00073   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00083   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00067   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00012   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00076   0.00000   0.00000   0.00000   4.60240
    R1        2.93754   0.00001   0.00082  -0.00147  -0.00021   2.93733
    R2        2.06913   0.00000  -0.00094   0.00080  -0.00009   2.06903
    R3        2.07141   0.00010   0.00163  -0.00102   0.00026   2.07167
    R4        2.07418  -0.00006  -0.00062   0.00030  -0.00022   2.07396
    R5        2.83964  -0.00051   0.00118  -0.00281  -0.00168   2.83797
    R6        2.07013  -0.00008   0.00038  -0.00065  -0.00026   2.06987
    R7        2.07522   0.00008  -0.00076   0.00094   0.00020   2.07542
    R8        2.61681   0.00040   0.00005   0.00157   0.00137   2.61818
    R9        2.64969   0.00026  -0.00151   0.00161   0.00026   2.64994
   R10        2.66522  -0.00073   0.00213  -0.00333  -0.00136   2.66386
   R11        2.03659   0.00001  -0.00315   0.00271  -0.00043   2.03616
   R12        2.58231  -0.00200  -0.00208  -0.00386  -0.00578   2.57653
   R13        1.91666   0.00034   0.00127  -0.00003   0.00124   1.91790
   R14        2.53916   0.00237  -0.00024   0.00590   0.00564   2.54480
   R15        2.03522  -0.00026  -0.00011  -0.00084  -0.00094   2.03428
   R16        3.83970  -0.00831  -0.03737  -0.04688  -0.08444   3.75525
   R17        2.93697  -0.00005   0.00101  -0.00134  -0.00023   2.93674
   R18        2.07189  -0.00005   0.00007  -0.00029  -0.00065   2.07124
   R19        2.06906   0.00003  -0.00085   0.00086   0.00028   2.06934
   R20        2.07405  -0.00008  -0.00029  -0.00004  -0.00020   2.07385
   R21        2.83929  -0.00080   0.00087  -0.00145  -0.00084   2.83845
   R22        2.07028  -0.00006   0.00015  -0.00037  -0.00022   2.07006
   R23        2.07549  -0.00001  -0.00053   0.00043  -0.00010   2.07539
   R24        2.61526   0.00044  -0.00046   0.00230   0.00140   2.61666
   R25        2.65210   0.00000  -0.00045   0.00057   0.00025   2.65235
   R26        2.66459  -0.00119   0.00275  -0.00463  -0.00216   2.66243
   R27        2.03785   0.00007  -0.00106   0.00116   0.00011   2.03797
   R28        2.58285  -0.00186  -0.00178  -0.00277  -0.00445   2.57840
   R29        1.91670   0.00036   0.00123   0.00006   0.00130   1.91799
   R30        2.54095   0.00236   0.00099   0.00502   0.00597   2.54692
   R31        2.03600  -0.00012   0.00003  -0.00047  -0.00043   2.03557
   R32        3.84769  -0.00707  -0.03356  -0.03243  -0.06640   3.78129
   R33        2.91969  -0.00033  -0.00043  -0.00213  -0.00260   2.91710
   R34        2.07356   0.00000   0.00023  -0.00020  -0.00002   2.07353
   R35        2.07381  -0.00002   0.00030  -0.00033   0.00014   2.07395
   R36        2.06770   0.00004  -0.00056   0.00063  -0.00004   2.06767
   R37        2.84494  -0.00054   0.00066  -0.00184  -0.00108   2.84386
   R38        2.07732   0.00010  -0.00028   0.00061   0.00034   2.07765
   R39        2.07745   0.00011  -0.00028   0.00065   0.00038   2.07782
   R40        2.61779  -0.00031   0.00144  -0.00027   0.00133   2.61912
   R41        2.65218  -0.00057  -0.00011  -0.00239  -0.00253   2.64965
   R42        2.66469  -0.00004   0.00267  -0.00078   0.00203   2.66672
   R43        2.03520  -0.00006  -0.00002  -0.00021  -0.00022   2.03497
   R44        2.58519  -0.00061  -0.00321  -0.00008  -0.00336   2.58183
   R45        1.91765   0.00024   0.00098  -0.00009   0.00089   1.91854
   R46        2.53914   0.00116   0.00224   0.00098   0.00322   2.54235
   R47        2.03793  -0.00002   0.00005  -0.00011  -0.00006   2.03787
   R48        3.86043  -0.00730  -0.03318  -0.03899  -0.07204   3.78839
   R49        1.84841   0.00036   0.00418  -0.00238   0.00181   1.85022
   R50        1.86625  -0.00855  -0.06119   0.02009  -0.04107   1.82518
   R51        3.74761   0.01287   0.04536   0.04969   0.09506   3.84267
    A1        1.91792  -0.00020  -0.00154  -0.00029  -0.00198   1.91594
    A2        1.93975   0.00011   0.00164  -0.00092   0.00078   1.94053
    A3        1.95147   0.00012   0.00083   0.00041   0.00105   1.95252
    A4        1.88680  -0.00003  -0.00046  -0.00047  -0.00073   1.88607
    A5        1.87616   0.00003  -0.00052   0.00099   0.00038   1.87653
    A6        1.88944  -0.00002  -0.00003   0.00032   0.00046   1.88990
    A7        1.95671  -0.00006   0.00068   0.00089   0.00125   1.95796
    A8        1.91220  -0.00003   0.00015   0.00106   0.00108   1.91328
    A9        1.91436   0.00019  -0.00036   0.00011   0.00006   1.91442
   A10        1.89100   0.00027   0.00300  -0.00035   0.00273   1.89372
   A11        1.92690  -0.00027  -0.00205  -0.00236  -0.00433   1.92257
   A12        1.85997  -0.00010  -0.00146   0.00065  -0.00084   1.85913
   A13        2.30045   0.00055   0.00398   0.00094   0.00452   2.30497
   A14        2.15499  -0.00144  -0.00010  -0.00813  -0.00789   2.14710
   A15        1.82458   0.00090  -0.00376   0.00800   0.00423   1.82880
   A16        1.91387  -0.00068   0.00171  -0.00520  -0.00349   1.91038
   A17        2.22469   0.00062  -0.00236   0.00661   0.00419   2.22888
   A18        2.14433   0.00007   0.00062  -0.00100  -0.00044   2.14389
   A19        1.91429  -0.00041   0.00490  -0.00769  -0.00281   1.91148
   A20        2.18208   0.00029  -0.00232   0.00438   0.00208   2.18416
   A21        2.18669   0.00012  -0.00260   0.00332   0.00073   2.18743
   A22        1.90878   0.00036  -0.00211   0.00460   0.00230   1.91109
   A23        2.16804  -0.00012   0.00200  -0.00279  -0.00070   2.16734
   A24        2.20598  -0.00024   0.00006  -0.00173  -0.00158   2.20440
   A25        1.86321  -0.00018  -0.00070   0.00012  -0.00047   1.86274
   A26        2.10874   0.00368   0.00843   0.01494   0.02262   2.13136
   A27        2.29600  -0.00354  -0.00797  -0.01327  -0.02067   2.27533
   A28        1.93870   0.00006   0.00190  -0.00138   0.00073   1.93943
   A29        1.91898  -0.00028  -0.00212  -0.00048  -0.00277   1.91621
   A30        1.95104   0.00009   0.00072   0.00031   0.00092   1.95197
   A31        1.88690   0.00003  -0.00050   0.00013  -0.00025   1.88665
   A32        1.88799   0.00008   0.00049   0.00096   0.00165   1.88963
   A33        1.87800   0.00002  -0.00055   0.00053  -0.00029   1.87771
   A34        1.95855  -0.00086   0.00086   0.00262   0.00275   1.96130
   A35        1.90948   0.00019  -0.00057   0.00017  -0.00044   1.90904
   A36        1.91646   0.00034   0.00022  -0.00077  -0.00006   1.91640
   A37        1.89420   0.00028   0.00138  -0.00254  -0.00096   1.89324
   A38        1.92421   0.00018  -0.00155  -0.00023  -0.00159   1.92262
   A39        1.85803  -0.00010  -0.00038   0.00062   0.00016   1.85818
   A40        2.30255  -0.00050   0.00090  -0.00233  -0.00207   2.30048
   A41        2.15297  -0.00051   0.00203  -0.00301  -0.00054   2.15242
   A42        1.82447   0.00099  -0.00311   0.00648   0.00349   1.82796
   A43        1.91432  -0.00043   0.00129  -0.00187  -0.00071   1.91361
   A44        2.23057  -0.00053  -0.00680   0.00183  -0.00535   2.22522
   A45        2.13780   0.00102   0.00598   0.00093   0.00653   2.14433
   A46        1.91450  -0.00079   0.00470  -0.00885  -0.00425   1.91024
   A47        2.18175   0.00041  -0.00238   0.00460   0.00227   2.18403
   A48        2.18675   0.00038  -0.00228   0.00419   0.00195   2.18870
   A49        1.90731   0.00074  -0.00255   0.00749   0.00467   1.91198
   A50        2.17148  -0.00023   0.00187  -0.00328  -0.00127   2.17021
   A51        2.20406  -0.00050   0.00068  -0.00415  -0.00334   2.20073
   A52        1.86416  -0.00052  -0.00027  -0.00339  -0.00344   1.86072
   A53        2.14065   0.00183   0.00403   0.00621   0.00912   2.14977
   A54        2.27445  -0.00136  -0.00418  -0.00166  -0.00504   2.26942
   A55        1.94591   0.00015   0.00070   0.00074   0.00147   1.94737
   A56        1.94489   0.00017   0.00078   0.00072   0.00142   1.94631
   A57        1.91801  -0.00021  -0.00083  -0.00121  -0.00197   1.91603
   A58        1.89917  -0.00003   0.00092  -0.00048   0.00036   1.89952
   A59        1.87648  -0.00004  -0.00082   0.00019  -0.00052   1.87595
   A60        1.87682  -0.00006  -0.00084   0.00000  -0.00089   1.87593
   A61        1.96682  -0.00048   0.00439  -0.00320   0.00147   1.96829
   A62        1.90846   0.00036  -0.00023   0.00102   0.00081   1.90926
   A63        1.90839   0.00018  -0.00034   0.00184   0.00132   1.90971
   A64        1.91000   0.00005  -0.00165  -0.00023  -0.00196   1.90804
   A65        1.91095   0.00003  -0.00183  -0.00013  -0.00204   1.90891
   A66        1.85592  -0.00011  -0.00061   0.00093   0.00034   1.85626
   A67        2.29083   0.00020   0.00323   0.00338   0.00687   2.29770
   A68        2.16543  -0.00023  -0.00376  -0.00246  -0.00646   2.15897
   A69        1.82692   0.00003   0.00053  -0.00092  -0.00041   1.82651
   A70        1.91243   0.00055  -0.00299   0.00491   0.00188   1.91430
   A71        2.23739  -0.00035   0.00016  -0.00172  -0.00156   2.23583
   A72        2.13332  -0.00020   0.00282  -0.00325  -0.00042   2.13289
   A73        1.91109   0.00005   0.00258  -0.00244   0.00018   1.91127
   A74        2.18934  -0.00024  -0.00106  -0.00083  -0.00190   2.18744
   A75        2.18276   0.00020  -0.00152   0.00326   0.00172   2.18447
   A76        1.90975   0.00037  -0.00208   0.00550   0.00349   1.91324
   A77        2.16514  -0.00022  -0.00066  -0.00123  -0.00193   2.16321
   A78        2.20829  -0.00015   0.00274  -0.00427  -0.00156   2.20673
   A79        1.86459  -0.00099   0.00195  -0.00705  -0.00515   1.85944
   A80        2.07215   0.00501   0.00613   0.02878   0.03529   2.10744
   A81        2.34405  -0.00400  -0.00803  -0.02109  -0.02948   2.31457
   A82        1.92545  -0.00089  -0.01672   0.01574  -0.00237   1.92308
   A83        2.25629  -0.00377   0.00037  -0.02616  -0.02716   2.22913
   A84        2.06973   0.00542   0.02240   0.02575   0.04678   2.11650
   A85        1.89198   0.00189   0.00578   0.02976   0.03402   1.92600
   A86        1.78549   0.00031   0.00087   0.00328   0.00453   1.79002
   A87        1.86579  -0.00078  -0.00030  -0.00783  -0.00793   1.85786
   A88        1.77139   0.00031   0.00283   0.01100   0.01362   1.78501
   A89        1.84413  -0.00131  -0.00446  -0.01872  -0.02259   1.82154
   A90        2.28131   0.00020  -0.00253  -0.00701  -0.00998   2.27133
    D1        3.11795   0.00016   0.00255   0.00055   0.00319   3.12115
    D2        1.01788  -0.00012  -0.00175  -0.00030  -0.00180   1.01608
    D3       -1.01804  -0.00009   0.00014  -0.00177  -0.00144  -1.01948
    D4        1.03023   0.00026   0.00308   0.00191   0.00489   1.03513
    D5       -1.06984  -0.00001  -0.00122   0.00105  -0.00010  -1.06994
    D6       -3.10576   0.00001   0.00067  -0.00041   0.00026  -3.10550
    D7       -1.08334   0.00013   0.00142   0.00186   0.00302  -1.08031
    D8        3.09977  -0.00015  -0.00289   0.00100  -0.00197   3.09780
    D9        1.06386  -0.00012  -0.00100  -0.00046  -0.00161   1.06224
   D10       -1.81509  -0.00009  -0.00286  -0.01235  -0.01483  -1.82992
   D11        1.22717   0.00005  -0.00120   0.00068  -0.00025   1.22692
   D12        0.29727   0.00001  -0.00025  -0.01070  -0.01084   0.28643
   D13       -2.94366   0.00015   0.00141   0.00233   0.00374  -2.93992
   D14        2.32800  -0.00010  -0.00140  -0.01143  -0.01267   2.31533
   D15       -0.91293   0.00003   0.00026   0.00161   0.00191  -0.91102
   D16        3.04777  -0.00023   0.00428  -0.00394   0.00001   3.04778
   D17       -0.11982   0.00039   0.00266   0.01359   0.01628  -0.10354
   D18       -0.00826  -0.00025   0.00277  -0.01452  -0.01208  -0.02034
   D19        3.10734   0.00038   0.00114   0.00301   0.00419   3.11153
   D20       -3.06064  -0.00002  -0.00295  -0.00340  -0.00601  -3.06664
   D21        0.09680  -0.00004  -0.00177  -0.00439  -0.00600   0.09081
   D22        0.00451   0.00011  -0.00131   0.00652   0.00540   0.00991
   D23       -3.12123   0.00009  -0.00012   0.00554   0.00541  -3.11583
   D24        0.00914   0.00029  -0.00323   0.01743   0.01449   0.02363
   D25       -2.96631   0.00099  -0.00096   0.00943   0.00881  -2.95750
   D26       -3.10790  -0.00031  -0.00165   0.00072  -0.00091  -3.10880
   D27        0.19984   0.00038   0.00062  -0.00727  -0.00660   0.19325
   D28        0.00107   0.00008  -0.00069   0.00425   0.00358   0.00465
   D29       -3.11229   0.00005   0.00138   0.00139   0.00250  -3.10979
   D30        3.12676   0.00010  -0.00188   0.00525   0.00359   3.13035
   D31        0.01340   0.00007   0.00020   0.00239   0.00250   0.01590
   D32       -0.00613  -0.00023   0.00239  -0.01308  -0.01094  -0.01707
   D33        2.94452   0.00000   0.00206   0.00014   0.00145   2.94597
   D34        3.10645  -0.00020   0.00028  -0.01016  -0.00980   3.09665
   D35       -0.22608   0.00003  -0.00004   0.00305   0.00258  -0.22350
   D36        1.59232  -0.00215  -0.01462  -0.06981  -0.08485   1.50746
   D37       -2.82849  -0.00106  -0.00932  -0.04656  -0.05605  -2.88453
   D38       -0.38828  -0.00114  -0.01207  -0.05844  -0.07074  -0.45902
   D39       -1.33605  -0.00192  -0.01316  -0.08269  -0.09588  -1.43193
   D40        0.52633  -0.00083  -0.00786  -0.05944  -0.06707   0.45926
   D41        2.96653  -0.00091  -0.01062  -0.07132  -0.08176   2.88477
   D42       -1.03520  -0.00012  -0.00222   0.00007  -0.00209  -1.03729
   D43        1.06826  -0.00020  -0.00031  -0.00131  -0.00181   1.06645
   D44        3.10146  -0.00001  -0.00097  -0.00090  -0.00191   3.09955
   D45       -3.12306  -0.00002  -0.00143   0.00110  -0.00044  -3.12350
   D46       -1.01960  -0.00009   0.00048  -0.00028  -0.00016  -1.01977
   D47        1.01360   0.00010  -0.00019   0.00013  -0.00026   1.01333
   D48        1.07548   0.00008   0.00021   0.00055   0.00117   1.07665
   D49       -3.10424   0.00001   0.00212  -0.00083   0.00144  -3.10280
   D50       -1.07104   0.00020   0.00145  -0.00042   0.00135  -1.06970
   D51        1.75754  -0.00031  -0.00191   0.00245   0.00006   1.75761
   D52       -1.28416  -0.00008   0.00110  -0.01560  -0.01485  -1.29901
   D53       -0.35474  -0.00019  -0.00267   0.00228  -0.00048  -0.35522
   D54        2.88674   0.00004   0.00034  -0.01576  -0.01540   2.87134
   D55       -2.38349  -0.00033  -0.00215   0.00313   0.00076  -2.38273
   D56        0.85798  -0.00011   0.00086  -0.01492  -0.01415   0.84383
   D57       -3.05020   0.00077  -0.00068   0.00015  -0.00016  -3.05036
   D58        0.12515  -0.00111  -0.01185  -0.02975  -0.04134   0.08380
   D59        0.00524   0.00052  -0.00310   0.01538   0.01260   0.01784
   D60       -3.10260  -0.00136  -0.01428  -0.01452  -0.02858  -3.13118
   D61        3.06313  -0.00054  -0.00097   0.00736   0.00616   3.06929
   D62       -0.09827  -0.00019   0.00062   0.00440   0.00491  -0.09336
   D63       -0.00175  -0.00031   0.00122  -0.00619  -0.00510  -0.00685
   D64        3.12004   0.00003   0.00282  -0.00915  -0.00635   3.11369
   D65       -0.00692  -0.00054   0.00388  -0.01918  -0.01561  -0.02253
   D66        3.04859  -0.00118  -0.00140  -0.00666  -0.00864   3.03996
   D67        3.10306   0.00119   0.01379   0.00885   0.02302   3.12608
   D68       -0.12462   0.00055   0.00851   0.02137   0.03000  -0.09462
   D69       -0.00255  -0.00002   0.00119  -0.00567  -0.00459  -0.00713
   D70        3.11292   0.00031   0.00105  -0.00313  -0.00185   3.11107
   D71       -3.12426  -0.00037  -0.00041  -0.00271  -0.00334  -3.12760
   D72       -0.00880  -0.00003  -0.00055  -0.00016  -0.00060  -0.00940
   D73        0.00570   0.00034  -0.00308   0.01498   0.01220   0.01790
   D74       -3.04081   0.00083   0.00226   0.00063   0.00361  -3.03720
   D75       -3.10916   0.00000  -0.00295   0.01235   0.00936  -3.09980
   D76        0.12752   0.00048   0.00239  -0.00200   0.00077   0.12829
   D77       -1.12041   0.00277   0.02124   0.06265   0.08472  -1.03568
   D78       -2.99251   0.00171   0.01739   0.04510   0.06233  -2.93018
   D79        0.87448   0.00209   0.02141   0.05807   0.07952   0.95401
   D80        1.91303   0.00208   0.01492   0.07845   0.09382   2.00685
   D81        0.04093   0.00101   0.01107   0.06089   0.07143   0.11235
   D82       -2.37527   0.00139   0.01509   0.07387   0.08862  -2.28665
   D83       -1.06040  -0.00003  -0.00093   0.00043  -0.00035  -1.06075
   D84        3.09452  -0.00003  -0.00161   0.00215   0.00059   3.09511
   D85        1.06903  -0.00020  -0.00056  -0.00058  -0.00102   1.06801
   D86        1.06539   0.00016   0.00129   0.00085   0.00215   1.06754
   D87       -1.06288   0.00016   0.00060   0.00257   0.00309  -1.05978
   D88       -3.08837  -0.00001   0.00166  -0.00016   0.00148  -3.08689
   D89       -3.13921   0.00006   0.00019   0.00051   0.00066  -3.13855
   D90        1.01571   0.00006  -0.00049   0.00223   0.00160   1.01731
   D91       -1.00978  -0.00011   0.00056  -0.00050  -0.00001  -1.00979
   D92        0.03261  -0.00012   0.00000   0.00469   0.00458   0.03719
   D93       -3.10822  -0.00026  -0.00060   0.00157   0.00078  -3.10745
   D94        2.16000   0.00005   0.00151   0.00368   0.00521   2.16521
   D95       -0.98083  -0.00009   0.00090   0.00056   0.00140  -0.97943
   D96       -2.09537  -0.00004  -0.00123   0.00460   0.00336  -2.09201
   D97        1.04698  -0.00018  -0.00183   0.00147  -0.00045   1.04653
   D98       -3.14085  -0.00030  -0.00103   0.00162   0.00043  -3.14042
   D99        0.01190   0.00010   0.00044   0.00791   0.00837   0.02027
   D100       0.00009  -0.00018  -0.00053   0.00430   0.00370   0.00379
   D101      -3.13035   0.00022   0.00095   0.01058   0.01164  -3.11871
   D102       3.14076   0.00029   0.00080   0.00050   0.00142  -3.14101
   D103      -0.00192   0.00005  -0.00008   0.00007   0.00004  -0.00188
   D104      -0.00024   0.00018   0.00032  -0.00193  -0.00153  -0.00177
   D105       3.14026  -0.00006  -0.00056  -0.00236  -0.00290   3.13736
   D106       0.00010   0.00011   0.00054  -0.00517  -0.00457  -0.00447
   D107       3.07780   0.00022   0.00095   0.00221   0.00360   3.08140
   D108       3.13132  -0.00026  -0.00084  -0.01100  -0.01196   3.11936
   D109      -0.07416  -0.00016  -0.00043  -0.00363  -0.00379  -0.07795
   D110       0.00032  -0.00012   0.00000  -0.00126  -0.00131  -0.00099
   D111       3.14008  -0.00027  -0.00108  -0.00038  -0.00148   3.13861
   D112      -3.14019   0.00012   0.00088  -0.00082   0.00007  -3.14012
   D113      -0.00043  -0.00003  -0.00021   0.00006  -0.00010  -0.00053
   D114      -0.00025   0.00001  -0.00032   0.00387   0.00354   0.00329
   D115      -3.06352  -0.00065  -0.00174  -0.00803  -0.00969  -3.07322
   D116      -3.13996   0.00016   0.00079   0.00296   0.00372  -3.13624
   D117       0.07995  -0.00049  -0.00063  -0.00894  -0.00951   0.07044
   D118      -1.01533  -0.00172  -0.00387  -0.04616  -0.04966  -1.06499
   D119       0.93884   0.00049   0.00343  -0.00986  -0.00717   0.93167
   D120       3.07812  -0.00102  -0.00221  -0.03154  -0.03396   3.04416
   D121       2.04076  -0.00127  -0.00256  -0.03469  -0.03677   2.00399
   D122      -2.28825   0.00095   0.00474   0.00160   0.00572  -2.28253
   D123      -0.14898  -0.00057  -0.00090  -0.02008  -0.02107  -0.17004
   D124      -1.56168  -0.00031  -0.00339  -0.00416  -0.00832  -1.56999
   D125       2.70860  -0.00149  -0.00775  -0.02574  -0.03290   2.67570
   D126       0.59772  -0.00060  -0.00474  -0.01513  -0.01989   0.57782
   D127       1.28389   0.00319   0.01836   0.06943   0.08716   1.37105
   D128      -0.72902   0.00201   0.01400   0.04786   0.06258  -0.66644
   D129      -2.83990   0.00290   0.01701   0.05847   0.07559  -2.76431
         Item               Value     Threshold  Converged?
 Maximum Force            0.012873     0.000015     NO 
 RMS     Force            0.001554     0.000010     NO 
 Maximum Displacement     0.298640     0.000060     NO 
 RMS     Displacement     0.076930     0.000040     NO 
 Predicted change in Energy=-4.436405D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.835069   -3.406779    1.835301
      3          6           0       -1.609042   -2.751669    1.266922
      4          6           0       -1.410567   -1.976535    0.135847
      5          7           0       -0.367479   -2.757945    1.918763
      6          6           0        0.523117   -2.007567    1.209717
      7          7           0       -0.083393   -1.501727    0.118967
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.069612    4.296741    1.149274
     10          6           0       -1.033540    3.416452    0.510699
     11          6           0       -1.122519    2.171226   -0.088325
     12          7           0        0.337150    3.718384    0.504634
     13          6           0        1.026637    2.688735   -0.066413
     14          7           0        0.166691    1.716328   -0.428906
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.683978   -0.113893    1.014600
     17          6           0        4.539685   -0.221391    0.043121
     18          6           0        3.180489    0.005071    0.192235
     19          7           0        4.690693   -0.602748   -1.297677
     20          6           0        3.470410   -0.603096   -1.912115
     21          7           0        2.520984   -0.238867   -1.031258
     22          1           0       -4.286986   -3.145822    3.444728
     23          1           0       -3.645176   -1.613571    2.824027
     24          1           0       -2.657768   -2.629532    3.898300
     25          1           0       -3.603592   -3.441790    1.055625
     26          1           0       -2.616641   -4.448629    2.105518
     27          1           0       -2.121832   -1.750628   -0.641360
     28          1           0       -0.161319   -3.257080    2.778069
     29          1           0        1.555793   -1.875578    1.483579
     30          1           0       -2.228867    3.182704    3.040710
     31          1           0       -2.827562    4.850428    3.120455
     32          1           0       -1.085608    4.541885    3.113963
     33          1           0       -3.056388    3.993417    0.782896
     34          1           0       -1.927250    5.338998    0.833705
     35          1           0       -2.015098    1.596814   -0.279114
     36          1           0        0.747308    4.578736    0.853499
     37          1           0        2.093101    2.681539   -0.217788
     38          1           0        4.729648    1.257787    2.443025
     39          1           0        4.544191   -0.467821    2.860034
     40          1           0        6.094384    0.346535    3.098550
     41          1           0        6.217730   -1.074204    1.055706
     42          1           0        6.407613    0.626995    0.645252
     43          1           0        2.654260    0.334181    1.072235
     44          1           0        5.570615   -0.840062   -1.745052
     45          1           0        3.318240   -0.858750   -2.948655
     46          8           0       -0.693632   -0.250047   -2.785004
     47          1           0       -0.566054   -0.800885   -3.584334
     48          1           0       -1.583799    0.124649   -2.777085
     49         27           0        0.524714   -0.110386   -1.162951
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554369   0.000000
     3  C    2.536564   1.501787   0.000000
     4  C    3.604153   2.638740   1.385481   0.000000
     5  N    3.232888   2.552832   1.402290   2.208490   0.000000
     6  C    4.377210   3.691418   2.258996   2.212080   1.363442
     7  N    4.577421   3.761217   2.282052   1.409653   2.213155
     8  C    6.996060   7.704792   7.119719   6.725815   7.208337
     9  C    7.326056   7.771794   7.064422   6.388690   7.297806
    10  C    6.991766   7.180289   6.240897   5.419130   6.367846
    11  C    6.193015   6.143883   5.129161   4.163790   5.375427
    12  N    7.809748   7.912116   6.799289   5.968469   6.666266
    13  C    7.603387   7.462210   6.190523   5.267410   5.962449
    14  N    6.628778   6.354795   5.098241   4.055111   5.080946
    15  C    9.117421   8.884801   7.568341   7.377684   6.386473
    16  C    9.638626   9.170104   7.759489   7.387436   6.665482
    17  C    8.824658   8.230771   6.760683   6.204404   5.833729
    18  C    7.645258   7.108258   5.629759   5.000774   4.816974
    19  N    9.408260   8.620628   7.133140   6.416202   6.369887
    20  C    8.720536   7.852568   6.365805   5.468493   5.835100
    21  N    7.585788   6.851287   5.352842   4.454067   4.836486
    22  H    1.094886   2.183212   3.474130   4.537589   4.223926
    23  H    1.096281   2.202146   2.804583   3.514475   3.587812
    24  H    1.097490   2.211676   2.835294   4.017209   3.029931
    25  H    2.181589   1.095330   2.121118   2.793263   3.418344
    26  H    2.184606   1.098263   2.144335   3.383115   2.819933
    27  H    4.027003   3.063560   2.215079   1.077489   3.262924
    28  H    3.293404   2.839042   2.152884   3.190886   1.014910
    29  H    5.247454   4.663470   3.290997   3.259735   2.160308
    30  H    5.944298   6.726200   6.224732   5.977089   6.325729
    31  H    7.519323   8.356623   7.919107   7.584404   8.086001
    32  H    7.548599   8.238741   7.541981   7.173881   7.431806
    33  H    7.033864   7.477930   6.915582   6.226373   7.355360
    34  H    8.422836   8.849630   8.108504   7.366885   8.316894
    35  H    5.581201   5.493546   4.632971   3.647804   5.148713
    36  H    8.616024   8.807145   7.710911   6.938518   7.496961
    37  H    8.321919   8.097509   6.740176   5.839384   6.340922
    38  H    9.027255   8.907999   7.591967   7.313423   6.510120
    39  H    8.225560   8.008809   6.753980   6.719863   5.500469
    40  H    9.940435   9.768228   8.502735   8.396342   7.265353
    41  H    9.937578   9.380930   8.007301   7.736360   6.851630
    42  H   10.607263  10.154542   8.721733   8.256017   7.679943
    43  H    7.026503   6.686537   5.266509   4.768548   4.405537
    44  H   10.329524   9.490125   8.017088   7.318897   7.236212
    45  H    9.188000   8.200116   6.755171   5.755451   6.393999
    46  O    6.880379   5.991488   4.849143   3.467870   5.340539
    47  H    7.464071   6.427407   5.331798   3.991879   5.844108
    48  H    6.722100   5.942286   4.962644   3.595852   5.642674
    49  Co   6.299782   5.580669   4.175353   2.985750   4.159632
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346649   0.000000
     8  C    6.889322   6.566856   0.000000
     9  C    6.816906   6.215210   1.554058   0.000000
    10  C    5.686105   5.024412   2.539351   1.502042   0.000000
    11  C    4.674970   3.822740   3.575146   2.635612   1.384679
    12  N    5.772195   5.251205   3.277523   2.557843   1.403564
    13  C    4.892575   4.338951   4.405393   3.694636   2.259859
    14  N    4.084057   3.273925   4.571768   3.761680   2.283382
    15  C    5.371790   6.060957   8.270310   8.427752   7.261847
    16  C    5.500778   5.999234   9.015465   8.921321   7.605412
    17  C    4.547987   4.797692   8.370054   8.082072   6.671834
    18  C    3.485342   3.595655   7.160815   6.848205   5.431112
    19  N    5.062531   5.060329   9.193362   8.700246   7.224336
    20  C    4.517179   4.190745   8.652163   8.004520   6.504795
    21  N    3.484500   3.114580   7.386720   6.811757   5.326690
    22  H    5.424757   5.606597   7.724091   8.098000   7.890302
    23  H    4.487305   4.473943   6.038956   6.341844   6.121541
    24  H    4.211098   4.709853   6.969020   7.475047   7.118137
    25  H    4.371552   4.127103   7.978659   7.889659   7.344221
    26  H    4.076680   4.364397   8.696298   8.814485   8.179802
    27  H    3.238558   2.189813   6.832708   6.307120   5.404658
    28  H    2.118835   3.187187   7.700188   7.959570   7.101954
    29  H    1.076495   2.165378   7.174276   7.166090   5.971325
    30  H    6.153444   5.923136   1.096051   2.200903   2.807918
    31  H    7.868295   7.542498   1.095048   2.183257   3.476439
    32  H    7.007816   6.819068   1.097437   2.210964   2.836599
    33  H    7.000489   6.283002   2.178272   1.095430   2.121060
    34  H    7.753561   7.120828   2.185773   1.098249   2.144583
    35  H    4.653034   3.672998   3.962424   3.054975   2.213220
    36  H    6.599738   6.180747   3.369227   2.846408   2.154028
    37  H    5.146876   4.727604   5.289721   4.669681   3.293429
    38  H    5.466122   6.015108   7.394775   7.559032   6.450431
    39  H    4.611226   5.476947   8.082338   8.328874   7.191525
    40  H    6.336284   7.103444   9.018825   9.276564   8.180994
    41  H    5.772651   6.384701   9.944962   9.876024   8.546575
    42  H    6.472004   6.851394   9.408276   9.251185   7.947952
    43  H    3.169299   3.431329   6.305128   6.166261   4.838965
    44  H    5.964139   5.990005  10.161951   9.650748   8.174423
    45  H    5.140481   4.625454   9.293376   8.508881   7.013022
    46  O    4.530690   3.220581   7.197214   6.168075   4.941701
    47  H    5.062144   3.799813   8.172218   7.117129   5.896929
    48  H    4.987989   3.644645   6.848137   5.749667   4.684899
    49  Co   3.037903   1.987193   6.339462   5.612458   4.203314
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208151   0.000000
    13  C    2.210694   1.364428   0.000000
    14  N    1.408897   2.215577   1.347769   0.000000
    15  C    7.089390   6.281767   5.450085   5.989307   0.000000
    16  C    7.264063   6.598104   5.542033   5.989480   1.543661
    17  C    6.148369   5.778937   4.563149   4.806312   2.538934
    18  C    4.825642   4.687308   3.450801   3.520965   3.048619
    19  N    6.553693   6.393265   5.076925   5.157467   3.873256
    20  C    5.667280   5.859452   4.496086   4.300487   4.771254
    21  N    4.469092   4.773670   3.425617   3.119024   4.428026
    22  H    7.125118   8.783171   8.637404   7.647273  10.161694
    23  H    5.400952   7.047570   6.977845   6.016655   9.079828
    24  H    6.426309   7.796315   7.588000   6.751946   8.530288
    25  H    6.242619   8.191527   7.764104   6.559348   9.681147
    26  H    7.132169   8.831071   8.302573   7.223361   9.164109
    27  H    4.084778   6.104914   5.472783   4.159598   8.221194
    28  H    6.213423   7.353507   6.697389   5.926809   6.454047
    29  H    5.101064   5.808255   4.849271   4.299883   4.361821
    30  H    3.469576   3.647339   4.527309   4.463989   8.023635
    31  H    4.514595   4.259043   5.448293   5.602330   9.286108
    32  H    3.984474   3.083989   4.243882   4.701483   7.646695
    33  H    2.796293   3.416018   4.369739   4.128176   9.226694
    34  H    3.395955   2.803959   4.069344   4.370642   8.907382
    35  H    1.078446   3.263187   3.238778   2.190188   7.845157
    36  H    3.190516   1.014959   2.120464   3.189837   6.407017
    37  H    3.258434   2.163401   1.077178   2.165008   4.756921
    38  H    6.441271   5.394991   4.696507   5.410991   1.097267
    39  H    6.911512   6.385250   5.558878   5.894925   1.097485
    40  H    8.097491   7.158457   6.417550   7.032555   1.094162
    41  H    8.106842   7.606169   6.508941   6.826875   2.172265
    42  H    7.721767   6.813735   5.806216   6.425696   2.172658
    43  H    4.357257   4.140531   3.080519   3.217414   2.911766
    44  H    7.524004   7.295867   5.993160   6.121255   4.341512
    45  H    6.089547   6.462373   5.113063   4.786692   5.824646
    46  O    3.649464   5.256679   4.357350   3.187160   7.910950
    47  H    4.622248   6.161107   5.204794   4.102439   8.423799
    48  H    3.410380   5.232080   4.553752   3.333408   8.577671
    49  Co   3.012300   4.180371   3.047851   2.000972   5.933678
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504904   0.000000
    18  C    2.637782   1.385977   0.000000
    19  N    2.563634   1.402132   2.206807   0.000000
    20  C    3.702008   2.260972   2.209572   1.366245   0.000000
    21  N    3.769043   2.286865   1.411166   2.216083   1.345355
    22  H   10.701319   9.901178   8.733271  10.466916   9.764139
    23  H    9.620612   8.755772   7.492399   9.353978   8.607187
    24  H    9.177629   8.512630   7.400088   9.225286   8.684580
    25  H    9.865877   8.815275   7.658332   9.077078   8.179680
    26  H    9.427635   8.563645   7.556640   8.931386   8.245100
    27  H    8.145659   6.868979   5.647297   6.939659   5.848488
    28  H    6.867091   6.228545   5.338150   6.870167   6.498531
    29  H    4.512802   3.703358   2.800723   4.379849   4.100696
    30  H    8.808279   8.147804   6.890014   9.001753   8.446568
    31  H   10.075982   9.458840   8.255218  10.284997   9.733043
    32  H    8.480028   7.985161   6.878863   8.904800   8.514081
    33  H    9.660107   8.718497   7.426602   9.245041   8.425563
    34  H    9.364696   8.565290   7.412912   9.145726   8.484264
    35  H    7.992245   6.809910   5.454350   7.130439   6.131646
    36  H    6.813033   6.170904   5.222648   6.857523   6.474201
    37  H    4.714617   3.805371   2.917878   4.324371   3.944179
    38  H    2.198328   2.825526   3.005869   4.178033   4.900593
    39  H    2.197727   2.827676   3.033227   4.162479   4.893334
    40  H    2.173309   3.474950   4.129655   4.711507   5.735312
    41  H    1.099445   2.137395   3.336953   2.844737   4.071569
    42  H    1.099537   2.138102   3.317581   2.869679   4.084166
    43  H    3.063214   2.218685   1.076862   3.262112   3.232790
    44  H    2.855846   2.154793   3.190616   1.015247   2.120123
    45  H    4.675353   3.293763   3.260422   2.162150   1.078393
    46  O    7.424920   5.948673   4.892632   5.597097   4.269171
    47  H    7.790062   6.289898   5.380393   5.735979   4.373612
    48  H    8.200876   6.750582   5.615123   6.487450   5.179075
    49  Co   5.599977   4.193676   2.983790   4.197136   3.079145
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.650623   0.000000
    23  H    7.400984   1.773410   0.000000
    24  H    7.538918   1.768229   1.777980   0.000000
    25  H    7.219710   2.502486   2.543886   3.104053   0.000000
    26  H    7.345519   2.506162   3.100274   2.554383   1.757860
    27  H    4.898283   4.830174   3.787911   4.654913   2.816984
    28  H    5.551156   4.180662   3.852336   2.807310   3.853592
    29  H    3.151955   6.292669   5.377316   4.914613   5.408828
    30  H    7.130860   6.667032   5.005710   5.890798   7.050840
    31  H    8.470218   8.134807   6.522243   7.522212   8.580595
    32  H    7.283265   8.334211   6.672713   7.383502   8.620676
    33  H    7.232597   7.718060   5.995932   7.329945   7.460302
    34  H    7.374107   9.185748   7.433093   8.568715   8.942125
    35  H    4.950907   6.443685   4.753232   5.977108   5.449071
    36  H    5.468778   9.577441   7.843568   8.533726   9.126884
    37  H    3.061632   9.384970   7.786426   8.229241   8.459849
    38  H    4.380504  10.084388   8.861577   8.473665   9.667150
    39  H    4.391805   9.246796   8.269206   7.590731   8.859275
    40  H    5.492468  10.958523   9.938632   9.278833  10.610169
    41  H    4.326563  10.970328  10.034680   9.448484  10.102665
    42  H    4.320451  11.680996  10.527382  10.167027  10.814234
    43  H    2.184223   8.119115   6.822419   6.707300   7.308826
    44  H    3.189230  11.376407  10.315309  10.136858   9.938755
    45  H    2.167091  10.195367   9.076496   9.259002   8.403458
    46  O    3.661899   7.752887   6.483212   7.361136   5.779751
    47  H    4.045227   8.291669   7.156015   7.981793   6.142494
    48  H    4.475410   7.530880   6.216361   7.300663   5.611480
    49  Co   2.004730   7.321000   5.961841   6.487723   5.750064
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.881931   0.000000
    28  H    2.810822   4.219657   0.000000
    29  H    4.941316   4.249224   2.555920   0.000000
    30  H    7.698195   6.156855   6.768644   6.506499   0.000000
    31  H    9.356658   7.630416   8.541531   8.193431   1.773724
    32  H    9.175532   7.400806   7.860725   7.128743   1.777578
    33  H    8.556334   5.991323   8.058029   7.497217   2.537671
    34  H    9.893959   7.244065   8.988416   8.037663   3.100234
    35  H    6.526539   3.368677   6.028528   5.283546   3.685374
    36  H    9.714784   7.108264   8.119703   6.535198   3.948471
    37  H    8.855434   6.131001   7.023158   4.893941   5.435843
    38  H    9.308333   8.093625   6.664671   4.562003   7.244548
    39  H    8.227614   7.638142   5.470695   3.578677   7.696317
    40  H    9.993081   9.267752   7.226518   5.305160   8.793390
    41  H    9.514986   8.537323   6.958718   4.749625   9.664705
    42  H   10.456171   8.947620   7.923750   5.523208   9.319800
    43  H    7.192033   5.485789   4.871807   2.501773   5.986143
    44  H    9.740626   7.824385   7.691272   5.255011   9.995904
    45  H    8.582232   5.976072   7.117210   4.876972   9.109130
    46  O    6.726311   2.981058   6.346131   5.091470   6.933951
    47  H    7.062957   3.461726   6.832048   5.598298   7.907284
    48  H    6.769154   2.892656   6.657272   5.657844   6.604132
    49  Co   6.274660   3.157001   5.089593   3.344121   6.008113
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769080   0.000000
    33  H    2.500203   3.101397   0.000000
    34  H    2.505691   2.557992   1.757306   0.000000
    35  H    4.775267   4.588068   2.820612   3.905128   0.000000
    36  H    4.241769   2.910435   3.849115   2.780585   4.219663
    37  H    6.329366   4.966451   5.407369   4.932641   4.249434
    38  H    8.395082   6.712128   8.417961   7.972483   7.281248
    39  H    9.093642   7.540310   9.054609   8.927749   7.559183
    40  H    9.994331   8.315858  10.119221   9.716009   8.873303
    41  H   11.008259   9.440108  10.571872  10.369144   8.757599
    42  H   10.452391   8.807341  10.045848   9.576452   8.528603
    43  H    7.392027   5.988325   6.788610   6.789354   5.022279
    44  H   11.250965   9.842799  10.206773  10.052301   8.101257
    45  H   10.353729   9.236670   8.837640   8.957315   6.449863
    46  O    8.089682   7.610129   6.026567   6.771580   3.381812
    47  H    9.055714   8.583840   6.946927   7.685707   4.332801
    48  H    7.659042   7.380015   5.459794   6.351788   2.931407
    49  Co   7.361725   6.521408   5.783754   6.300361   3.185333
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560893   0.000000
    38  H    5.423497   4.007290   0.000000
    39  H    6.626480   5.039771   1.784942   0.000000
    40  H    7.179346   5.697421   1.767088   1.767247   0.000000
    41  H    7.869062   5.721884   3.094709   2.534568   2.491370
    42  H    6.906423   4.856027   2.538790   3.094548   2.489065
    43  H    4.658386   2.736630   2.653178   2.722366   3.992563
    44  H    7.705850   5.179509   4.759011   4.732751   5.014262
    45  H    7.115639   4.635973   5.961713   5.949509   6.762276
    46  O    6.215477   4.790687   7.682306   7.703809   9.002737
    47  H    7.096451   5.525579   8.283216   8.231369   9.504681
    48  H    6.201137   5.158225   8.270017   8.347479   9.670927
    49  Co   5.109157   3.338865   5.705825   5.698102   7.027830
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760286   0.000000
    43  H    3.831729   3.788894   0.000000
    44  H    2.884064   2.926838   4.221502   0.000000
    45  H    4.948573   4.966673   4.246353   2.553860   0.000000
    46  O    7.949668   7.934957   5.140817   6.377335   4.061086
    47  H    8.223407   8.280114   5.774291   6.406497   3.936392
    48  H    8.774475   8.707894   5.729076   7.292558   5.002649
    49  Co   6.185614   6.198535   3.119080   5.131509   3.398908
                   46         47         48         49
    46  O    0.000000
    47  H    0.979095   0.000000
    48  H    0.965845   1.595014   0.000000
    49  Co   2.033452   2.744023   2.665802   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.531636   -2.829886    1.712767
      2          6           0       -3.717667   -3.549615    0.601233
      3          6           0       -2.393027   -2.888117    0.350006
      4          6           0       -1.941390   -2.075197   -0.677001
      5          7           0       -1.331482   -2.931421    1.265246
      6          6           0       -0.301424   -2.165986    0.804743
      7          7           0       -0.643673   -1.614745   -0.375284
      8          6           0       -3.125283    4.020616    1.906804
      9          6           0       -2.796500    4.164632    0.394767
     10          6           0       -1.644989    3.296418   -0.025182
     11          6           0       -1.599178    2.074505   -0.674925
     12          7           0       -0.307791    3.583249    0.290448
     13          6           0        0.490459    2.567180   -0.147806
     14          7           0       -0.267523    1.617919   -0.731628
     15          6           0        4.007940    0.023768    3.147921
     16          6           0        4.774351   -0.323527    1.853746
     17          6           0        3.879677   -0.383540    0.645156
     18          6           0        2.522645   -0.147599    0.491117
     19          7           0        4.329576   -0.718263   -0.639961
     20          6           0        3.280265   -0.683153   -1.514226
     21          7           0        2.156894   -0.340270   -0.858140
     22          1           0       -5.495817   -3.330493    1.848864
     23          1           0       -4.726044   -1.784157    1.447271
     24          1           0       -4.010407   -2.848768    2.678401
     25          1           0       -4.289618   -3.548203   -0.332907
     26          1           0       -3.568878   -4.602820    0.874731
     27          1           0       -2.457449   -1.813770   -1.586023
     28          1           0       -1.326707   -3.463258    2.129635
     29          1           0        0.642678   -2.055280    1.309973
     30          1           0       -3.383119    2.985378    2.158063
     31          1           0       -3.979941    4.655672    2.162522
     32          1           0       -2.282640    4.328381    2.538944
     33          1           0       -3.675381    3.885519   -0.196529
     34          1           0       -2.583606    5.215892    0.158804
     35          1           0       -2.426809    1.517168   -1.084129
     36          1           0        0.014899    4.425980    0.755010
     37          1           0        1.563462    2.553659   -0.054027
     38          1           0        3.524767    1.006538    3.079353
     39          1           0        3.245123   -0.730752    3.378750
     40          1           0        4.703075    0.057404    3.992224
     41          1           0        5.282390   -1.290518    1.978664
     42          1           0        5.564795    0.422096    1.685737
     43          1           0        1.811563    0.155556    1.240844
     44          1           0        5.287358   -0.949082   -0.885114
     45          1           0        3.366259   -0.899820   -2.567123
     46          8           0       -0.576735   -0.253195   -3.293133
     47          1           0       -0.272795   -0.776418   -4.062863
     48          1           0       -1.444558    0.130764   -3.472898
     49         27           0        0.242734   -0.185162   -1.433356
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2037482      0.1624639      0.1244243
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2175.6122908283 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13220 LenP2D=   52167.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.44D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.001496   -0.004543   -0.001917 Ang=  -0.59 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.6532 S= 0.8796
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.78D-02 DF= -2.47D-05 DXR=  9.74D-02 DFR=  9.59D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.77D-02 DF= -1.18D-06 DXR=  9.72D-02 DFR=  9.54D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.69D-05 Max=7.58D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.26D-05 Max=1.55D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.22D-05 Max=2.01D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.55D-05 Max=9.66D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=9.99D-06 Max=4.42D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.47D-06 Max=2.89D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.94D-06 Max=2.24D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.67D-06 Max=2.73D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.28D-06 Max=1.47D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.85D-06 Max=9.69D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.19D-06 Max=9.92D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.17D-06 Max=9.55D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.68D-06 Max=5.69D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.52D-06 Max=6.49D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=8.87D-07 Max=4.68D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.78D-07 Max=2.03D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.93D-07 Max=1.49D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.70D-07 Max=1.16D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.72D-07 Max=9.86D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.73D-07 Max=8.97D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.95D-07 Max=6.85D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.11D-07 Max=4.53D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.43D-08 Max=4.35D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.44D-08 Max=2.48D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.28D-08 Max=1.75D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.00D-08 Max=7.06D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.30D-08 Max=3.68D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.01D-08 Max=3.18D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.85D-09 Max=2.01D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.33D-09 Max=1.50D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
     Minimum is close to point  2 DX=  3.85D-02 DF= -3.24D-07 DXR=  3.70D-02 DFR=  1.37D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=9.42D-06 Max=6.22D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=7.49D-06 Max=3.90D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.82D-06 Max=3.35D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.57D-06 Max=1.29D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.60D-06 Max=1.22D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.58D-06 Max=7.43D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.64D-06 Max=6.90D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.22D-06 Max=4.28D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.98D-07 Max=2.77D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.68D-07 Max=2.66D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.29D-07 Max=2.44D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.43D-07 Max=1.80D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.19D-07 Max=1.63D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.29D-07 Max=8.27D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.58D-07 Max=8.40D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.23D-07 Max=5.45D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=9.03D-08 Max=3.12D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.85D-08 Max=1.60D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.98D-08 Max=1.02D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.19D-08 Max=1.11D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.10D-08 Max=8.67D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.95D-08 Max=6.52D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.24D-08 Max=4.16D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.91D-09 Max=3.76D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.07D-09 Max=2.80D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.23D-09 Max=1.07D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.18D-09 Max=8.27D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=1.41D-09 Max=4.17D-08 NDo=     1
 Linear equations converged to 6.245D-09 6.245D-08 after    27 iterations.
     Minimum is close to point  2 DX=  1.82D-02 DF= -6.96D-10 DXR=  1.79D-02 DFR=  3.20D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.27D-07 Max=1.31D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.04D-07 Max=4.41D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=9.04D-08 Max=5.35D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.56D-08 Max=4.20D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.19D-08 Max=1.39D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.29D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.82D-08 Max=8.67D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.91D-08 Max=6.87D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.59D-08 Max=5.39D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=9.83D-09 Max=3.43D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=7.10D-09 Max=2.97D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=6.78D-09 Max=2.47D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.74D-09 Max=1.26D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.87D-09 Max=1.61D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.33D-09 Max=1.24D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.85D-09 Max=8.16D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.45D-09 Max=5.27D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=8.07D-10 Max=2.24D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=5.59D-10 Max=1.51D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.06D-10 Max=9.19D-09 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=3.00D-10 Max=1.05D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.40D-10 Max=9.94D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.94D-10 Max=9.21D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.44D-10 Max=5.48D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=8.99D-11 Max=2.23D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=6.49D-11 Max=2.18D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=3.97D-11 Max=1.65D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=3.86D-11 Max=1.81D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=1.97D-11 Max=6.66D-10 NDo=     1
 Linear equations converged to 7.374D-11 7.374D-10 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.52183578     a.u. after   12 cycles
            Convg  =    0.5427D-07                   113 Fock formations.
              S**2 =  1.6243                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.6243 S= 0.8691
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.6243,   after     0.7565
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13220 LenP2D=   52167.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000024871    0.000066951   -0.000176935
      3        6          -0.001103083   -0.000013237   -0.000770431
      4        6          -0.000154522    0.000271884    0.003234307
      5        7           0.000499500    0.000563710   -0.000584638
      6        6           0.001944923   -0.000718628    0.000175482
      7        7          -0.002105005   -0.001896318   -0.005008902
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000196184   -0.000166999   -0.000153726
     10        6          -0.000741257    0.000325385   -0.000089606
     11        6           0.000459861    0.000554123    0.001075214
     12        7          -0.000087626   -0.000944836   -0.000527864
     13        6           0.001080336    0.000530428   -0.000651530
     14        7          -0.001929963    0.000597495   -0.003591750
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000092111    0.000044797    0.000059669
     17        6          -0.000698772    0.000628067    0.000570044
     18        6           0.001827287   -0.000395959   -0.000532136
     19        7          -0.000339664   -0.000071641   -0.000736772
     20        6          -0.000649058   -0.000961487   -0.002217969
     21        7          -0.001183893    0.001993763    0.005608837
     22        1          -0.000046086    0.000012606    0.000064187
     23        1          -0.000063085   -0.000026509   -0.000000647
     24        1          -0.000054954   -0.000001527    0.000032414
     25        1          -0.000100626   -0.000117450    0.000168677
     26        1          -0.000045901   -0.000148822   -0.000023674
     27        1          -0.000046591    0.000427762   -0.000012737
     28        1          -0.000159657    0.000178891   -0.000194988
     29        1           0.000334803    0.000406111   -0.000161218
     30        1          -0.000095827   -0.000114128    0.000045064
     31        1           0.000015457   -0.000021027    0.000027134
     32        1          -0.000056188    0.000029220    0.000005027
     33        1          -0.000053195    0.000127487   -0.000057157
     34        1           0.000065903    0.000083366    0.000089548
     35        1           0.000100304   -0.000761752    0.001502785
     36        1          -0.000106586   -0.000278033    0.000013156
     37        1           0.000217988   -0.000302508    0.000039057
     38        1           0.000061584   -0.000031396    0.000027398
     39        1           0.000099407    0.000104809   -0.000050729
     40        1           0.000047133    0.000057992    0.000118170
     41        1           0.000073762    0.000000285   -0.000076969
     42        1           0.000046187   -0.000043122   -0.000019084
     43        1          -0.000248840    0.000053020    0.000175886
     44        1          -0.000136519    0.000042483    0.000041260
     45        1          -0.000026225   -0.000197509   -0.000059038
     46        8           0.003622246   -0.008273124   -0.002737406
     47        1           0.001906526    0.000363386    0.001289162
     48        1          -0.009708816    0.008335830   -0.002378936
     49       27           0.007876098   -0.000190933    0.006694283
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009708816 RMS     0.001838395

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012162436 RMS     0.001049467
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -4.95D-03 DEPred=-4.44D-03 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 3.79D-01 DXNew= 8.4853D-01 1.1361D+00
 Trust test= 1.12D+00 RLast= 3.79D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00718   0.00753
     Eigenvalues ---    0.00794   0.00836   0.00983   0.01185   0.01375
     Eigenvalues ---    0.01435   0.01439   0.01581   0.01670   0.01717
     Eigenvalues ---    0.01840   0.01863   0.01868   0.01892   0.01907
     Eigenvalues ---    0.01936   0.02021   0.02123   0.02130   0.02164
     Eigenvalues ---    0.02277   0.02283   0.02288   0.02776   0.03252
     Eigenvalues ---    0.03867   0.03952   0.04079   0.04620   0.04928
     Eigenvalues ---    0.05300   0.05325   0.05335   0.05355   0.05375
     Eigenvalues ---    0.05437   0.05557   0.05557   0.05574   0.06623
     Eigenvalues ---    0.09354   0.09371   0.09417   0.09576   0.10344
     Eigenvalues ---    0.11532   0.11645   0.12818   0.12829   0.12909
     Eigenvalues ---    0.13307   0.15051   0.15992   0.15993   0.15996
     Eigenvalues ---    0.15996   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16015
     Eigenvalues ---    0.16229   0.16641   0.19828   0.20844   0.22183
     Eigenvalues ---    0.22709   0.22775   0.22845   0.22987   0.23212
     Eigenvalues ---    0.23558   0.23676   0.24114   0.24816   0.24847
     Eigenvalues ---    0.24931   0.27353   0.27428   0.28015   0.31815
     Eigenvalues ---    0.31982   0.32121   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34392   0.35711   0.35998   0.36195
     Eigenvalues ---    0.36317   0.36344   0.36360   0.39344   0.39694
     Eigenvalues ---    0.40147   0.42793   0.42834   0.43046   0.45209
     Eigenvalues ---    0.45412   0.45432   0.45531   0.45577   0.45646
     Eigenvalues ---    0.49255   0.49545   0.49606   0.49696   0.53443
     Eigenvalues ---    0.54304   0.54530   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.64729983D-03 EMin= 2.29998401D-03
 Quartic linear search produced a step of  0.65892.
 Iteration  1 RMS(Cart)=  0.12360897 RMS(Int)=  0.00396968
 Iteration  2 RMS(Cart)=  0.00745355 RMS(Int)=  0.00076081
 Iteration  3 RMS(Cart)=  0.00002444 RMS(Int)=  0.00076078
 New curvilinear step failed, DQL= 1.12D-04 SP=-1.95D-04.
 ITry= 1 IFail=1 DXMaxC= 4.94D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11623796 RMS(Int)=  0.00349454
 Iteration  2 RMS(Cart)=  0.00656181 RMS(Int)=  0.00069815
 Iteration  3 RMS(Cart)=  0.00001424 RMS(Int)=  0.00069814
 New curvilinear step failed, DQL= 1.18D-04 SP=-1.03D-04.
 ITry= 2 IFail=1 DXMaxC= 4.63D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10885455 RMS(Int)=  0.00305048
 Iteration  2 RMS(Cart)=  0.00572757 RMS(Int)=  0.00063891
 Iteration  3 RMS(Cart)=  0.00000712 RMS(Int)=  0.00063891
 New curvilinear step failed, DQL= 1.20D-04 SP=-4.68D-05.
 ITry= 3 IFail=1 DXMaxC= 4.31D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10146301 RMS(Int)=  0.00263790
 Iteration  2 RMS(Cart)=  0.00495107 RMS(Int)=  0.00058311
 Iteration  3 RMS(Cart)=  0.00000263 RMS(Int)=  0.00058311
 New curvilinear step failed, DQL= 1.19D-04 SP=-1.72D-05.
 ITry= 4 IFail=1 DXMaxC= 4.00D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09406850 RMS(Int)=  0.00225721
 Iteration  2 RMS(Cart)=  0.00423253 RMS(Int)=  0.00053075
 Iteration  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.00053075
 ITry= 5 IFail=0 DXMaxC= 3.69D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00012   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00018   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00011   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00027   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00042   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00012   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00046   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00012   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93733   0.00009  -0.00014   0.00035   0.00077   2.93810
    R2        2.06903   0.00005  -0.00006   0.00004   0.00009   2.06913
    R3        2.07167  -0.00001   0.00017   0.00013  -0.00038   2.07129
    R4        2.07396  -0.00001  -0.00015  -0.00012  -0.00001   2.07394
    R5        2.83797   0.00014  -0.00110   0.00187  -0.00010   2.83787
    R6        2.06987  -0.00005  -0.00017  -0.00004  -0.00017   2.06970
    R7        2.07542   0.00013   0.00013   0.00034   0.00036   2.07577
    R8        2.61818  -0.00094   0.00090  -0.00321  -0.00153   2.61665
    R9        2.64994   0.00080   0.00017   0.00208   0.00169   2.65164
   R10        2.66386   0.00013  -0.00090   0.00173  -0.00016   2.66370
   R11        2.03616   0.00013  -0.00028  -0.00019  -0.00037   2.03579
   R12        2.57653  -0.00010  -0.00381   0.00050  -0.00322   2.57331
   R13        1.91790  -0.00029   0.00082  -0.00088   0.00031   1.91821
   R14        2.54480   0.00022   0.00371  -0.00040   0.00344   2.54824
   R15        2.03428   0.00033  -0.00062   0.00159   0.00035   2.03463
   R16        3.75525  -0.00131  -0.05564  -0.00084  -0.05653   3.69872
   R17        2.93674  -0.00001  -0.00015   0.00011   0.00006   2.93680
   R18        2.07124   0.00014  -0.00043   0.00053  -0.00088   2.07035
   R19        2.06934  -0.00001   0.00018  -0.00019   0.00052   2.06986
   R20        2.07385  -0.00004  -0.00013  -0.00013   0.00007   2.07392
   R21        2.83845  -0.00032  -0.00055   0.00135  -0.00019   2.83825
   R22        2.07006   0.00003  -0.00015   0.00023   0.00000   2.07006
   R23        2.07539   0.00006  -0.00006   0.00017   0.00004   2.07543
   R24        2.61666  -0.00094   0.00093  -0.00311  -0.00180   2.61487
   R25        2.65235   0.00040   0.00017   0.00155   0.00137   2.65372
   R26        2.66243  -0.00011  -0.00142   0.00171  -0.00093   2.66150
   R27        2.03797   0.00006   0.00007  -0.00006   0.00007   2.03804
   R28        2.57840  -0.00018  -0.00293   0.00076  -0.00221   2.57619
   R29        1.91799  -0.00027   0.00086  -0.00086   0.00035   1.91834
   R30        2.54692  -0.00015   0.00393  -0.00114   0.00318   2.55009
   R31        2.03557   0.00021  -0.00028   0.00101   0.00033   2.03591
   R32        3.78129  -0.00139  -0.04375  -0.00122  -0.04522   3.73607
   R33        2.91710   0.00022  -0.00171   0.00062  -0.00138   2.91572
   R34        2.07353  -0.00006  -0.00001  -0.00022  -0.00022   2.07331
   R35        2.07395  -0.00015   0.00009  -0.00055   0.00002   2.07397
   R36        2.06767   0.00011  -0.00002   0.00031   0.00001   2.06767
   R37        2.84386  -0.00012  -0.00071   0.00115   0.00014   2.84399
   R38        2.07765   0.00003   0.00022   0.00000   0.00022   2.07787
   R39        2.07782   0.00001   0.00025  -0.00012   0.00018   2.07800
   R40        2.61912  -0.00106   0.00088  -0.00120   0.00039   2.61951
   R41        2.64965   0.00109  -0.00167   0.00354   0.00040   2.65004
   R42        2.66672  -0.00040   0.00134   0.00055   0.00187   2.66859
   R43        2.03497   0.00028  -0.00015   0.00124   0.00060   2.03558
   R44        2.58183  -0.00016  -0.00222  -0.00172  -0.00335   2.57848
   R45        1.91854  -0.00015   0.00059  -0.00042   0.00034   1.91888
   R46        2.54235   0.00075   0.00212   0.00199   0.00330   2.54566
   R47        2.03787   0.00011  -0.00004   0.00049   0.00025   2.03812
   R48        3.78839  -0.00157  -0.04747  -0.00363  -0.04946   3.73893
   R49        1.85022  -0.00101   0.00119  -0.00212  -0.00006   1.85016
   R50        1.82518   0.01216  -0.02706   0.04468  -0.00021   1.82497
   R51        3.84267   0.00553   0.06264   0.03629   0.08443   3.92709
    A1        1.91594   0.00006  -0.00131   0.00055  -0.00125   1.91469
    A2        1.94053   0.00000   0.00051   0.00008   0.00070   1.94123
    A3        1.95252   0.00007   0.00069   0.00060   0.00074   1.95326
    A4        1.88607  -0.00005  -0.00048  -0.00054  -0.00046   1.88561
    A5        1.87653  -0.00007   0.00025  -0.00078  -0.00042   1.87612
    A6        1.88990  -0.00001   0.00030   0.00001   0.00063   1.89053
    A7        1.95796  -0.00025   0.00082   0.00068   0.00061   1.95857
    A8        1.91328  -0.00011   0.00071  -0.00219  -0.00081   1.91247
    A9        1.91442   0.00016   0.00004   0.00011   0.00068   1.91511
   A10        1.89372   0.00025   0.00180   0.00199   0.00316   1.89688
   A11        1.92257   0.00006  -0.00285   0.00082  -0.00220   1.92037
   A12        1.85913  -0.00009  -0.00055  -0.00153  -0.00154   1.85760
   A13        2.30497   0.00025   0.00298   0.00228   0.00361   2.30858
   A14        2.14710   0.00028  -0.00520   0.00314  -0.00264   2.14446
   A15        1.82880  -0.00055   0.00278  -0.00609  -0.00087   1.82793
   A16        1.91038   0.00041  -0.00230   0.00444   0.00042   1.91079
   A17        2.22888   0.00001   0.00276  -0.00109   0.00204   2.23092
   A18        2.14389  -0.00042  -0.00029  -0.00345  -0.00243   2.14146
   A19        1.91148   0.00064  -0.00185   0.00665   0.00208   1.91355
   A20        2.18416  -0.00040   0.00137  -0.00419  -0.00111   2.18305
   A21        2.18743  -0.00024   0.00048  -0.00243  -0.00094   2.18649
   A22        1.91109  -0.00078   0.00152  -0.00495  -0.00179   1.90930
   A23        2.16734   0.00080  -0.00046   0.00649   0.00362   2.17096
   A24        2.20440  -0.00003  -0.00104  -0.00163  -0.00185   2.20255
   A25        1.86274   0.00027  -0.00031   0.00069   0.00033   1.86307
   A26        2.13136   0.00198   0.01490   0.00955   0.01911   2.15047
   A27        2.27533  -0.00234  -0.01362  -0.01447  -0.02116   2.25418
   A28        1.93943  -0.00001   0.00048   0.00019   0.00098   1.94041
   A29        1.91621   0.00003  -0.00182   0.00037  -0.00189   1.91432
   A30        1.95197   0.00003   0.00061   0.00027   0.00057   1.95254
   A31        1.88665  -0.00004  -0.00017  -0.00058  -0.00030   1.88635
   A32        1.88963   0.00002   0.00108   0.00011   0.00149   1.89112
   A33        1.87771  -0.00004  -0.00019  -0.00041  -0.00091   1.87680
   A34        1.96130  -0.00094   0.00181   0.00144   0.00145   1.96274
   A35        1.90904   0.00010  -0.00029  -0.00231  -0.00178   1.90726
   A36        1.91640   0.00037  -0.00004   0.00070   0.00125   1.91765
   A37        1.89324   0.00036  -0.00063   0.00045  -0.00004   1.89321
   A38        1.92262   0.00029  -0.00105   0.00034  -0.00053   1.92209
   A39        1.85818  -0.00013   0.00010  -0.00077  -0.00049   1.85769
   A40        2.30048  -0.00028  -0.00136  -0.00104  -0.00313   2.29735
   A41        2.15242   0.00065  -0.00036   0.00588   0.00411   2.15653
   A42        1.82796  -0.00040   0.00230  -0.00588  -0.00108   1.82688
   A43        1.91361   0.00012  -0.00047   0.00316   0.00137   1.91498
   A44        2.22522  -0.00006  -0.00352  -0.00151  -0.00485   2.22037
   A45        2.14433  -0.00006   0.00430  -0.00168   0.00287   2.14720
   A46        1.91024   0.00063  -0.00280   0.00760   0.00158   1.91183
   A47        2.18403  -0.00032   0.00150  -0.00386  -0.00073   2.18330
   A48        2.18870  -0.00030   0.00129  -0.00365  -0.00081   2.18789
   A49        1.91198  -0.00089   0.00308  -0.00661  -0.00137   1.91062
   A50        2.17021   0.00070  -0.00084   0.00543   0.00267   2.17288
   A51        2.20073   0.00020  -0.00220   0.00099  -0.00137   2.19936
   A52        1.86072   0.00054  -0.00227   0.00268  -0.00029   1.86043
   A53        2.14977  -0.00016   0.00601  -0.00361   0.00171   2.15147
   A54        2.26942  -0.00044  -0.00332  -0.00124  -0.00242   2.26699
   A55        1.94737   0.00001   0.00097  -0.00031   0.00084   1.94822
   A56        1.94631   0.00000   0.00093  -0.00024   0.00066   1.94697
   A57        1.91603   0.00010  -0.00130   0.00147  -0.00032   1.91572
   A58        1.89952   0.00000   0.00024  -0.00029  -0.00006   1.89947
   A59        1.87595  -0.00007  -0.00034  -0.00071  -0.00061   1.87534
   A60        1.87593  -0.00004  -0.00059   0.00006  -0.00061   1.87531
   A61        1.96829  -0.00049   0.00097   0.00279   0.00305   1.97134
   A62        1.90926   0.00028   0.00053  -0.00006   0.00052   1.90979
   A63        1.90971   0.00007   0.00087  -0.00064   0.00020   1.90991
   A64        1.90804   0.00012  -0.00129  -0.00069  -0.00182   1.90622
   A65        1.90891   0.00016  -0.00134  -0.00036  -0.00166   1.90725
   A66        1.85626  -0.00011   0.00023  -0.00128  -0.00050   1.85576
   A67        2.29770  -0.00076   0.00453   0.00096   0.00548   2.30318
   A68        2.15897   0.00062  -0.00426  -0.00178  -0.00568   2.15329
   A69        1.82651   0.00014  -0.00027   0.00083   0.00019   1.82671
   A70        1.91430  -0.00009   0.00124  -0.00354  -0.00096   1.91335
   A71        2.23583   0.00017  -0.00103   0.00277   0.00063   2.23646
   A72        2.13289  -0.00008  -0.00028   0.00064   0.00011   2.13300
   A73        1.91127   0.00010   0.00012   0.00228   0.00154   1.91281
   A74        2.18744  -0.00003  -0.00125  -0.00047  -0.00156   2.18588
   A75        2.18447  -0.00007   0.00113  -0.00181   0.00002   2.18449
   A76        1.91324  -0.00085   0.00230  -0.00486  -0.00052   1.91272
   A77        2.16321   0.00041  -0.00127   0.00201  -0.00011   2.16310
   A78        2.20673   0.00044  -0.00103   0.00284   0.00062   2.20735
   A79        1.85944   0.00070  -0.00339   0.00535  -0.00025   1.85919
   A80        2.10744   0.00288   0.02325   0.02120   0.03651   2.14395
   A81        2.31457  -0.00356  -0.01943  -0.02647  -0.03582   2.27875
   A82        1.92308   0.00077  -0.00156   0.00814   0.00113   1.92421
   A83        2.22913  -0.00294  -0.01790  -0.01839  -0.03111   2.19802
   A84        2.11650   0.00253   0.03082   0.02144   0.04150   2.15800
   A85        1.92600   0.00169   0.02242   0.02668   0.03570   1.96170
   A86        1.79002  -0.00034   0.00299  -0.00095   0.00311   1.79313
   A87        1.85786  -0.00047  -0.00523  -0.00406  -0.00724   1.85063
   A88        1.78501  -0.00015   0.00897   0.00641   0.01254   1.79754
   A89        1.82154  -0.00119  -0.01489  -0.01929  -0.02540   1.79614
   A90        2.27133   0.00090  -0.00658  -0.00074  -0.00778   2.26354
    D1        3.12115   0.00002   0.00210   0.00140   0.00309   3.12424
    D2        1.01608  -0.00005  -0.00118  -0.00006  -0.00074   1.01533
    D3       -1.01948   0.00003  -0.00095   0.00300   0.00119  -1.01830
    D4        1.03513   0.00005   0.00322   0.00167   0.00403   1.03916
    D5       -1.06994  -0.00002  -0.00006   0.00020   0.00019  -1.06975
    D6       -3.10550   0.00006   0.00017   0.00326   0.00212  -3.10338
    D7       -1.08031   0.00001   0.00199   0.00117   0.00221  -1.07810
    D8        3.09780  -0.00006  -0.00130  -0.00029  -0.00163   3.09618
    D9        1.06224   0.00003  -0.00106   0.00277   0.00030   1.06255
   D10       -1.82992   0.00022  -0.00977   0.00994  -0.00308  -1.83300
   D11        1.22692   0.00002  -0.00016  -0.00254  -0.00119   1.22573
   D12        0.28643   0.00009  -0.00714   0.00898  -0.00155   0.28488
   D13       -2.93992  -0.00011   0.00247  -0.00350   0.00034  -2.93958
   D14        2.31533   0.00016  -0.00835   0.00874  -0.00280   2.31252
   D15       -0.91102  -0.00004   0.00126  -0.00374  -0.00092  -0.91194
   D16        3.04778  -0.00001   0.00001   0.01449   0.00807   3.05585
   D17       -0.10354   0.00021   0.01073   0.00239   0.01222  -0.09132
   D18       -0.02034   0.00014  -0.00796   0.02504   0.00654  -0.01380
   D19        3.11153   0.00036   0.00276   0.01294   0.01070   3.12222
   D20       -3.06664   0.00010  -0.00396  -0.00174  -0.00446  -3.07110
   D21        0.09081   0.00000  -0.00395  -0.00387  -0.00603   0.08478
   D22        0.00991  -0.00003   0.00356  -0.01107  -0.00279   0.00712
   D23       -3.11583  -0.00013   0.00356  -0.01320  -0.00436  -3.12018
   D24        0.02363  -0.00018   0.00955  -0.03012  -0.00798   0.01565
   D25       -2.95750   0.00061   0.00580  -0.00405   0.00430  -2.95321
   D26       -3.10880  -0.00040  -0.00060  -0.01874  -0.01191  -3.12071
   D27        0.19325   0.00039  -0.00435   0.00733   0.00037   0.19362
   D28        0.00465  -0.00010   0.00236  -0.00763  -0.00216   0.00249
   D29       -3.10979  -0.00012   0.00164  -0.00425  -0.00131  -3.11110
   D30        3.13035   0.00001   0.00237  -0.00552  -0.00059   3.12976
   D31        0.01590  -0.00001   0.00165  -0.00214   0.00026   0.01616
   D32       -0.01707   0.00018  -0.00721   0.02288   0.00613  -0.01094
   D33        2.94597  -0.00012   0.00095  -0.00289  -0.00184   2.94413
   D34        3.09665   0.00022  -0.00646   0.01957   0.00537   3.10202
   D35       -0.22350  -0.00008   0.00170  -0.00620  -0.00260  -0.22610
   D36        1.50746  -0.00190  -0.05591  -0.11614  -0.12625   1.38122
   D37       -2.88453  -0.00162  -0.03693  -0.09982  -0.09711  -2.98164
   D38       -0.45902  -0.00106  -0.04661  -0.10416  -0.10944  -0.56846
   D39       -1.43193  -0.00132  -0.06317  -0.08568  -0.11457  -1.54649
   D40        0.45926  -0.00104  -0.04419  -0.06936  -0.08543   0.37383
   D41        2.88477  -0.00049  -0.05387  -0.07370  -0.09776   2.78701
   D42       -1.03729   0.00000  -0.00138  -0.00033  -0.00143  -1.03872
   D43        1.06645  -0.00010  -0.00119  -0.00041  -0.00176   1.06469
   D44        3.09955   0.00001  -0.00126  -0.00227  -0.00267   3.09688
   D45       -3.12350   0.00003  -0.00029   0.00004  -0.00046  -3.12396
   D46       -1.01977  -0.00007  -0.00011  -0.00004  -0.00079  -1.02055
   D47        1.01333   0.00004  -0.00017  -0.00190  -0.00170   1.01164
   D48        1.07665   0.00004   0.00077   0.00013   0.00157   1.07822
   D49       -3.10280  -0.00005   0.00095   0.00005   0.00124  -3.10156
   D50       -1.06970   0.00006   0.00089  -0.00180   0.00033  -1.06936
   D51        1.75761  -0.00054   0.00004  -0.03107  -0.01948   1.73812
   D52       -1.29901  -0.00009  -0.00978  -0.01193  -0.01759  -1.31660
   D53       -0.35522  -0.00031  -0.00032  -0.02939  -0.01814  -0.37337
   D54        2.87134   0.00014  -0.01015  -0.01025  -0.01625   2.85510
   D55       -2.38273  -0.00051   0.00050  -0.02892  -0.01724  -2.39997
   D56        0.84383  -0.00006  -0.00932  -0.00978  -0.01534   0.82849
   D57       -3.05036   0.00034  -0.00010  -0.01595  -0.00901  -3.05937
   D58        0.08380  -0.00059  -0.02724  -0.02036  -0.03929   0.04452
   D59        0.01784   0.00000   0.00830  -0.03207  -0.01043   0.00742
   D60       -3.13118  -0.00093  -0.01883  -0.03648  -0.04070   3.11130
   D61        3.06929  -0.00048   0.00406  -0.00214   0.00229   3.07158
   D62       -0.09336  -0.00014   0.00324   0.00235   0.00441  -0.08895
   D63       -0.00685  -0.00013  -0.00336   0.01255   0.00392  -0.00292
   D64        3.11369   0.00021  -0.00418   0.01704   0.00604   3.11973
   D65       -0.02253   0.00012  -0.01029   0.04014   0.01324  -0.00928
   D66        3.03996  -0.00060  -0.00569   0.01405   0.00180   3.04176
   D67        3.12608   0.00100   0.01517   0.04430   0.04204  -3.11506
   D68       -0.09462   0.00028   0.01977   0.01821   0.03060  -0.06402
   D69       -0.00713   0.00022  -0.00302   0.01242   0.00431  -0.00282
   D70        3.11107   0.00035  -0.00122   0.00389   0.00149   3.11256
   D71       -3.12760  -0.00012  -0.00220   0.00792   0.00219  -3.12542
   D72       -0.00940   0.00001  -0.00040  -0.00061  -0.00063  -0.01003
   D73        0.01790  -0.00021   0.00804  -0.03179  -0.01060   0.00730
   D74       -3.03720   0.00055   0.00238  -0.00314   0.00161  -3.03560
   D75       -3.09980  -0.00036   0.00617  -0.02314  -0.00780  -3.10760
   D76        0.12829   0.00041   0.00051   0.00551   0.00441   0.13270
   D77       -1.03568   0.00202   0.05582   0.10192   0.11823  -0.91745
   D78       -2.93018   0.00188   0.04107   0.09056   0.09518  -2.83500
   D79        0.95401   0.00161   0.05240   0.09908   0.11188   1.06589
   D80        2.00685   0.00117   0.06182   0.06939   0.10410   2.11095
   D81        0.11235   0.00103   0.04706   0.05803   0.08105   0.19340
   D82       -2.28665   0.00076   0.05839   0.06656   0.09776  -2.18889
   D83       -1.06075   0.00003  -0.00023  -0.00091  -0.00054  -1.06129
   D84        3.09511   0.00000   0.00039  -0.00187  -0.00065   3.09446
   D85        1.06801  -0.00006  -0.00067   0.00006  -0.00046   1.06755
   D86        1.06754   0.00003   0.00142  -0.00167   0.00045   1.06800
   D87       -1.05978   0.00001   0.00204  -0.00263   0.00035  -1.05944
   D88       -3.08689  -0.00005   0.00098  -0.00070   0.00054  -3.08635
   D89       -3.13855   0.00005   0.00043  -0.00079  -0.00010  -3.13865
   D90        1.01731   0.00002   0.00105  -0.00175  -0.00021   1.01710
   D91       -1.00979  -0.00004  -0.00001   0.00018  -0.00002  -1.00981
   D92        0.03719  -0.00015   0.00302  -0.00281   0.00115   0.03834
   D93       -3.10745  -0.00016   0.00051   0.00384   0.00250  -3.10495
   D94        2.16521  -0.00004   0.00343  -0.00150   0.00257   2.16778
   D95       -0.97943  -0.00005   0.00092   0.00514   0.00392  -0.97551
   D96       -2.09201  -0.00002   0.00221  -0.00362   0.00002  -2.09200
   D97        1.04653  -0.00003  -0.00030   0.00302   0.00137   1.04790
   D98       -3.14042  -0.00033   0.00029  -0.00673  -0.00399   3.13878
   D99        0.02027   0.00001   0.00552   0.00124   0.00631   0.02658
   D100       0.00379  -0.00032   0.00244  -0.01244  -0.00514  -0.00135
   D101      -3.11871   0.00001   0.00767  -0.00446   0.00515  -3.11355
   D102      -3.14101   0.00021   0.00093   0.00017   0.00124  -3.13977
   D103      -0.00188   0.00006   0.00002  -0.00005   0.00010  -0.00179
   D104      -0.00177   0.00020  -0.00101   0.00530   0.00229   0.00052
   D105       3.13736   0.00006  -0.00191   0.00508   0.00115   3.13851
   D106      -0.00447   0.00033  -0.00301   0.01516   0.00618   0.00171
   D107       3.08140   0.00036   0.00237   0.01550   0.01234   3.09374
   D108       3.11936   0.00002  -0.00788   0.00778  -0.00339   3.11598
   D109      -0.07795   0.00005  -0.00250   0.00812   0.00278  -0.07517
   D110      -0.00099   0.00000  -0.00086   0.00409   0.00153   0.00054
   D111       3.13861  -0.00015  -0.00097  -0.00066  -0.00140   3.13720
   D112      -3.14012   0.00015   0.00005   0.00431   0.00267  -3.13745
   D113      -0.00053  -0.00001  -0.00007  -0.00044  -0.00025  -0.00078
   D114       0.00329  -0.00020   0.00233  -0.01160  -0.00464  -0.00135
   D115      -3.07322  -0.00056  -0.00639  -0.01440  -0.01491  -3.08813
   D116      -3.13624  -0.00004   0.00245  -0.00670  -0.00162  -3.13786
   D117       0.07044  -0.00040  -0.00627  -0.00951  -0.01189   0.05855
   D118      -1.06499  -0.00129  -0.03272  -0.03422  -0.05250  -1.11749
   D119       0.93167   0.00037  -0.00473  -0.00354  -0.00818   0.92349
   D120       3.04416  -0.00091  -0.02237  -0.02614  -0.03837   3.00579
   D121       2.00399  -0.00100  -0.02423  -0.03189  -0.04245   1.96154
   D122      -2.28253   0.00066   0.00377  -0.00122   0.00188  -2.28065
   D123      -0.17004  -0.00062  -0.01388  -0.02382  -0.02831  -0.19836
   D124      -1.56999   0.00020  -0.00548   0.00492  -0.00381  -1.57380
   D125       2.67570  -0.00095  -0.02168  -0.01459  -0.02935   2.64635
   D126       0.57782  -0.00010  -0.01311  -0.00211  -0.01435   0.56347
   D127       1.37105   0.00281   0.05743   0.08293   0.10602   1.47708
   D128      -0.66644   0.00165   0.04123   0.06341   0.08048  -0.58596
   D129      -2.76431   0.00251   0.04981   0.07590   0.09548  -2.66883
         Item               Value     Threshold  Converged?
 Maximum Force            0.012162     0.000015     NO 
 RMS     Force            0.001066     0.000010     NO 
 Maximum Displacement     0.368755     0.000060     NO 
 RMS     Displacement     0.094395     0.000040     NO 
 Predicted change in Energy=-2.730530D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.934686   -3.355711    1.766429
      3          6           0       -1.704712   -2.728621    1.175559
      4          6           0       -1.515101   -1.899803    0.082663
      5          7           0       -0.436278   -2.836751    1.765739
      6          6           0        0.462077   -2.096974    1.058618
      7          7           0       -0.164523   -1.500548    0.024198
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.126229    4.270171    1.149855
     10          6           0       -1.092100    3.405827    0.487050
     11          6           0       -1.170888    2.141874   -0.070550
     12          7           0        0.267830    3.746381    0.405616
     13          6           0        0.960111    2.723908   -0.172114
     14          7           0        0.110989    1.719047   -0.472557
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.647527   -0.131949    1.009251
     17          6           0        4.483551   -0.236213    0.060967
     18          6           0        3.128702    0.005707    0.226398
     19          7           0        4.612036   -0.635584   -1.277152
     20          6           0        3.386191   -0.629162   -1.876362
     21          7           0        2.451152   -0.240610   -0.987869
     22          1           0       -4.291339   -3.125491    3.460717
     23          1           0       -3.606769   -1.589621    2.898607
     24          1           0       -2.619105   -2.713158    3.859980
     25          1           0       -3.742047   -3.308243    1.027871
     26          1           0       -2.756022   -4.421481    1.963427
     27          1           0       -2.247277   -1.583649   -0.641578
     28          1           0       -0.220422   -3.393065    2.586894
     29          1           0        1.511992   -2.032939    1.288442
     30          1           0       -2.192133    3.185351    3.064138
     31          1           0       -2.828863    4.838921    3.135907
     32          1           0       -1.081177    4.573733    3.074984
     33          1           0       -3.117674    3.935893    0.825411
     34          1           0       -2.022772    5.309960    0.811717
     35          1           0       -2.050534    1.525550   -0.167971
     36          1           0        0.668508    4.626668    0.713945
     37          1           0        2.018037    2.741315   -0.375053
     38          1           0        4.741574    1.263598    2.445832
     39          1           0        4.545639   -0.455769    2.882824
     40          1           0        6.109825    0.342307    3.078272
     41          1           0        6.171287   -1.098019    1.046992
     42          1           0        6.371317    0.596975    0.616838
     43          1           0        2.618125    0.355063    1.108202
     44          1           0        5.484050   -0.887819   -1.732188
     45          1           0        3.219004   -0.894581   -2.908264
     46          8           0       -0.700022   -0.190071   -2.872741
     47          1           0       -0.517000   -0.727260   -3.670548
     48          1           0       -1.558759    0.244551   -2.952207
     49         27           0        0.486512   -0.092595   -1.169435
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554774   0.000000
     3  C    2.537379   1.501735   0.000000
     4  C    3.607315   2.640068   1.384670   0.000000
     5  N    3.231449   2.551738   1.403185   2.207821   0.000000
     6  C    4.378003   3.690991   2.260006   2.213729   1.361738
     7  N    4.582129   3.761756   2.281661   1.409569   2.211844
     8  C    6.996060   7.673312   7.110975   6.666859   7.287030
     9  C    7.290738   7.693363   7.011520   6.291339   7.331001
    10  C    6.971804   7.123927   6.203289   5.337806   6.405851
    11  C    6.143514   6.058789   5.055638   4.059201   5.357081
    12  N    7.833091   7.908706   6.812443   5.929801   6.758944
    13  C    7.634211   7.475905   6.216717   5.250742   6.051950
    14  N    6.624185   6.327903   5.078858   4.006060   5.105366
    15  C    9.117421   8.959313   7.660257   7.465645   6.498309
    16  C    9.600741   9.198931   7.799088   7.435530   6.700813
    17  C    8.764046   8.226185   6.763801   6.225097   5.820117
    18  C    7.588164   7.101796   5.633768   5.021607   4.812298
    19  N    9.324102   8.579947   7.092101   6.402277   6.292042
    20  C    8.627800   7.788291   6.295970   5.429085   5.722727
    21  N    7.507423   6.804209   5.304887   4.430590   4.760205
    22  H    1.094934   2.182686   3.474204   4.541041   4.221116
    23  H    1.096079   2.202860   2.807852   3.521481   3.590367
    24  H    1.097484   2.212560   2.835925   4.018519   3.027517
    25  H    2.181287   1.095241   2.123324   2.799358   3.419775
    26  H    2.185606   1.098451   2.142840   3.381718   2.816321
    27  H    4.030509   3.067774   2.215248   1.077294   3.262692
    28  H    3.286875   2.835805   2.153246   3.190171   1.015074
    29  H    5.248434   4.663812   3.293007   3.261122   2.160944
    30  H    5.954047   6.709763   6.227308   5.933494   6.405823
    31  H    7.507860   8.308951   7.897745   7.513899   8.155842
    32  H    7.580189   8.247659   7.571062   7.144854   7.552833
    33  H    6.963108   7.354352   6.821643   6.097152   7.344576
    34  H    8.385165   8.765666   8.053094   7.264291   8.354400
    35  H    5.451666   5.324503   4.474666   3.475996   5.037333
    36  H    8.655968   8.820946   7.742450   6.910968   7.617705
    37  H    8.374909   8.141814   6.795840   5.850858   6.459215
    38  H    9.040292   8.984686   7.688043   7.398490   6.639694
    39  H    8.229592   8.100078   6.866403   6.830717   5.633511
    40  H    9.953863   9.858978   8.609175   8.493540   7.394634
    41  H    9.890734   9.409225   8.044051   7.788026   6.870204
    42  H   10.571080  10.175804   8.751800   8.289441   7.710629
    43  H    6.994199   6.710948   5.310420   4.818683   4.466476
    44  H   10.240212   9.444889   7.970059   7.301090   7.147315
    45  H    9.082234   8.110353   6.654644   5.689277   6.243349
    46  O    6.973711   6.044576   4.882865   3.510264   5.346959
    47  H    7.577897   6.504974   5.375952   4.056804   5.831782
    48  H    6.930897   6.092667   5.089155   3.716261   5.745728
    49  Co   6.287740   5.565233   4.153202   2.973248   4.122763
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348471   0.000000
     8  C    6.981815   6.580013   0.000000
     9  C    6.873731   6.198112   1.554087   0.000000
    10  C    5.746562   5.014694   2.540519   1.501939   0.000000
    11  C    4.680751   3.780078   3.565992   2.632814   1.383727
    12  N    5.882936   5.278511   3.291595   2.561204   1.404286
    13  C    5.000364   4.375999   4.415150   3.696488   2.260770
    14  N    4.126715   3.269322   4.573755   3.761063   2.283308
    15  C    5.499479   6.168244   8.270310   8.464167   7.314102
    16  C    5.545507   6.051720   8.993937   8.934747   7.629622
    17  C    4.542025   4.817103   8.328181   8.073559   6.673372
    18  C    3.496390   3.626985   7.110770   6.830280   5.426226
    19  N    4.981329   5.025652   9.144268   8.681071   7.209894
    20  C    4.395340   4.120559   8.594231   7.971713   6.474716
    21  N    3.404499   3.074651   7.322856   6.772697   5.294009
    22  H    5.424287   5.610768   7.707563   8.045097   7.857222
    23  H    4.494271   4.485446   6.007770   6.291843   6.090458
    24  H    4.209631   4.712603   7.041433   7.506969   7.151950
    25  H    4.375245   4.132045   7.885179   7.749716   7.238331
    26  H    4.071630   4.359854   8.690460   8.752333   8.137264
    27  H    3.239563   2.188157   6.690284   6.122997   5.244340
    28  H    2.116904   3.186245   7.818533   8.026354   7.168968
    29  H    1.076681   2.166207   7.321834   7.279082   6.083067
    30  H    6.242587   5.942229   1.095583   2.201285   2.810705
    31  H    7.953116   7.547869   1.095325   2.182103   3.476572
    32  H    7.137625   6.858895   1.097472   2.211425   2.839283
    33  H    7.018866   6.238425   2.176984   1.095431   2.120945
    34  H    7.816527   7.103259   2.186735   1.098272   2.144127
    35  H    4.576069   3.570887   3.927744   3.045544   2.209771
    36  H    6.735634   6.221934   3.389763   2.850905   2.154454
    37  H    5.280668   4.787104   5.303685   4.673080   3.295110
    38  H    5.615328   6.129813   7.403294   7.608269   6.515960
    39  H    4.764112   5.607934   8.077035   8.357721   7.241254
    40  H    6.475040   7.217404   9.033702   9.326279   8.244229
    41  H    5.795958   6.430445   9.920573   9.883158   8.564751
    42  H    6.509351   6.889704   9.393448   9.272797   7.975531
    43  H    3.265500   3.515891   6.256120   6.151316   4.843424
    44  H    5.871190   5.946991  10.115550   9.634696   8.161260
    45  H    4.978207   4.518272   9.231560   8.468441   6.971892
    46  O    4.521320   3.224340   7.226460   6.173257   4.936842
    47  H    5.019932   3.791222   8.203151   7.127427   5.890566
    48  H    5.064902   3.721324   6.921345   5.775340   4.694670
    49  Co   2.997057   1.957278   6.315901   5.589208   4.180301
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207054   0.000000
    13  C    2.211388   1.363259   0.000000
    14  N    1.408404   2.214920   1.349452   0.000000
    15  C    7.118736   6.381911   5.565740   6.057920   0.000000
    16  C    7.268221   6.659351   5.614571   6.022889   1.542931
    17  C    6.135575   5.809659   4.607740   4.819439   2.540955
    18  C    4.810184   4.712680   3.500031   3.539868   3.058796
    19  N    6.527815   6.395736   5.083684   5.143061   3.872828
    20  C    5.630859   5.837549   4.475869   4.267517   4.775444
    21  N    4.431353   4.754450   3.417167   3.095508   4.437682
    22  H    7.067687   8.794446   8.659714   7.636798  10.160538
    23  H    5.354761   7.049854   6.992299   6.011136   9.040834
    24  H    6.412312   7.873543   7.657040   6.772646   8.517074
    25  H    6.125452   8.138429   7.741905   6.509286   9.761670
    26  H    7.051762   8.847848   8.332272   7.201378   9.276028
    27  H    3.919721   5.985950   5.390991   4.061747   8.294495
    28  H    6.212966   7.481179   6.813452   5.966888   6.571225
    29  H    5.145267   5.977278   5.006534   4.375080   4.523448
    30  H    3.458041   3.665230   4.541244   4.467955   7.992283
    31  H    4.506031   4.270555   5.456428   5.603334   9.282732
    32  H    3.976980   3.103201   4.258210   4.706967   7.657491
    33  H    2.794857   3.416692   4.369473   4.125941   9.251391
    34  H    3.397185   2.802955   4.068560   4.370006   8.971912
    35  H    1.078482   3.261274   3.240380   2.191437   7.828617
    36  H    3.189515   1.015142   2.119110   3.189494   6.529738
    37  H    3.259032   2.163984   1.077355   2.165957   4.924872
    38  H    6.485427   5.508274   4.825516   5.492427   1.097149
    39  H    6.938938   6.488010   5.683221   5.971141   1.097497
    40  H    8.134021   7.270468   6.538851   7.105619   1.094165
    41  H    8.102676   7.663575   6.576450   6.853620   2.172096
    42  H    7.729430   6.871385   5.867490   6.452716   2.172236
    43  H    4.351870   4.185516   3.162221   3.262664   2.927719
    44  H    7.498552   7.297600   5.995367   6.103459   4.335722
    45  H    6.045149   6.421040   5.067798   4.735343   5.827920
    46  O    3.675862   5.213447   4.305892   3.172280   7.970111
    47  H    4.649676   6.102831   5.131419   4.075038   8.443118
    48  H    3.471920   5.184036   4.496759   3.333296   8.664270
    49  Co   2.991217   4.155279   3.025167   1.977044   5.966773
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504976   0.000000
    18  C    2.641266   1.386185   0.000000
    19  N    2.559986   1.402343   2.207304   0.000000
    20  C    3.699679   2.260941   2.211551   1.364474   0.000000
    21  N    3.770558   2.287077   1.412157   2.215650   1.347104
    22  H   10.665459   9.844030   8.678838  10.388316   9.677837
    23  H    9.557011   8.679700   7.419727   9.268004   8.521989
    24  H    9.117373   8.427069   7.323417   9.110205   8.562256
    25  H    9.912279   8.833614   7.670190   9.069009   8.150080
    26  H    9.483152   8.575969   7.566191   8.895091   8.176334
    27  H    8.195157   6.900232   5.672793   6.953629   5.845656
    28  H    6.896133   6.202692   5.323553   6.774009   6.369259
    29  H    4.560083   3.683081   2.810297   4.259712   3.936902
    30  H    8.757128   8.080277   6.817198   8.929896   8.371185
    31  H   10.053925   9.417199   8.204742  10.237786   9.677276
    32  H    8.466768   7.948967   6.834061   8.859500   8.458328
    33  H    9.664879   8.704566   7.404215   9.223209   8.392828
    34  H    9.406746   8.582301   7.417236   9.150603   8.470880
    35  H    7.961991   6.771299   5.412018   7.091588   6.092566
    36  H    6.893640   6.215186   5.257712   6.870747   6.459043
    37  H    4.831681   3.890314   3.013117   4.352707   3.935211
    38  H    2.198196   2.829062   3.018201   4.181421   4.909274
    39  H    2.197565   2.831067   3.045861   4.164389   4.901452
    40  H    2.172437   3.476144   4.139272   4.708434   5.736752
    41  H    1.099564   2.136214   3.338999   2.836681   4.064799
    42  H    1.099632   2.137020   3.319126   2.863821   4.078044
    43  H    3.069894   2.219487   1.077180   3.262970   3.235158
    44  H    2.848430   2.154297   3.190942   1.015426   2.118656
    45  H    4.671858   3.293761   3.262633   2.160589   1.078527
    46  O    7.440741   5.956359   4.929718   5.564382   4.228795
    47  H    7.762493   6.258661   5.386517   5.660720   4.296932
    48  H    8.231978   6.769037   5.668586   6.454390   5.135498
    49  Co   5.602169   4.184595   2.989846   4.162497   3.032456
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.577508   0.000000
    23  H    7.322768   1.772991   0.000000
    24  H    7.437919   1.767992   1.778216   0.000000
    25  H    7.199256   2.500772   2.543936   3.104185   0.000000
    26  H    7.300993   2.505726   3.101251   2.556174   1.756931
    27  H    4.898868   4.835731   3.792250   4.655972   2.827653
    28  H    5.463900   4.172233   3.849275   2.799411   3.852219
    29  H    3.045662   6.292145   5.384317   4.913397   5.412875
    30  H    7.050962   6.662632   4.982866   5.967250   6.979640
    31  H    8.407481   8.104085   6.479785   7.589610   8.464869
    32  H    7.222328   8.350567   6.663081   7.488673   8.567172
    33  H    7.193260   7.627940   5.921880   7.325781   7.273812
    34  H    7.352778   9.128002   7.380269   8.603368   8.790679
    35  H    4.904767   6.310369   4.640049   5.874888   5.258974
    36  H    5.455675   9.604207   7.854488   8.635912   9.083741
    37  H    3.074900   9.430841   7.817435   8.318044   8.470177
    38  H    4.393060  10.093939   8.834065   8.484928   9.740851
    39  H    4.406294   9.249516   8.230894   7.575236   8.958972
    40  H    5.500834  10.970692   9.908421   9.281226  10.704673
    41  H    4.326108  10.927180   9.963962   9.369769  10.156754
    42  H    4.317908  11.646314  10.466608  10.114477  10.848954
    43  H    2.185456   8.086363   6.762888   6.664446   7.340167
    44  H    3.189257  11.292992  10.226425  10.013258   9.929614
    45  H    2.169145  10.096838   8.988549   9.121396   8.353152
    46  O    3.672220   7.850283   6.611836   7.441665   5.847366
    47  H    4.030326   8.417369   7.310550   8.066691   6.256001
    48  H    4.491480   7.742724   6.464562   7.501884   5.764556
    49  Co   1.978557   7.311951   5.961963   6.465851   5.748848
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885635   0.000000
    28  H    2.806354   4.219616   0.000000
    29  H    4.937275   4.249581   2.556790   0.000000
    30  H    7.706712   6.039762   6.884109   6.641097   0.000000
    31  H    9.334616   7.473757   8.652801   8.335383   1.773379
    32  H    9.217078   7.286012   8.028013   7.318768   1.778186
    33  H    8.442249   5.777109   8.075302   7.568035   2.536106
    34  H    9.826750   7.048709   9.063241   8.163331   3.100974
    35  H    6.356708   3.151210   5.927171   5.241714   3.636140
    36  H    9.754876   6.993374   8.283371   6.737349   3.972917
    37  H    8.919964   6.080234   7.170386   5.081023   5.454423
    38  H    9.421613   8.153709   6.806307   4.757826   7.221615
    39  H    8.359809   7.735453   5.606301   3.772603   7.660822
    40  H   10.126193   9.348141   7.366578   5.475888   8.775283
    41  H    9.569854   8.599961   6.963654   4.758299   9.610563
    42  H   10.502691   8.978803   7.953148   5.566017   9.274785
    43  H    7.240735   5.521999   4.928726   2.637910   5.913949
    44  H    9.697584   7.838816   7.581011   5.119839   9.925685
    45  H    8.477814   5.957593   6.947578   4.671413   9.033041
    46  O    6.746887   3.051909   6.347976   5.060100   6.990450
    47  H    7.099448   3.591925   6.808088   5.514816   7.966843
    48  H    6.882496   3.025785   6.760550   5.709604   6.726505
    49  Co   6.250448   3.158398   5.050036   3.295103   5.986919
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768740   0.000000
    33  H    2.497451   3.100763   0.000000
    34  H    2.504699   2.559493   1.757002   0.000000
    35  H    4.743399   4.554978   2.816975   3.909260   0.000000
    36  H    4.259408   2.939168   3.850294   2.778387   4.217570
    37  H    6.341863   4.986546   5.407740   4.933001   4.251380
    38  H    8.400635   6.727352   8.457820   8.049830   7.282398
    39  H    9.081910   7.549429   9.068959   8.982045   7.532760
    40  H   10.006148   8.343590  10.155588   9.795610   8.861693
    41  H   10.982419   9.427607  10.567600  10.404814   8.715365
    42  H   10.439499   8.797543  10.061453   9.628652   8.509157
    43  H    7.340725   5.945607   6.767695   6.795353   4.979461
    44  H   11.207070   9.799983  10.188188  10.061625   8.064805
    45  H   10.294744   9.175689   8.799278   8.933689   6.413600
    46  O    8.119519   7.629845   6.045242   6.750944   3.476064
    47  H    9.091475   8.597734   6.980126   7.668512   4.437897
    48  H    7.732176   7.436191   5.506962   6.327780   3.103993
    49  Co   7.338088   6.499797   5.761795   6.277664   3.171423
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561581   0.000000
    38  H    5.558736   4.190310   0.000000
    39  H    6.750359   5.217651   1.784818   0.000000
    40  H    7.318041   5.867148   1.766597   1.766862   0.000000
    41  H    7.947549   5.831997   3.094845   2.534856   2.490866
    42  H    6.983544   4.953089   2.538832   3.094522   2.488351
    43  H    4.712011   2.873038   2.669031   2.742635   4.009153
    44  H    7.718975   5.198622   4.757701   4.729230   5.004530
    45  H    7.078814   4.591211   5.970118   5.957283   6.762052
    46  O    6.159397   4.713737   7.746700   7.791925   9.059360
    47  H    7.020951   5.414583   8.308202   8.285572   9.518684
    48  H    6.132238   5.066460   8.358917   8.473589   9.756198
    49  Co   5.084455   3.317779   5.745866   5.747105   7.060722
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760127   0.000000
    43  H    3.839292   3.792942   0.000000
    44  H    2.870596   2.917152   4.222096   0.000000
    45  H    4.939779   4.958645   4.249078   2.552182   0.000000
    46  O    7.962636   7.924674   5.211063   6.326963   3.982005
    47  H    8.193036   8.220961   5.816948   6.308377   3.816647
    48  H    8.806231   8.703355   5.826276   7.236841   4.911880
    49  Co   6.183858   6.188474   3.151476   5.091607   3.336648
                   46         47         48         49
    46  O    0.000000
    47  H    0.979064   0.000000
    48  H    0.965733   1.595523   0.000000
    49  Co   2.078128   2.768647   2.734059   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.448763   -2.857649    1.818468
      2          6           0       -3.725521   -3.521921    0.613069
      3          6           0       -2.399690   -2.879490    0.322101
      4          6           0       -1.982727   -2.014693   -0.675687
      5          7           0       -1.287400   -3.012117    1.167174
      6          6           0       -0.260871   -2.251937    0.695269
      7          7           0       -0.652705   -1.618484   -0.428822
      8          6           0       -3.087522    4.002969    1.972743
      9          6           0       -2.832679    4.117587    0.443984
     10          6           0       -1.676924    3.272596   -0.009934
     11          6           0       -1.629137    2.028608   -0.614013
     12          7           0       -0.332605    3.610886    0.214534
     13          6           0        0.471615    2.606181   -0.235215
     14          7           0       -0.289194    1.615132   -0.745130
     15          6           0        4.087059    0.059472    3.144180
     16          6           0        4.806350   -0.304807    1.828673
     17          6           0        3.873881   -0.372651    0.649329
     18          6           0        2.514230   -0.131680    0.527712
     19          7           0        4.288583   -0.726777   -0.642639
     20          6           0        3.220217   -0.695643   -1.490823
     21          7           0        2.114538   -0.334186   -0.811476
     22          1           0       -5.415586   -3.344585    1.982868
     23          1           0       -4.632073   -1.792945    1.633559
     24          1           0       -3.869893   -2.952002    2.746088
     25          1           0       -4.355390   -3.446516   -0.279753
     26          1           0       -3.589300   -4.594397    0.807575
     27          1           0       -2.543280   -1.671513   -1.529250
     28          1           0       -1.251004   -3.596775    1.996164
     29          1           0        0.714827   -2.199479    1.147490
     30          1           0       -3.304442    2.968589    2.261372
     31          1           0       -3.948054    4.621018    2.250659
     32          1           0       -2.227135    4.351844    2.557948
     33          1           0       -3.729895    3.798052   -0.097190
     34          1           0       -2.662935    5.167891    0.171497
     35          1           0       -2.464895    1.419079   -0.919146
     36          1           0       -0.010968    4.478758    0.631500
     37          1           0        1.548357    2.626714   -0.205242
     38          1           0        3.607376    1.044331    3.083406
     39          1           0        3.328670   -0.688185    3.409424
     40          1           0        4.811182    0.097226    3.963580
     41          1           0        5.313452   -1.273456    1.945321
     42          1           0        5.594779    0.434454    1.626030
     43          1           0        1.824671    0.189324    1.290459
     44          1           0        5.238998   -0.966501   -0.907845
     45          1           0        3.279815   -0.925249   -2.542940
     46          8           0       -0.557876   -0.208433   -3.326947
     47          1           0       -0.205547   -0.718850   -4.084512
     48          1           0       -1.381107    0.231686   -3.574382
     49         27           0        0.234324   -0.173107   -1.406064
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2036132      0.1628890      0.1246218
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2177.5547172909 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13224 LenP2D=   52176.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.52D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.002225   -0.003999   -0.001964 Ang=  -0.57 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.6228 S= 0.8685
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.71D-02 DF= -2.50D-05 DXR=  9.32D-02 DFR=  8.77D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  9.63D-03 DF= -1.15D-06 DXR=  3.11D-02 DFR=  9.67D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -9.37D-03 DF= -5.74D-07 DXR=  3.22D-02 DFR=  1.04D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  4 and  5.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.25D-05 Max=5.81D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.05D-05 Max=1.54D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.53D-05 Max=1.66D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.50D-05 Max=8.26D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.09D-05 Max=4.46D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=8.15D-06 Max=3.74D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.62D-06 Max=3.11D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.66D-06 Max=3.26D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.03D-06 Max=2.03D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.96D-06 Max=1.27D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.13D-06 Max=1.09D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.44D-06 Max=1.37D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.73D-06 Max=6.51D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.29D-06 Max=6.83D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.00D-06 Max=4.37D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.65D-07 Max=2.55D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.21D-07 Max=1.19D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.99D-07 Max=1.46D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.87D-07 Max=9.82D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.42D-07 Max=1.06D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.66D-07 Max=7.04D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.20D-07 Max=4.74D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.46D-08 Max=3.06D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.59D-08 Max=1.86D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.25D-08 Max=1.52D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.78D-08 Max=8.18D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.28D-08 Max=4.52D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.99D-09 Max=3.34D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=5.57D-09 Max=2.13D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.54D-09 Max=1.45D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
     Minimum is close to point  2 DX=  2.10D-02 DF= -9.92D-08 DXR=  2.06D-02 DFR=  4.24D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.89D-06 Max=7.86D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=9.35D-06 Max=4.92D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.97D-06 Max=2.94D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.69D-06 Max=1.16D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.74D-06 Max=1.16D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.94D-06 Max=6.86D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.74D-06 Max=7.56D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.45D-06 Max=5.52D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.01D-07 Max=2.70D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.09D-07 Max=2.48D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.88D-07 Max=3.11D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.51D-07 Max=2.10D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.19D-07 Max=1.42D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.86D-07 Max=9.87D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.28D-07 Max=8.11D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.10D-07 Max=5.91D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.03D-08 Max=3.57D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.18D-08 Max=2.20D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.17D-08 Max=1.37D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.27D-08 Max=1.54D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.18D-08 Max=9.42D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.21D-08 Max=7.48D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.29D-08 Max=4.83D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.94D-09 Max=2.12D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.47D-09 Max=1.84D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.89D-09 Max=1.12D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.20D-09 Max=8.90D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=1.07D-09 Max=3.62D-08 NDo=     1
 Linear equations converged to 5.814D-09 5.814D-08 after    27 iterations.
     Minimum is close to point  2 DX=  1.36D-02 DF= -2.48D-10 DXR=  1.34D-02 DFR=  1.80D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.74D-08 Max=5.89D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.03D-08 Max=2.53D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.88D-08 Max=2.85D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.71D-08 Max=2.19D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.13D-08 Max=1.22D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.26D-08 Max=9.84D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.91D-08 Max=7.38D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.64D-08 Max=6.70D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.45D-08 Max=7.52D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=6.80D-09 Max=4.15D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.44D-09 Max=4.21D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=6.10D-09 Max=2.92D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.96D-09 Max=1.65D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.59D-09 Max=1.29D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.16D-09 Max=1.31D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.67D-09 Max=6.08D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.30D-09 Max=3.47D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=9.97D-10 Max=2.78D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=7.83D-10 Max=1.91D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=6.29D-10 Max=2.99D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=5.27D-10 Max=1.91D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.41D-10 Max=1.24D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.89D-10 Max=9.03D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.69D-10 Max=7.96D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=8.69D-11 Max=4.85D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.47D-11 Max=1.77D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=3.97D-11 Max=1.78D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=2.30D-11 Max=6.88D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.51D-11 Max=6.71D-10 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=7.88D-12 Max=4.79D-10 NDo=     1
 Linear equations converged to 5.473D-11 5.473D-10 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.52462884     a.u. after   12 cycles
            Convg  =    0.3027D-07                   114 Fock formations.
              S**2 =  1.5979                  -V/T =  2.0593
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5979 S= 0.8594
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.5979,   after     0.7564
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13224 LenP2D=   52176.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000126083    0.000186681    0.000136725
      3        6          -0.000761614    0.000270646   -0.000290476
      4        6           0.000056423    0.000182825    0.001946979
      5        7           0.000455421   -0.000298491    0.000440812
      6        6           0.001070083   -0.000889889   -0.001291491
      7        7          -0.001928719   -0.004729858    0.000632002
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000008894   -0.000231257    0.000285497
     10        6           0.000244551    0.000270897    0.000358903
     11        6          -0.000563092   -0.000048492    0.000776560
     12        7          -0.000521362    0.000534638   -0.000050468
     13        6          -0.000125082   -0.000592651   -0.001969143
     14        7          -0.000103490    0.004283147    0.000499256
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000091974   -0.000032738   -0.000101076
     17        6          -0.000688330    0.000171592    0.000515636
     18        6           0.001166169    0.000668568   -0.000973896
     19        7           0.000694593   -0.000200003   -0.000733121
     20        6          -0.001333812   -0.000270629   -0.001790256
     21        7           0.003868497    0.000901765    0.005436366
     22        1          -0.000039523    0.000051309    0.000118700
     23        1           0.000011032    0.000081134   -0.000072823
     24        1           0.000005241    0.000033312    0.000004934
     25        1           0.000075116    0.000084623   -0.000030912
     26        1          -0.000105000   -0.000055197    0.000101922
     27        1          -0.000156600    0.000161191   -0.000371794
     28        1          -0.000229799    0.000180645   -0.000266901
     29        1           0.000387808    0.000422031   -0.000007033
     30        1           0.000002365   -0.000397930    0.000079194
     31        1           0.000101379   -0.000145174    0.000074305
     32        1          -0.000047054   -0.000130375   -0.000045389
     33        1          -0.000010808    0.000081299   -0.000205133
     34        1           0.000080893    0.000082409    0.000193835
     35        1           0.000353421   -0.000663805   -0.000058737
     36        1          -0.000154672   -0.000301297   -0.000123150
     37        1           0.000233033   -0.000129966    0.000106603
     38        1          -0.000019324   -0.000024662   -0.000036598
     39        1           0.000040203    0.000180661   -0.000150126
     40        1           0.000090224    0.000059203    0.000104430
     41        1           0.000091915    0.000024395    0.000025528
     42        1           0.000019558   -0.000007843    0.000036215
     43        1          -0.000448291   -0.000283282    0.000080543
     44        1          -0.000227158    0.000046053    0.000099702
     45        1          -0.000067580   -0.000220068    0.000014115
     46        8           0.007790253   -0.007844717    0.000160631
     47        1           0.000587072   -0.000198599    0.001818324
     48        1          -0.009068691    0.008607363   -0.001880864
     49       27          -0.000028637   -0.000157565   -0.003557774
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009068691 RMS     0.001681801

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012092404 RMS     0.000945321
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -2.79D-03 DEPred=-2.73D-03 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 4.45D-01 DXNew= 1.4270D+00 1.3354D+00
 Trust test= 1.02D+00 RLast= 4.45D-01 DXMaxT set to 1.34D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00632   0.00719
     Eigenvalues ---    0.00758   0.00833   0.00970   0.01171   0.01376
     Eigenvalues ---    0.01436   0.01453   0.01591   0.01666   0.01761
     Eigenvalues ---    0.01840   0.01862   0.01869   0.01900   0.01936
     Eigenvalues ---    0.01947   0.02028   0.02122   0.02131   0.02169
     Eigenvalues ---    0.02275   0.02283   0.02289   0.02544   0.03256
     Eigenvalues ---    0.03866   0.03911   0.04072   0.04538   0.04999
     Eigenvalues ---    0.05292   0.05316   0.05325   0.05367   0.05393
     Eigenvalues ---    0.05426   0.05564   0.05569   0.05575   0.06877
     Eigenvalues ---    0.09363   0.09395   0.09447   0.09695   0.11443
     Eigenvalues ---    0.11519   0.12208   0.12751   0.12834   0.12941
     Eigenvalues ---    0.13013   0.14926   0.15988   0.15991   0.15994
     Eigenvalues ---    0.15996   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16010   0.16023
     Eigenvalues ---    0.16250   0.16643   0.19941   0.20932   0.22190
     Eigenvalues ---    0.22721   0.22760   0.22824   0.22992   0.23265
     Eigenvalues ---    0.23547   0.23679   0.24122   0.24809   0.24827
     Eigenvalues ---    0.24958   0.27363   0.27429   0.28017   0.31807
     Eigenvalues ---    0.31989   0.32125   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34392   0.35714   0.35998   0.36195
     Eigenvalues ---    0.36317   0.36344   0.36361   0.39379   0.39614
     Eigenvalues ---    0.40163   0.42784   0.42837   0.43054   0.45221
     Eigenvalues ---    0.45411   0.45431   0.45532   0.45577   0.45658
     Eigenvalues ---    0.49243   0.49482   0.49605   0.49763   0.53429
     Eigenvalues ---    0.54289   0.54554   0.549691000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.12617921D-03 EMin= 2.29995382D-03
 Quartic linear search produced a step of  0.63805.
 Iteration  1 RMS(Cart)=  0.11842263 RMS(Int)=  0.00358414
 Iteration  2 RMS(Cart)=  0.00669035 RMS(Int)=  0.00066289
 Iteration  3 RMS(Cart)=  0.00000572 RMS(Int)=  0.00066289
 New curvilinear step failed, DQL= 1.62D-04 SP=-2.45D-05.
 ITry= 1 IFail=1 DXMaxC= 5.24D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11244033 RMS(Int)=  0.00323343
 Iteration  2 RMS(Cart)=  0.00601142 RMS(Int)=  0.00062481
 Iteration  3 RMS(Cart)=  0.00000195 RMS(Int)=  0.00062481
 New curvilinear step failed, DQL= 1.58D-04 SP=-8.37D-06.
 ITry= 2 IFail=1 DXMaxC= 4.94D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10646122 RMS(Int)=  0.00290146
 Iteration  2 RMS(Cart)=  0.00537158 RMS(Int)=  0.00058843
 New curvilinear step failed, DQL= 1.49D-04 SP=-1.07D-03.
 ITry= 3 IFail=1 DXMaxC= 4.65D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10048961 RMS(Int)=  0.00258845
 Iteration  2 RMS(Cart)=  0.00477084 RMS(Int)=  0.00055376
 New curvilinear step failed, DQL= 1.33D-04 SP=-4.56D-03.
 ITry= 4 IFail=1 DXMaxC= 4.36D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09453066 RMS(Int)=  0.00229461
 Iteration  2 RMS(Cart)=  0.00420923 RMS(Int)=  0.00052079
 New curvilinear step failed, DQL= 1.19D-04 SP=-7.04D-03.
 ITry= 5 IFail=1 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08859073 RMS(Int)=  0.00202017
 Iteration  2 RMS(Cart)=  0.00368684 RMS(Int)=  0.00048952
 New curvilinear step failed, DQL= 1.08D-04 SP=-8.61D-03.
 ITry= 6 IFail=1 DXMaxC= 3.78D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08267775 RMS(Int)=  0.00176536
 Iteration  2 RMS(Cart)=  0.00320376 RMS(Int)=  0.00045994
 New curvilinear step failed, DQL= 9.75D-05 SP=-9.41D-03.
 ITry= 7 IFail=1 DXMaxC= 3.49D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07680184 RMS(Int)=  0.00153043
 Iteration  2 RMS(Cart)=  0.00276015 RMS(Int)=  0.00043205
 New curvilinear step failed, DQL= 8.85D-05 SP=-9.61D-03.
 ITry= 8 IFail=1 DXMaxC= 3.21D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07097610 RMS(Int)=  0.00131567
 Iteration  2 RMS(Cart)=  0.00235623 RMS(Int)=  0.00040584
 New curvilinear step failed, DQL= 8.04D-05 SP=-9.40D-03.
 ITry= 9 IFail=1 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06521793 RMS(Int)=  0.00112138
 Iteration  2 RMS(Cart)=  0.00199228 RMS(Int)=  0.00038131
 New curvilinear step failed, DQL= 7.28D-05 SP=-8.90D-03.
 ITry=10 IFail=1 DXMaxC= 2.63D-01 DCOld= 1.00D+10 DXMaxT= 1.34D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02397305 RMS(Int)=  0.02592190 XScale=  4.99615722
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02397203 RMS(Int)=  0.01944258 XScale=  2.49593571
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02397355 RMS(Int)=  0.01299573 XScale=  1.66269135
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02399507 RMS(Int)=  0.00665331 XScale=  1.24641487
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02413547 RMS(Int)=  0.00143985 XScale=  0.99706513
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00482709 RMS(Int)=  0.00538065 XScale=  1.18719314
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00483422 RMS(Int)=  0.00411253 XScale=  1.13339481
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00484535 RMS(Int)=  0.00285241 XScale=  1.08433808
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00486599 RMS(Int)=  0.00162003 XScale=  1.03948871
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00492607 RMS(Int)=  0.00069426 XScale=  0.99856447
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00098521 RMS(Int)=  0.00137006 XScale=  1.03107512
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00098766 RMS(Int)=  0.00112898 XScale=  1.02283250
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00099122 RMS(Int)=  0.00090651 XScale=  1.01477602
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00099734 RMS(Int)=  0.00072580 XScale=  1.00694458
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00101349 RMS(Int)=  0.00063935 XScale=  0.99948164
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00011355 RMS(Int)=  0.00063695 XScale=  0.99985466
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000257 RMS(Int)=  0.00063693 XScale=  0.99987191
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00000257 RMS(Int)=  0.00063692 XScale=  0.99988894
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00000259 RMS(Int)=  0.00063690 XScale=  0.99990564
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00000260 RMS(Int)=  0.00063689 XScale=  0.99992183
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00000265 RMS(Int)=  0.00063687 XScale=  0.99993685
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00000033 RMS(Int)=  0.00063687 XScale=  0.99993544
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00063687 XScale=  0.99993539
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00005066 RMS(Int)=  0.00006706 XScale=  5.05632169
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00005061 RMS(Int)=  0.00005098 XScale=  2.52860283
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00005054 RMS(Int)=  0.00003526 XScale=  1.68601457
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00005045 RMS(Int)=  0.00002068 XScale=  1.26468617
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00005030 RMS(Int)=  0.00001236 XScale=  1.01178566
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000200 RMS(Int)=  0.00001235 XScale=  1.01171579
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00008   0.00000   0.00000   0.00001  -6.39522
    Y1       -5.00424   0.00018   0.00000   0.00000  -0.00002  -5.00426
    Z1        5.81251   0.00023   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00017   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290  -0.00049   0.00000   0.00000   0.00002   7.95293
    Z8        5.10348   0.00017   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00032   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825   0.00002   0.00000   0.00000  -0.00001   0.52824
   Z15        4.60240  -0.00036   0.00000   0.00000   0.00000   4.60240
    R1        2.93810  -0.00012   0.00049  -0.00087   0.00006   2.93815
    R2        2.06913   0.00005   0.00006   0.00003   0.00009   2.06921
    R3        2.07129   0.00009  -0.00024   0.00054   0.00030   2.07159
    R4        2.07394   0.00001  -0.00001  -0.00003  -0.00003   2.07391
    R5        2.83787   0.00014  -0.00006   0.00102   0.00084   2.83871
    R6        2.06970  -0.00003  -0.00011  -0.00004  -0.00015   2.06956
    R7        2.07577   0.00005   0.00023  -0.00005   0.00018   2.07595
    R8        2.61665  -0.00056  -0.00098  -0.00031  -0.00198   2.61467
    R9        2.65164   0.00083   0.00108   0.00188   0.00330   2.65494
   R10        2.66370  -0.00003  -0.00010  -0.00023  -0.00075   2.66295
   R11        2.03579   0.00040  -0.00023   0.00106   0.00083   2.03662
   R12        2.57331   0.00069  -0.00205   0.00153  -0.00010   2.57321
   R13        1.91821  -0.00036   0.00020  -0.00050  -0.00030   1.91791
   R14        2.54824  -0.00019   0.00220   0.00008   0.00222   2.55046
   R15        2.03463   0.00040   0.00022   0.00098   0.00120   2.03584
   R16        3.69872   0.00419  -0.03607   0.04451   0.00794   3.70666
   R17        2.93680  -0.00006   0.00004  -0.00030  -0.00018   2.93662
   R18        2.07035   0.00040  -0.00056   0.00132   0.00075   2.07111
   R19        2.06986  -0.00013   0.00033  -0.00053  -0.00020   2.06967
   R20        2.07392  -0.00010   0.00004  -0.00040  -0.00036   2.07356
   R21        2.83825  -0.00002  -0.00012   0.00144   0.00074   2.83900
   R22        2.07006   0.00005   0.00000   0.00013   0.00014   2.07020
   R23        2.07543   0.00003   0.00003  -0.00008  -0.00005   2.07538
   R24        2.61487  -0.00009  -0.00115   0.00153  -0.00076   2.61411
   R25        2.65372   0.00007   0.00087  -0.00005   0.00116   2.65488
   R26        2.66150  -0.00010  -0.00059   0.00006  -0.00125   2.66024
   R27        2.03804   0.00010   0.00004   0.00020   0.00025   2.03828
   R28        2.57619   0.00082  -0.00141   0.00205   0.00103   2.57721
   R29        1.91834  -0.00036   0.00022  -0.00050  -0.00028   1.91806
   R30        2.55009  -0.00100   0.00203  -0.00165   0.00030   2.55039
   R31        2.03591   0.00021   0.00021   0.00045   0.00066   2.03657
   R32        3.73607   0.00288  -0.02885   0.03167   0.00187   3.73794
   R33        2.91572   0.00036  -0.00088   0.00060  -0.00032   2.91540
   R34        2.07331  -0.00001  -0.00014   0.00005  -0.00009   2.07322
   R35        2.07397  -0.00021   0.00001  -0.00055  -0.00054   2.07343
   R36        2.06767   0.00014   0.00000   0.00031   0.00032   2.06799
   R37        2.84399   0.00002   0.00009   0.00105   0.00137   2.84537
   R38        2.07787   0.00002   0.00014   0.00006   0.00020   2.07808
   R39        2.07800  -0.00001   0.00011  -0.00002   0.00010   2.07810
   R40        2.61951  -0.00080   0.00025   0.00026   0.00088   2.62039
   R41        2.65004   0.00116   0.00025   0.00194   0.00210   2.65214
   R42        2.66859  -0.00108   0.00120  -0.00191  -0.00039   2.66820
   R43        2.03558   0.00019   0.00038   0.00027   0.00065   2.03623
   R44        2.57848   0.00061  -0.00213   0.00086  -0.00144   2.57704
   R45        1.91888  -0.00025   0.00022  -0.00040  -0.00019   1.91869
   R46        2.54566   0.00028   0.00211   0.00055   0.00265   2.54831
   R47        2.03812   0.00005   0.00016   0.00003   0.00019   2.03831
   R48        3.73893   0.00295  -0.03156   0.03350   0.00223   3.74116
   R49        1.85016  -0.00126  -0.00004  -0.00173  -0.00177   1.84839
   R50        1.82497   0.01209  -0.00014   0.01665   0.01651   1.84148
   R51        3.92709   0.00029   0.05387   0.00463   0.05850   3.98560
    A1        1.91469   0.00021  -0.00080   0.00151   0.00071   1.91540
    A2        1.94123  -0.00013   0.00045  -0.00110  -0.00065   1.94058
    A3        1.95326   0.00001   0.00047  -0.00008   0.00039   1.95364
    A4        1.88561  -0.00003  -0.00029   0.00009  -0.00020   1.88541
    A5        1.87612  -0.00007  -0.00027  -0.00003  -0.00029   1.87582
    A6        1.89053   0.00002   0.00040  -0.00037   0.00003   1.89056
    A7        1.95857  -0.00011   0.00039   0.00277   0.00256   1.96113
    A8        1.91247  -0.00002  -0.00051  -0.00080  -0.00146   1.91101
    A9        1.91511   0.00002   0.00044  -0.00059   0.00032   1.91543
   A10        1.89688  -0.00006   0.00201  -0.00264  -0.00043   1.89645
   A11        1.92037   0.00017  -0.00140   0.00101  -0.00022   1.92015
   A12        1.85760   0.00001  -0.00098   0.00008  -0.00098   1.85662
   A13        2.30858  -0.00042   0.00231  -0.00182  -0.00050   2.30809
   A14        2.14446   0.00068  -0.00168   0.00284   0.00210   2.14656
   A15        1.82793  -0.00027  -0.00056  -0.00044  -0.00102   1.82691
   A16        1.91079   0.00033   0.00027   0.00070   0.00110   1.91189
   A17        2.23092  -0.00001   0.00130   0.00043   0.00165   2.23256
   A18        2.14146  -0.00032  -0.00155  -0.00110  -0.00274   2.13872
   A19        1.91355   0.00004   0.00132  -0.00045   0.00081   1.91436
   A20        2.18305  -0.00016  -0.00071  -0.00072  -0.00140   2.18164
   A21        2.18649   0.00013  -0.00060   0.00120   0.00063   2.18712
   A22        1.90930  -0.00041  -0.00114  -0.00020  -0.00178   1.90751
   A23        2.17096   0.00053   0.00231   0.00192   0.00444   2.17540
   A24        2.20255  -0.00011  -0.00118  -0.00140  -0.00240   2.20015
   A25        1.86307   0.00031   0.00021   0.00015   0.00066   1.86373
   A26        2.15047   0.00020   0.01219   0.00135   0.01148   2.16195
   A27        2.25418  -0.00057  -0.01350  -0.00087  -0.01276   2.24141
   A28        1.94041  -0.00013   0.00063  -0.00130  -0.00067   1.93974
   A29        1.91432   0.00024  -0.00120   0.00210   0.00089   1.91521
   A30        1.95254  -0.00003   0.00036  -0.00036   0.00001   1.95254
   A31        1.88635  -0.00004  -0.00019  -0.00001  -0.00020   1.88615
   A32        1.89112  -0.00001   0.00095  -0.00109  -0.00014   1.89099
   A33        1.87680  -0.00003  -0.00058   0.00070   0.00012   1.87692
   A34        1.96274  -0.00040   0.00092   0.00385   0.00344   1.96618
   A35        1.90726   0.00009  -0.00114   0.00018  -0.00097   1.90629
   A36        1.91765   0.00012   0.00080  -0.00158  -0.00002   1.91763
   A37        1.89321   0.00006  -0.00002  -0.00158  -0.00119   1.89202
   A38        1.92209   0.00020  -0.00034  -0.00048  -0.00041   1.92168
   A39        1.85769  -0.00005  -0.00031  -0.00064  -0.00113   1.85656
   A40        2.29735  -0.00026  -0.00200  -0.00039  -0.00386   2.29349
   A41        2.15653   0.00050   0.00262   0.00167   0.00551   2.16204
   A42        1.82688  -0.00025  -0.00069  -0.00028  -0.00083   1.82605
   A43        1.91498  -0.00006   0.00088  -0.00062   0.00031   1.91529
   A44        2.22037   0.00073  -0.00310   0.00496   0.00148   2.22186
   A45        2.14720  -0.00069   0.00183  -0.00469  -0.00324   2.14396
   A46        1.91183   0.00017   0.00101   0.00012   0.00093   1.91276
   A47        2.18330  -0.00010  -0.00047  -0.00013  -0.00049   2.18280
   A48        2.18789  -0.00007  -0.00052  -0.00002  -0.00043   2.18746
   A49        1.91062  -0.00050  -0.00087  -0.00061  -0.00208   1.90854
   A50        2.17288   0.00032   0.00170   0.00029   0.00230   2.17519
   A51        2.19936   0.00018  -0.00088   0.00050  -0.00009   2.19926
   A52        1.86043   0.00063  -0.00018   0.00120   0.00147   1.86190
   A53        2.15147  -0.00161   0.00109  -0.00586  -0.00756   2.14392
   A54        2.26699   0.00096  -0.00155   0.00642   0.00704   2.27404
   A55        1.94822  -0.00007   0.00054  -0.00075  -0.00021   1.94801
   A56        1.94697  -0.00004   0.00042  -0.00012   0.00031   1.94727
   A57        1.91572   0.00010  -0.00020   0.00056   0.00036   1.91608
   A58        1.89947   0.00000  -0.00004  -0.00058  -0.00062   1.89885
   A59        1.87534  -0.00001  -0.00039   0.00008  -0.00032   1.87502
   A60        1.87531   0.00003  -0.00039   0.00086   0.00047   1.87579
   A61        1.97134  -0.00048   0.00195   0.00227   0.00478   1.97612
   A62        1.90979   0.00016   0.00033  -0.00055  -0.00025   1.90954
   A63        1.90991   0.00006   0.00013  -0.00088  -0.00104   1.90887
   A64        1.90622   0.00019  -0.00116   0.00031  -0.00103   1.90518
   A65        1.90725   0.00017  -0.00106  -0.00057  -0.00181   1.90544
   A66        1.85576  -0.00009  -0.00032  -0.00076  -0.00101   1.85475
   A67        2.30318  -0.00091   0.00350   0.00110   0.00522   2.30840
   A68        2.15329   0.00080  -0.00362  -0.00157  -0.00576   2.14753
   A69        1.82671   0.00011   0.00012   0.00047   0.00054   1.82725
   A70        1.91335   0.00008  -0.00061  -0.00078  -0.00150   1.91185
   A71        2.23646   0.00032   0.00040   0.00323   0.00364   2.24009
   A72        2.13300  -0.00040   0.00007  -0.00205  -0.00196   2.13105
   A73        1.91281  -0.00030   0.00098  -0.00053   0.00054   1.91335
   A74        2.18588   0.00017  -0.00100   0.00013  -0.00092   2.18496
   A75        2.18449   0.00013   0.00001   0.00041   0.00038   2.18487
   A76        1.91272  -0.00075  -0.00033  -0.00123  -0.00139   1.91133
   A77        2.16310   0.00040  -0.00007   0.00063   0.00048   2.16357
   A78        2.20735   0.00034   0.00040   0.00062   0.00093   2.20828
   A79        1.85919   0.00085  -0.00016   0.00209   0.00180   1.86098
   A80        2.14395   0.00132   0.02329   0.01285   0.03700   2.18095
   A81        2.27875  -0.00217  -0.02285  -0.01429  -0.03803   2.24072
   A82        1.92421   0.00113   0.00072   0.00445   0.00266   1.92687
   A83        2.19802  -0.00133  -0.01985  -0.00526  -0.02762   2.17040
   A84        2.15800   0.00029   0.02648   0.00372   0.02770   2.18570
   A85        1.96170   0.00149   0.02278   0.02048   0.03981   2.00151
   A86        1.79313  -0.00069   0.00198  -0.00163   0.00162   1.79474
   A87        1.85063  -0.00038  -0.00462  -0.00441  -0.00858   1.84204
   A88        1.79754  -0.00054   0.00800   0.00004   0.00789   1.80543
   A89        1.79614  -0.00101  -0.01621  -0.01387  -0.02871   1.76743
   A90        2.26354   0.00147  -0.00497   0.00484  -0.00122   2.26232
    D1        3.12424  -0.00011   0.00197  -0.00098   0.00085   3.12509
    D2        1.01533   0.00005  -0.00047   0.00108   0.00072   1.01606
    D3       -1.01830   0.00004   0.00076   0.00179   0.00257  -1.01573
    D4        1.03916  -0.00013   0.00257  -0.00139   0.00105   1.04021
    D5       -1.06975   0.00004   0.00012   0.00068   0.00092  -1.06883
    D6       -3.10338   0.00003   0.00135   0.00139   0.00276  -3.10062
    D7       -1.07810  -0.00006   0.00141  -0.00007   0.00120  -1.07690
    D8        3.09618   0.00010  -0.00104   0.00199   0.00107   3.09725
    D9        1.06255   0.00009   0.00019   0.00270   0.00292   1.06546
   D10       -1.83300   0.00021  -0.00196   0.00062  -0.00064  -1.83364
   D11        1.22573   0.00011  -0.00076   0.01140   0.01106   1.23679
   D12        0.28488   0.00007  -0.00099  -0.00041  -0.00113   0.28375
   D13       -2.93958  -0.00003   0.00022   0.01038   0.01058  -2.92900
   D14        2.31252   0.00014  -0.00179  -0.00126  -0.00267   2.30985
   D15       -0.91194   0.00004  -0.00059   0.00953   0.00903  -0.90291
   D16        3.05585  -0.00030   0.00515  -0.00297   0.00134   3.05719
   D17       -0.09132   0.00005   0.00780   0.00340   0.01124  -0.08007
   D18       -0.01380  -0.00025   0.00417  -0.01247  -0.00892  -0.02272
   D19        3.12222   0.00010   0.00682  -0.00611   0.00099   3.12321
   D20       -3.07110   0.00024  -0.00285  -0.00290  -0.00513  -3.07624
   D21        0.08478   0.00006  -0.00384  -0.00449  -0.00807   0.07671
   D22        0.00712   0.00014  -0.00178   0.00524   0.00380   0.01092
   D23       -3.12018  -0.00004  -0.00278   0.00365   0.00087  -3.11932
   D24        0.01565   0.00027  -0.00509   0.01532   0.01092   0.02657
   D25       -2.95321   0.00063   0.00274   0.01198   0.01596  -2.93724
   D26       -3.12071  -0.00006  -0.00760   0.00934   0.00164  -3.11907
   D27        0.19362   0.00030   0.00023   0.00600   0.00668   0.20029
   D28        0.00249   0.00002  -0.00138   0.00423   0.00293   0.00542
   D29       -3.11110  -0.00029  -0.00083  -0.00755  -0.00889  -3.11999
   D30        3.12976   0.00019  -0.00038   0.00580   0.00585   3.13561
   D31        0.01616  -0.00011   0.00017  -0.00597  -0.00597   0.01019
   D32       -0.01094  -0.00017   0.00391  -0.01180  -0.00834  -0.01928
   D33        2.94413  -0.00045  -0.00117  -0.00788  -0.01035   2.93378
   D34        3.10202   0.00016   0.00343   0.00032   0.00383   3.10585
   D35       -0.22610  -0.00012  -0.00166   0.00423   0.00182  -0.22428
   D36        1.38122  -0.00124  -0.08055  -0.07627  -0.15765   1.22357
   D37       -2.98164  -0.00163  -0.06196  -0.06907  -0.13133  -3.11297
   D38       -0.56846  -0.00054  -0.06983  -0.06713  -0.13735  -0.70581
   D39       -1.54649  -0.00090  -0.07310  -0.08060  -0.15370  -1.70020
   D40        0.37383  -0.00130  -0.05451  -0.07340  -0.12738   0.24645
   D41        2.78701  -0.00020  -0.06237  -0.07146  -0.13341   2.65361
   D42       -1.03872   0.00011  -0.00091   0.00204   0.00130  -1.03743
   D43        1.06469  -0.00001  -0.00112   0.00268   0.00136   1.06605
   D44        3.09688   0.00005  -0.00170   0.00111  -0.00057   3.09631
   D45       -3.12396   0.00009  -0.00029   0.00152   0.00139  -3.12257
   D46       -1.02055  -0.00003  -0.00050   0.00215   0.00146  -1.01909
   D47        1.01164   0.00003  -0.00108   0.00058  -0.00048   1.01116
   D48        1.07822  -0.00002   0.00100  -0.00052   0.00065   1.07887
   D49       -3.10156  -0.00013   0.00079   0.00012   0.00072  -3.10084
   D50       -1.06936  -0.00007   0.00021  -0.00145  -0.00122  -1.07058
   D51        1.73812  -0.00035  -0.01243  -0.01042  -0.02372   1.71441
   D52       -1.31660  -0.00023  -0.01122  -0.02826  -0.03999  -1.35659
   D53       -0.37337  -0.00025  -0.01158  -0.01203  -0.02388  -0.39724
   D54        2.85510  -0.00013  -0.01037  -0.02987  -0.04015   2.81494
   D55       -2.39997  -0.00033  -0.01100  -0.01010  -0.02162  -2.42159
   D56        0.82849  -0.00022  -0.00979  -0.02793  -0.03790   0.79060
   D57       -3.05937   0.00046  -0.00575   0.00138  -0.00345  -3.06282
   D58        0.04452  -0.00012  -0.02507  -0.00905  -0.03409   0.01043
   D59        0.00742   0.00038  -0.00665   0.01682   0.01080   0.01821
   D60        3.11130  -0.00019  -0.02597   0.00639  -0.01984   3.09146
   D61        3.07158  -0.00036   0.00146   0.00634   0.00716   3.07874
   D62       -0.08895  -0.00012   0.00281   0.00472   0.00723  -0.08172
   D63       -0.00292  -0.00026   0.00250  -0.00740  -0.00523  -0.00815
   D64        3.11973  -0.00002   0.00385  -0.00902  -0.00516   3.11457
   D65       -0.00928  -0.00038   0.00845  -0.02030  -0.01257  -0.02186
   D66        3.04176  -0.00050   0.00115  -0.00136  -0.00145   3.04031
   D67       -3.11506   0.00013   0.02682  -0.01064   0.01631  -3.09875
   D68       -0.06402   0.00001   0.01952   0.00830   0.02744  -0.03658
   D69       -0.00282   0.00004   0.00275  -0.00512  -0.00247  -0.00530
   D70        3.11256   0.00033   0.00095   0.00220   0.00363   3.11619
   D71       -3.12542  -0.00020   0.00139  -0.00349  -0.00254  -3.12796
   D72       -0.01003   0.00009  -0.00040   0.00382   0.00356  -0.00647
   D73        0.00730   0.00020  -0.00676   0.01531   0.00905   0.01635
   D74       -3.03560   0.00052   0.00102  -0.00443  -0.00214  -3.03773
   D75       -3.10760  -0.00010  -0.00498   0.00786   0.00280  -3.10479
   D76        0.13270   0.00021   0.00281  -0.01188  -0.00838   0.12431
   D77       -0.91745   0.00098   0.07544   0.05379   0.13078  -0.78668
   D78       -2.83500   0.00146   0.06073   0.04757   0.10805  -2.72695
   D79        1.06589   0.00062   0.07139   0.04985   0.12124   1.18713
   D80        2.11095   0.00076   0.06642   0.07693   0.14415   2.25510
   D81        0.19340   0.00124   0.05171   0.07071   0.12143   0.31483
   D82       -2.18889   0.00040   0.06237   0.07299   0.13461  -2.05428
   D83       -1.06129   0.00006  -0.00035  -0.00148  -0.00177  -1.06306
   D84        3.09446   0.00002  -0.00042  -0.00303  -0.00352   3.09094
   D85        1.06755   0.00000  -0.00029  -0.00130  -0.00158   1.06597
   D86        1.06800  -0.00003   0.00029  -0.00284  -0.00250   1.06550
   D87       -1.05944  -0.00007   0.00022  -0.00439  -0.00425  -1.06368
   D88       -3.08635  -0.00009   0.00034  -0.00267  -0.00231  -3.08865
   D89       -3.13865   0.00005  -0.00006  -0.00147  -0.00148  -3.14013
   D90        1.01710   0.00001  -0.00013  -0.00302  -0.00323   1.01387
   D91       -1.00981  -0.00001  -0.00001  -0.00130  -0.00129  -1.01109
   D92        0.03834  -0.00008   0.00073   0.00076   0.00135   0.03969
   D93       -3.10495  -0.00010   0.00160  -0.00172  -0.00045  -3.10539
   D94        2.16778  -0.00006   0.00164   0.00181   0.00352   2.17130
   D95       -0.97551  -0.00008   0.00250  -0.00066   0.00173  -0.97378
   D96       -2.09200   0.00004   0.00001   0.00076   0.00073  -2.09126
   D97        1.04790   0.00002   0.00087  -0.00172  -0.00106   1.04684
   D98        3.13878  -0.00005  -0.00254   0.00705   0.00418  -3.14023
   D99        0.02658  -0.00013   0.00403  -0.00813  -0.00402   0.02256
   D100      -0.00135  -0.00004  -0.00328   0.00919   0.00574   0.00439
   D101      -3.11355  -0.00011   0.00329  -0.00599  -0.00246  -3.11601
   D102      -3.13977   0.00005   0.00079  -0.00303  -0.00195   3.14147
   D103      -0.00179   0.00003   0.00006  -0.00047  -0.00026  -0.00204
   D104       0.00052   0.00003   0.00146  -0.00493  -0.00332  -0.00279
   D105       3.13851   0.00001   0.00073  -0.00237  -0.00162   3.13688
   D106       0.00171   0.00003   0.00394  -0.01021  -0.00615  -0.00445
   D107       3.09374   0.00015   0.00787   0.00178   0.01071   3.10445
   D108       3.11598   0.00011  -0.00216   0.00401   0.00155   3.11753
   D109      -0.07517   0.00024   0.00177   0.01599   0.01842  -0.05676
   D110       0.00054  -0.00002   0.00097  -0.00133  -0.00044   0.00010
   D111       3.13720   0.00000  -0.00090   0.00339   0.00249   3.13969
   D112      -3.13745   0.00000   0.00171  -0.00388  -0.00213  -3.13958
   D113      -0.00078   0.00002  -0.00016   0.00084   0.00080   0.00002
   D114      -0.00135   0.00000  -0.00296   0.00695   0.00397   0.00262
   D115      -3.08813  -0.00029  -0.00951  -0.00744  -0.01666  -3.10479
   D116      -3.13786  -0.00003  -0.00103   0.00208   0.00095  -3.13691
   D117       0.05855  -0.00031  -0.00759  -0.01231  -0.01968   0.03886
   D118      -1.11749  -0.00091  -0.03350  -0.03412  -0.06666  -1.18415
   D119       0.92349   0.00026  -0.00522  -0.01236  -0.01934   0.90415
   D120       3.00579  -0.00075  -0.02448  -0.02946  -0.05433   2.95146
   D121       1.96154  -0.00062  -0.02708  -0.01818  -0.04407   1.91747
   D122      -2.28065   0.00055   0.00120   0.00358   0.00325  -2.27741
   D123      -0.19836  -0.00046  -0.01806  -0.01352  -0.03174  -0.23010
   D124      -1.57380   0.00075  -0.00243   0.01968   0.01563  -1.55817
   D125       2.64635  -0.00031  -0.01873   0.00480  -0.01258   2.63376
   D126       0.56347   0.00050  -0.00916   0.01620   0.00716   0.57064
   D127       1.47708   0.00227   0.06765   0.06444   0.13057   1.60765
   D128      -0.58596   0.00120   0.05135   0.04955   0.10236  -0.48360
   D129      -2.66883   0.00202   0.06092   0.06096   0.12210  -2.54673
         Item               Value     Threshold  Converged?
 Maximum Force            0.012092     0.000015     NO 
 RMS     Force            0.000960     0.000010     NO 
 Maximum Displacement     0.523915     0.000060     NO 
 RMS     Displacement     0.119611     0.000040     NO 
 Predicted change in Energy=-1.659161D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648139    3.075850
      2          6           0       -3.064272   -3.289203    1.695961
      3          6           0       -1.825082   -2.713543    1.071804
      4          6           0       -1.635850   -1.826095    0.027273
      5          7           0       -0.533212   -2.965686    1.563059
      6          6           0        0.377219   -2.247509    0.849253
      7          7           0       -0.264634   -1.523923   -0.092017
      8          6           0       -2.046020    4.208509    2.700644
      9          6           0       -2.190337    4.249991    1.153924
     10          6           0       -1.158890    3.411545    0.453834
     11          6           0       -1.220139    2.131285   -0.066523
     12          7           0        0.176158    3.807003    0.266729
     13          6           0        0.873028    2.797283   -0.328919
     14          7           0        0.050318    1.747683   -0.536120
     15          6           0        5.226601    0.279532    2.435484
     16          6           0        5.616087   -0.153396    1.006852
     17          6           0        4.438324   -0.249354    0.073681
     18          6           0        3.088104    0.015323    0.245887
     19          7           0        4.551961   -0.665790   -1.261740
     20          6           0        3.322774   -0.651585   -1.852171
     21          7           0        2.398996   -0.241634   -0.959397
     22          1           0       -4.301682   -3.085555    3.483140
     23          1           0       -3.535669   -1.566262    2.984537
     24          1           0       -2.583234   -2.823997    3.805200
     25          1           0       -3.906562   -3.129163    1.014554
     26          1           0       -2.958562   -4.376935    1.807617
     27          1           0       -2.382317   -1.398371   -0.621838
     28          1           0       -0.313888   -3.596385    2.327368
     29          1           0        1.441936   -2.275183    1.011199
     30          1           0       -2.144205    3.184768    3.079448
     31          1           0       -2.830506    4.818012    3.161727
     32          1           0       -1.079240    4.608082    3.031862
     33          1           0       -3.183409    3.881532    0.874329
     34          1           0       -2.135001    5.288699    0.801551
     35          1           0       -2.070555    1.467832   -0.071833
     36          1           0        0.557047    4.712903    0.520668
     37          1           0        1.913626    2.850653   -0.604162
     38          1           0        4.760201    1.272522    2.443795
     39          1           0        4.539207   -0.437815    2.901075
     40          1           0        6.121315    0.332336    3.063387
     41          1           0        6.125619   -1.127102    1.046219
     42          1           0        6.345452    0.559585    0.595766
     43          1           0        2.585357    0.380264    1.126298
     44          1           0        5.417594   -0.934876   -1.719085
     45          1           0        3.144337   -0.928842   -2.879170
     46          8           0       -0.699179   -0.113136   -2.978771
     47          1           0       -0.472299   -0.643052   -3.768988
     48          1           0       -1.510943    0.402234   -3.136966
     49         27           0        0.441961   -0.071961   -1.205540
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554803   0.000000
     3  C    2.539949   1.502182   0.000000
     4  C    3.609199   2.639242   1.383625   0.000000
     5  N    3.243074   2.555111   1.404933   2.207514   0.000000
     6  C    4.389368   3.694037   2.262045   2.214879   1.361684
     7  N    4.585953   3.761789   2.281375   1.409174   2.211355
     8  C    6.996080   7.632949   7.114544   6.612987   7.419688
     9  C    7.259705   7.609009   6.973590   6.204483   7.414813
    10  C    6.967551   7.076256   6.192124   5.276582   6.503148
    11  C    6.115601   5.990732   5.013392   3.980259   5.395046
    12  N    7.888992   7.930904   6.868088   5.922204   6.932027
    13  C    7.705135   7.526473   6.293729   5.272283   6.226468
    14  N    6.645714   6.328750   5.099517   3.991548   5.192582
    15  C    9.117418   9.056564   7.781026   7.571419   6.668434
    16  C    9.566073   9.255096   7.869535   7.506537   6.784705
    17  C    8.715454   8.255993   6.804317   6.275656   5.857719
    18  C    7.549404   7.132625   5.680514   5.074875   4.871887
    19  N    9.258894   8.581218   7.092630   6.426264   6.255238
    20  C    8.558924   7.767923   6.269108   5.431366   5.646900
    21  N    7.451167   6.796022   5.298957   4.445674   4.730866
    22  H    1.094980   2.183269   3.476561   4.542677   4.231128
    23  H    1.096238   2.202537   2.810856   3.524519   3.604683
    24  H    1.097466   2.212850   2.838740   4.020706   3.041358
    25  H    2.180180   1.095163   2.123341   2.798007   3.421561
    26  H    2.185937   1.098546   2.143145   3.380233   2.816692
    27  H    4.029714   3.067981   2.215539   1.077732   3.263349
    28  H    3.299430   2.838600   2.153964   3.189350   1.014915
    29  H    5.262463   4.669374   3.296853   3.262293   2.163921
    30  H    5.963256   6.683777   6.238794   5.889222   6.536270
    31  H    7.487147   8.241969   7.880544   7.442859   8.271593
    32  H    7.613642   8.251794   7.616055   7.122921   7.734177
    33  H    6.893738   7.218637   6.736399   5.974065   7.374436
    34  H    8.350230   8.674325   8.012799   7.174186   8.442778
    35  H    5.345540   5.171262   4.341895   3.323964   4.969143
    36  H    8.731973   8.861657   7.818592   6.914530   7.825342
    37  H    8.476214   8.232124   6.909926   5.905037   6.671856
    38  H    9.061038   9.087958   7.819017   7.506695   6.838006
    39  H    8.227790   8.209483   7.002095   6.951071   5.823216
    40  H    9.961842   9.967970   8.740081   8.605256   7.576982
    41  H    9.842241   9.463136   8.107472   7.859214   6.927304
    42  H   10.540708  10.225777   8.814625   8.349601   7.789686
    43  H    6.971918   6.760756   5.387633   4.888197   4.594738
    44  H   10.168496   9.441792   7.962981   7.320868   7.092866
    45  H    9.002227   8.065355   6.594731   5.665921   6.116085
    46  O    7.091829   6.126515   4.943372   3.584394   5.365893
    47  H    7.703984   6.601978   5.436012   4.143072   5.816276
    48  H    7.170284   6.276681   5.245998   3.872139   5.864221
    49  Co   6.293372   5.573421   4.159776   2.985651   4.121862
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349645   0.000000
     8  C    7.140022   6.620655   0.000000
     9  C    6.993045   6.212792   1.553992   0.000000
    10  C    5.877149   5.045443   2.543680   1.502332   0.000000
    11  C    4.750161   3.778119   3.557268   2.630531   1.383326
    12  N    6.085793   5.361135   3.320125   2.565863   1.404902
    13  C    5.204214   4.474732   4.437415   3.700458   2.262457
    14  N    4.241188   3.316599   4.574597   3.760097   2.282681
    15  C    5.693731   6.308279   8.270320   8.509872   7.383152
    16  C    5.644102   6.137486   8.977919   8.963911   7.675607
    17  C    4.592026   4.875428   8.295794   8.083946   6.698918
    18  C    3.582367   3.704633   7.068795   6.827802   5.441922
    19  N    4.938279   5.030331   9.110029   8.686709   7.223688
    20  C    4.303598   4.090062   8.554098   7.965955   6.473948
    21  N    3.373771   3.080834   7.277214   6.760385   5.291644
    22  H    5.434317   5.614107   7.674873   7.980805   7.827269
    23  H    4.509350   4.490730   5.970563   6.244186   6.068946
    24  H    4.223061   4.717457   7.138962   7.564717   7.220969
    25  H    4.376690   4.130972   7.755381   7.577385   7.116528
    26  H    4.071898   4.359534   8.679866   8.685697   8.107526
    27  H    3.240399   2.186563   6.526031   5.924034   5.078301
    28  H    2.117055   3.186055   8.003499   8.152524   7.303099
    29  H    1.077318   2.166531   7.553696   7.469382   6.278043
    30  H    6.390695   5.980197   1.095982   2.201015   2.813560
    31  H    8.096828   7.575665   1.095221   2.182598   3.479243
    32  H    7.340585   6.929913   1.097282   2.211203   2.843285
    33  H    7.088290   6.218684   2.176234   1.095503   2.120468
    34  H    7.944051   7.120994   2.186615   1.098245   2.144156
    35  H    4.543540   3.494618   3.898531   3.042571   2.210313
    36  H    6.970483   6.320486   3.432589   2.857170   2.154631
    37  H    5.519440   4.913657   5.333321   4.678838   3.297621
    38  H    5.843262   6.284856   7.416915   7.670662   6.600833
    39  H    4.980673   5.763256   8.061868   8.385394   7.298964
    40  H    6.674776   7.360884   9.047744   9.384968   8.324222
    41  H    5.859881   6.502952   9.898563   9.903528   8.603157
    42  H    6.600291   6.964718   9.389460   9.316133   8.029257
    43  H    3.443519   3.637674   6.211576   6.146772   4.864181
    44  H    5.807300   5.939868  10.084341   9.644565   8.176985
    45  H    4.826692   4.443357   9.190566   8.458422   6.961727
    46  O    4.513086   3.242298   7.262669   6.191898   4.941406
    47  H    4.962269   3.786710   8.238349   7.150426   5.894353
    48  H    5.145506   3.812490   6.989402   5.803322   4.698270
    49  Co   2.993221   1.961480   6.306405   5.583487   4.177447
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206521   0.000000
    13  C    2.212183   1.363803   0.000000
    14  N    1.407740   2.213866   1.349610   0.000000
    15  C    7.158875   6.530966   5.738867   6.146528   0.000000
    16  C    7.287378   6.769443   5.743466   6.080514   1.542762
    17  C    6.140464   5.887050   4.706955   4.859487   2.545430
    18  C    4.809973   4.780867   3.602258   3.583399   3.072021
    19  N    6.524516   6.441253   5.137857   5.159086   3.875338
    20  C    5.618804   5.854053   4.496248   4.265846   4.782836
    21  N    4.418835   4.778688   3.458483   3.106901   4.448841
    22  H    7.022210   8.826307   8.713047   7.645556  10.159211
    23  H    5.323767   7.073621   7.032505   6.019681   8.971388
    24  H    6.434523   8.006571   7.786878   6.832489   8.514784
    25  H    6.004823   8.083207   7.731246   6.468779   9.851544
    26  H    6.992242   8.898182   8.409237   7.215081   9.437892
    27  H    3.757326   5.867816   5.318513   3.977777   8.370079
    28  H    6.273612   7.700424   7.024502   6.073818   6.762503
    29  H    5.259760   6.256949   5.277261   4.529265   4.783184
    30  H    3.443960   3.699006   4.568457   4.466931   7.948828
    31  H    4.498153   4.294552   5.475775   5.603583   9.275894
    32  H    3.969177   3.140655   4.287796   4.710444   7.671743
    33  H    2.793385   3.414883   4.367847   4.123066   9.281158
    34  H    3.399969   2.796947   4.066122   4.370786   9.052882
    35  H    1.078613   3.260992   3.240095   2.189059   7.806868
    36  H    3.188720   1.014995   2.119255   3.188433   6.717591
    37  H    3.259912   2.166067   1.077706   2.166354   5.179374
    38  H    6.542448   5.672446   5.012280   5.593627   1.097100
    39  H    6.969718   6.632831   5.859999   6.061422   1.097212
    40  H    8.181045   7.432327   6.717754   7.198379   1.094332
    41  H    8.112671   7.768467   6.699367   6.904887   2.171845
    42  H    7.755452   6.979554   5.984126   6.505495   2.171363
    43  H    4.355536   4.276170   3.300259   3.325641   2.949625
    44  H    7.496118   7.341765   6.042735   6.115814   4.332633
    45  H    6.026940   6.413657   5.054368   4.714512   5.834513
    46  O    3.713490   5.164008   4.238407   3.160844   8.036369
    47  H    4.686625   6.042392   5.047761   4.054649   8.474910
    48  H    3.535789   5.101363   4.393712   3.318459   8.744241
    49  Co   2.985670   4.157474   3.030981   1.978032   6.022739
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505703   0.000000
    18  C    2.645418   1.386652   0.000000
    19  N    2.557621   1.403454   2.209012   0.000000
    20  C    3.698850   2.261669   2.213974   1.363712   0.000000
    21  N    3.771418   2.286081   1.411951   2.215079   1.348506
    22  H   10.634458   9.800824   8.643158  10.332286   9.618839
    23  H    9.469006   8.590221   7.340026   9.178861   8.442074
    24  H    9.065965   8.357948   7.272862   9.013476   8.462041
    25  H    9.976778   8.877819   7.707398   9.099249   8.162095
    26  H    9.591878   8.646235   7.634992   8.921968   8.168688
    27  H    8.256941   6.951628   5.716378   7.002169   5.883831
    28  H    6.983018   6.234199   5.380571   6.719120   6.274209
    29  H    4.682471   3.736477   2.922668   4.174764   3.791108
    30  H    8.698340   8.009839   6.741773   8.860663   8.302188
    31  H   10.035104   9.383502   8.160752  10.204899   9.639425
    32  H    8.461663   7.923953   6.798665   8.829449   8.419952
    33  H    9.681392   8.706095   7.394213   9.223713   8.385307
    34  H    9.473009   8.626032   7.442988   9.188501   8.492144
    35  H    7.929465   6.733158   5.368658   7.058749   6.062139
    36  H    7.036414   6.315703   5.343127   6.933012   6.485163
    37  H    5.032683   4.055074   3.184506   4.445064   3.976041
    38  H    2.197860   2.834987   3.034346   4.187052   4.921758
    39  H    2.197418   2.835463   3.059585   4.169073   4.911084
    40  H    2.172677   3.479822   4.152009   4.708062   5.741310
    41  H    1.099671   2.136173   3.342479   2.831234   4.059892
    42  H    1.099684   2.136374   3.320987   2.858056   4.073808
    43  H    3.079673   2.222141   1.077525   3.265653   3.237248
    44  H    2.842682   2.154743   3.192259   1.015328   2.118074
    45  H    4.670335   3.294759   3.265056   2.160250   1.078628
    46  O    7.467892   5.977454   4.975785   5.552305   4.211326
    47  H    7.753507   6.247826   5.406399   5.615158   4.251687
    48  H    8.262839   6.791657   5.722292   6.435522   5.111365
    49  Co   5.627868   4.199856   3.019326   4.153058   3.008850
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.527784   0.000000
    23  H    7.247725   1.773029   0.000000
    24  H    7.361562   1.767823   1.778348   0.000000
    25  H    7.210712   2.500388   2.541861   3.103551   0.000000
    26  H    7.311669   2.505796   3.101303   2.557894   1.756300
    27  H    4.930816   4.835432   3.790033   4.655260   2.827851
    28  H    5.423737   4.183211   3.864343   2.816114   3.853451
    29  H    2.989069   6.305263   5.401221   4.930480   5.416246
    30  H    6.978050   6.643390   4.951512   6.068338   6.872803
    31  H    8.362498   8.045746   6.425543   7.673038   8.302159
    32  H    7.179695   8.353432   6.645209   7.622063   8.481052
    33  H    7.178183   7.523080   5.852822   7.342639   7.049288
    34  H    7.364961   9.056133   7.329242   8.662486   8.604893
    35  H    4.866923   6.192664   4.549031   5.806377   5.067890
    36  H    5.489154   9.653985   7.889796   8.800817   9.036909
    37  H    3.150241   9.517071   7.879258   8.477374   8.500178
    38  H    4.410178  10.108946   8.784791   8.518270   9.824986
    39  H    4.418397   9.247196   8.153771   7.565743   9.062744
    40  H    5.510707  10.977114   9.842166   9.288805  10.804537
    41  H    4.323687  10.885896   9.863591   9.291692  10.230049
    42  H    4.316828  11.618323  10.385664  10.073258  10.903488
    43  H    2.184402   8.062128   6.686477   6.645159   7.380622
    44  H    3.188987  11.231780  10.133293   9.904531   9.961303
    45  H    2.171017  10.028638   8.911332   9.004303   8.349711
    46  O    3.700416   7.973054   6.761530   7.544580   5.943935
    47  H    4.037236   8.557065   7.473062   8.159712   6.391962
    48  H    4.521504   7.986157   6.741461   7.729945   5.953559
    49  Co   1.979738   7.318990   5.967514   6.467845   5.760638
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.886664   0.000000
    28  H    2.806011   4.219892   0.000000
    29  H    4.941258   4.249767   2.561405   0.000000
    30  H    7.711037   5.895878   7.063974   6.851943   0.000000
    31  H    9.295002   7.291067   8.822222   8.555229   1.773489
    32  H    9.260732   7.150176   8.270148   7.603863   1.778268
    33  H    8.314077   5.545957   8.140315   7.701798   2.535345
    34  H    9.752687   6.841352   9.197243   8.369631   3.100874
    35  H    6.203401   2.935101   5.872677   5.246018   3.589410
    36  H    9.830610   6.876979   8.547921   7.060948   4.022351
    37  H    9.043944   6.042321   7.424284   5.395004   5.490592
    38  H    9.586469   8.218719   7.033221   5.064526   7.192465
    39  H    8.539839   7.825668   5.818782   4.067018   7.604138
    40  H   10.305259   9.428043   7.575514   5.736481   8.743880
    41  H    9.677990   8.674156   7.014695   4.822469   9.545482
    42  H   10.602004   9.027187   8.038491   5.679169   9.226838
    43  H    7.336905   5.558535   5.065761   2.893451   5.835134
    44  H    9.718301   7.890335   7.503818   5.005669   9.857899
    45  H    8.432122   5.988314   6.795818   4.454859   8.966358
    46  O    6.796639   3.168582   6.358977   5.017836   7.047431
    47  H    7.156949   3.758088   6.775901   5.401697   8.021755
    48  H    7.027443   3.213618   6.876107   5.752854   6.840126
    49  Co   6.259031   3.174369   5.047208   3.281473   5.971236
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768578   0.000000
    33  H    2.496743   3.100057   0.000000
    34  H    2.505136   2.559719   1.756296   0.000000
    35  H    4.717748   4.525130   2.821280   3.919946   0.000000
    36  H    4.296714   2.999086   3.848021   2.767229   4.217326
    37  H    6.368610   5.026576   5.406331   4.930666   4.250796
    38  H    8.408611   6.750618   8.507120   8.146805   7.281879
    39  H    9.055624   7.552822   9.077624   9.041350   7.493906
    40  H   10.013294   8.374425  10.196405   9.891824   8.844529
    41  H   10.955908   9.420462  10.572321  10.462323   8.669544
    42  H   10.436310   8.800622  10.095154   9.712103   8.491159
    43  H    7.291649   5.910574   6.752854   6.817622   4.929081
    44  H   11.178067   9.772652  10.193176  10.105848   8.034850
    45  H   10.257559   9.134354   8.790269   8.948571   6.389075
    46  O    8.158706   7.652585   6.080720   6.747758   3.581958
    47  H    9.133410   8.613614   7.027260   7.670728   4.547440
    48  H    7.804734   7.478634   5.567150   6.307052   3.292978
    49  Co   7.327612   6.494030   5.753197   6.277405   3.157371
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563888   0.000000
    38  H    5.762043   4.459095   0.000000
    39  H    6.932087   5.476713   1.784152   0.000000
    40  H    7.524352   6.123519   1.766487   1.767073   0.000000
    41  H    8.086461   6.023884   3.094476   2.536200   2.489767
    42  H    7.124698   5.131268   2.537028   3.093829   2.488178
    43  H    4.822093   3.090071   2.694785   2.763443   4.032073
    44  H    7.780669   5.277412   4.757556   4.729113   4.997307
    45  H    7.076882   4.579836   5.982556   5.966406   6.765127
    46  O    6.092194   4.609725   7.818510   7.881541   9.122788
    47  H    6.938801   5.283440   8.345487   8.345481   9.545076
    48  H    6.019696   4.912996   8.439759   8.588826   9.833647
    49  Co   5.088021   3.327030   5.811409   5.812534   7.116337
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759587   0.000000
    43  H    3.848639   3.801570   0.000000
    44  H    2.860971   2.907382   4.224614   0.000000
    45  H    4.933156   4.953558   4.250881   2.552162   0.000000
    46  O    7.987900   7.928222   5.280456   6.298967   3.930384
    47  H    8.182484   8.184079   5.861763   6.243245   3.735440
    48  H    8.840531   8.699483   5.912324   7.197421   4.848696
    49  Co   6.203846   6.204415   3.199394   5.075950   3.292130
                   46         47         48         49
    46  O    0.000000
    47  H    0.978125   0.000000
    48  H    0.974470   1.603389   0.000000
    49  Co   2.109086   2.780878   2.787311   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.368118   -2.881574    1.935209
      2          6           0       -3.768545   -3.475794    0.629518
      3          6           0       -2.433139   -2.877570    0.289858
      4          6           0       -2.042707   -1.955515   -0.665021
      5          7           0       -1.266263   -3.143741    1.025652
      6          6           0       -0.235669   -2.400652    0.535877
      7          7           0       -0.678525   -1.647216   -0.492594
      8          6           0       -3.039514    3.986024    2.061897
      9          6           0       -2.866245    4.078739    0.520380
     10          6           0       -1.706824    3.265818    0.018481
     11          6           0       -1.650035    2.003492   -0.544455
     12          7           0       -0.365032    3.669549    0.120192
     13          6           0        0.447014    2.681405   -0.353212
     14          7           0       -0.307387    1.637893   -0.757448
     15          6           0        4.167676    0.080388    3.157626
     16          6           0        4.843510   -0.304070    1.825126
     17          6           0        3.881260   -0.370900    0.668947
     18          6           0        2.522074   -0.114392    0.570858
     19          7           0        4.267916   -0.742446   -0.628023
     20          6           0        3.184610   -0.710674   -1.455759
     21          7           0        2.094987   -0.332243   -0.757202
     22          1           0       -5.345575   -3.333863    2.132680
     23          1           0       -4.506949   -1.797514    1.849891
     24          1           0       -3.730962   -3.080262    2.806407
     25          1           0       -4.455781   -3.294581   -0.203699
     26          1           0       -3.678601   -4.566459    0.725230
     27          1           0       -2.644966   -1.507681   -1.438478
     28          1           0       -1.201827   -3.799166    1.797868
     29          1           0        0.773970   -2.431898    0.910399
     30          1           0       -3.204117    2.950073    2.379526
     31          1           0       -3.906561    4.578506    2.372869
     32          1           0       -2.163827    4.375985    2.595873
     33          1           0       -3.778445    3.718111    0.032563
     34          1           0       -2.749098    5.128696    0.220364
     35          1           0       -2.475925    1.339143   -0.744334
     36          1           0       -0.051485    4.567136    0.475498
     37          1           0        1.521366    2.745674   -0.408775
     38          1           0        3.700985    1.071759    3.102748
     39          1           0        3.405968   -0.653229    3.449997
     40          1           0        4.915332    0.113772    3.956036
     41          1           0        5.342558   -1.277682    1.936066
     42          1           0        5.635248    0.423438    1.594499
     43          1           0        1.847545    0.220179    1.341658
     44          1           0        5.210773   -0.994688   -0.907822
     45          1           0        3.221352   -0.953884   -2.505968
     46          8           0       -0.528130   -0.141830   -3.360292
     47          1           0       -0.140650   -0.644755   -4.104371
     48          1           0       -1.295005    0.377145   -3.663871
     49         27           0        0.227695   -0.157786   -1.391353
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2013379      0.1621473      0.1237158
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2171.1704182029 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13205 LenP2D=   52053.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.60D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.003979   -0.003433   -0.000751 Ang=  -0.61 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5975 S= 0.8592
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  2.12D-02 DF= -7.77D-06 DXR=  6.59D-02 DFR=  4.36D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.30D-02 DF= -1.06D-06 DXR=  6.10D-02 DFR=  3.73D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.01D-04 Max=3.88D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.87D-05 Max=1.69D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.34D-05 Max=5.24D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.18D-05 Max=6.17D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.51D-06 Max=3.78D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=8.61D-06 Max=4.58D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.81D-06 Max=2.03D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.61D-06 Max=3.14D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.59D-06 Max=2.43D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.26D-06 Max=1.26D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.31D-06 Max=8.90D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.10D-06 Max=1.00D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.28D-06 Max=6.68D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=8.79D-07 Max=4.22D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.88D-07 Max=5.46D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.28D-07 Max=2.47D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.79D-07 Max=1.82D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.66D-07 Max=7.83D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.90D-07 Max=7.88D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.34D-07 Max=7.07D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.48D-07 Max=5.97D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.10D-07 Max=4.26D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=9.15D-08 Max=4.09D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.77D-08 Max=2.51D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.91D-08 Max=1.67D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.21D-08 Max=8.97D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.38D-08 Max=5.17D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.12D-08 Max=4.14D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.79D-09 Max=2.04D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=2.50D-09 Max=9.85D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -3.28D-03 DF= -2.86D-09 DXR=  3.29D-03 DFR=  1.08D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.69D-06 Max=4.55D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=8.10D-06 Max=4.60D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.88D-06 Max=1.51D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.07D-06 Max=8.01D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.96D-06 Max=7.08D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.42D-06 Max=4.78D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=9.87D-07 Max=2.85D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.62D-07 Max=4.21D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.65D-07 Max=2.99D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.94D-07 Max=2.27D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.99D-07 Max=1.69D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.73D-07 Max=1.18D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.83D-07 Max=1.19D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.48D-07 Max=4.71D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.27D-08 Max=3.43D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.88D-08 Max=2.20D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.10D-08 Max=1.36D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.17D-08 Max=1.99D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.58D-08 Max=8.81D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.60D-08 Max=1.17D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.26D-08 Max=5.64D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=9.10D-09 Max=4.22D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.34D-09 Max=2.35D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.26D-09 Max=1.12D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.70D-09 Max=7.19D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     0 RMS=1.12D-09 Max=4.24D-08 NDo=     1
 Linear equations converged to 4.904D-09 4.904D-08 after    25 iterations.
     Minimum is close to point  2 DX=  3.78D-03 DF= -8.19D-12 DXR=  3.77D-03 DFR=  1.39D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.34D-08 Max=1.22D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.07D-08 Max=8.33D-07 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.05D-08 Max=8.05D-07 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.61D-08 Max=8.77D-07 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.28D-08 Max=5.81D-07 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.04D-08 Max=5.10D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=9.02D-09 Max=3.40D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.15D-09 Max=3.93D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.69D-09 Max=3.11D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.87D-09 Max=1.09D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.38D-09 Max=1.45D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.10D-09 Max=1.41D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.87D-09 Max=1.30D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.04D-09 Max=9.61D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.54D-09 Max=6.21D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.87D-10 Max=4.38D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.80D-10 Max=2.44D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.96D-10 Max=2.60D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=5.26D-10 Max=1.90D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.65D-10 Max=1.17D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.37D-10 Max=8.16D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.40D-10 Max=5.69D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=9.34D-11 Max=4.85D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.54D-11 Max=5.22D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.63D-11 Max=1.47D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.89D-11 Max=1.06D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.79D-11 Max=8.80D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.38D-11 Max=5.51D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.06D-11 Max=3.52D-10 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.35D-12 Max=8.88D-11 NDo=     1
 Linear equations converged to 2.892D-11 2.892D-10 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.52660465     a.u. after   12 cycles
            Convg  =    0.1465D-07                   110 Fock formations.
              S**2 =  1.5893                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5893 S= 0.8562
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.5893,   after     0.7563
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13205 LenP2D=   52053.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000071900    0.000094204    0.000377200
      3        6           0.000152924   -0.000908018   -0.000289453
      4        6          -0.000249284    0.001967361    0.001271568
      5        7           0.000099512   -0.000455641    0.000462119
      6        6          -0.000009223    0.000307097   -0.000885762
      7        7           0.000196564   -0.004330758    0.000296327
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000094159    0.000035332    0.000403305
     10        6           0.000497520    0.000951823   -0.000984655
     11        6          -0.000655521   -0.001716914    0.002824345
     12        7          -0.000852138    0.000751144   -0.000019604
     13        6          -0.000556387   -0.001347128   -0.000831887
     14        7           0.001161636    0.003761809   -0.000705157
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003443    0.000095903   -0.000228870
     17        6          -0.000343419    0.000466225    0.000271694
     18        6           0.000031335    0.000046468   -0.000734814
     19        7           0.000727977   -0.000264170   -0.000243139
     20        6          -0.001128437   -0.000364158   -0.000852460
     21        7           0.003312664    0.001292462    0.003234693
     22        1          -0.000017211   -0.000000075   -0.000000638
     23        1           0.000067460    0.000005305   -0.000022113
     24        1           0.000027067    0.000049151   -0.000043725
     25        1           0.000095764    0.000126132   -0.000191409
     26        1          -0.000024869    0.000010812    0.000151684
     27        1          -0.000084766   -0.000069821   -0.000269053
     28        1          -0.000076787    0.000042701   -0.000160342
     29        1           0.000070735    0.000390686    0.000252831
     30        1           0.000076418   -0.000157770    0.000024819
     31        1           0.000007657   -0.000079625   -0.000005416
     32        1           0.000037920   -0.000146651   -0.000081705
     33        1          -0.000018134    0.000023016   -0.000211921
     34        1           0.000135196    0.000116489    0.000221430
     35        1           0.000250225   -0.000199574   -0.000686795
     36        1          -0.000058772   -0.000150086   -0.000066276
     37        1           0.000195218   -0.000045013    0.000449453
     38        1          -0.000065337   -0.000030926   -0.000054893
     39        1          -0.000058638    0.000102769   -0.000088315
     40        1           0.000056635   -0.000002167   -0.000030159
     41        1          -0.000009468   -0.000024126    0.000033710
     42        1           0.000025528    0.000047871    0.000019238
     43        1          -0.000265829   -0.000532171    0.000043638
     44        1          -0.000111118    0.000045482    0.000100826
     45        1          -0.000040343   -0.000188385    0.000063105
     46        8           0.003567211   -0.002498619    0.002205696
     47        1          -0.000783925   -0.001174352    0.001138123
     48        1          -0.001141704    0.004057004   -0.000272823
     49       27          -0.003661936   -0.000320633   -0.005739697
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005739697 RMS     0.001109177

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003477655 RMS     0.000518857
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -1.98D-03 DEPred=-1.66D-03 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 5.41D-01 DXNew= 2.2458D+00 1.6240D+00
 Trust test= 1.19D+00 RLast= 5.41D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00486   0.00719
     Eigenvalues ---    0.00756   0.00863   0.00986   0.01158   0.01375
     Eigenvalues ---    0.01431   0.01448   0.01582   0.01665   0.01786
     Eigenvalues ---    0.01843   0.01864   0.01874   0.01900   0.01931
     Eigenvalues ---    0.01943   0.02059   0.02128   0.02136   0.02186
     Eigenvalues ---    0.02266   0.02284   0.02290   0.02453   0.03294
     Eigenvalues ---    0.03884   0.03913   0.04059   0.04554   0.05073
     Eigenvalues ---    0.05292   0.05316   0.05328   0.05360   0.05401
     Eigenvalues ---    0.05455   0.05560   0.05564   0.05571   0.07189
     Eigenvalues ---    0.09386   0.09414   0.09437   0.09507   0.11315
     Eigenvalues ---    0.11501   0.11803   0.12723   0.12844   0.12927
     Eigenvalues ---    0.12995   0.15333   0.15956   0.15994   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16006   0.16019
     Eigenvalues ---    0.16203   0.16750   0.19282   0.21009   0.22114
     Eigenvalues ---    0.22681   0.22728   0.22772   0.23052   0.23280
     Eigenvalues ---    0.23522   0.23713   0.24133   0.24762   0.24844
     Eigenvalues ---    0.24934   0.27372   0.27429   0.28015   0.31806
     Eigenvalues ---    0.31999   0.32136   0.33710   0.33717   0.33760
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34095   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34255   0.34391   0.35714   0.35998   0.36195
     Eigenvalues ---    0.36317   0.36343   0.36361   0.39347   0.39526
     Eigenvalues ---    0.40179   0.42768   0.42841   0.43062   0.45210
     Eigenvalues ---    0.45406   0.45425   0.45490   0.45576   0.45616
     Eigenvalues ---    0.47563   0.49460   0.49606   0.49810   0.53211
     Eigenvalues ---    0.54288   0.54468   0.549661000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-2.44364074D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44786   -0.44786
 Iteration  1 RMS(Cart)=  0.07350237 RMS(Int)=  0.00168762
 Iteration  2 RMS(Cart)=  0.00280275 RMS(Int)=  0.00030106
 Iteration  3 RMS(Cart)=  0.00000602 RMS(Int)=  0.00030105
 New curvilinear step failed, DQL= 1.84D-05 SP=-1.10D-04.
 ITry= 1 IFail=1 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07131580 RMS(Int)=  0.00156180
 Iteration  2 RMS(Cart)=  0.00260717 RMS(Int)=  0.00029911
 Iteration  3 RMS(Cart)=  0.00000398 RMS(Int)=  0.00029911
 New curvilinear step failed, DQL= 2.77D-05 SP=-4.18D-05.
 ITry= 2 IFail=1 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06915705 RMS(Int)=  0.00144316
 Iteration  2 RMS(Cart)=  0.00242326 RMS(Int)=  0.00029727
 Iteration  3 RMS(Cart)=  0.00000242 RMS(Int)=  0.00029727
 New curvilinear step failed, DQL= 3.61D-05 SP=-2.42D-05.
 ITry= 3 IFail=1 DXMaxC= 3.10D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06703044 RMS(Int)=  0.00133169
 Iteration  2 RMS(Cart)=  0.00224646 RMS(Int)=  0.00029546
 Iteration  3 RMS(Cart)=  0.00000128 RMS(Int)=  0.00029546
 Iteration  4 RMS(Cart)=  0.00000575 RMS(Int)=  0.00029547
 New curvilinear step failed, DQL= 8.06D-09 SP=-2.25D-01.
 ITry= 4 IFail=1 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06493741 RMS(Int)=  0.00122741
 Iteration  2 RMS(Cart)=  0.00208126 RMS(Int)=  0.00029363
 Iteration  3 RMS(Cart)=  0.00000048 RMS(Int)=  0.00029363
 ITry= 5 IFail=0 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00019   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00426  -0.00001  -0.00001   0.00000   0.00000  -5.00426
    Z1        5.81251   0.00034   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00032   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95293  -0.00024   0.00001   0.00000   0.00000   7.95293
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00009   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00004   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00025   0.00000   0.00000   0.00000   4.60240
    R1        2.93815  -0.00031   0.00002  -0.00151  -0.00058   2.93757
    R2        2.06921   0.00001   0.00004   0.00002   0.00005   2.06926
    R3        2.07159   0.00000   0.00013  -0.00002  -0.00020   2.07139
    R4        2.07391  -0.00002  -0.00002  -0.00009   0.00012   2.07403
    R5        2.83871  -0.00004   0.00038  -0.00051   0.00008   2.83879
    R6        2.06956   0.00006  -0.00007   0.00027   0.00011   2.06966
    R7        2.07595   0.00000   0.00008  -0.00003   0.00007   2.07602
    R8        2.61467   0.00005  -0.00088   0.00050  -0.00092   2.61375
    R9        2.65494   0.00031   0.00148   0.00063   0.00206   2.65700
   R10        2.66295  -0.00027  -0.00033  -0.00111  -0.00116   2.66179
   R11        2.03662   0.00019   0.00037   0.00054   0.00071   2.03733
   R12        2.57321   0.00061  -0.00005   0.00107   0.00085   2.57406
   R13        1.91791  -0.00016  -0.00013  -0.00023  -0.00026   1.91765
   R14        2.55046  -0.00048   0.00099  -0.00071   0.00056   2.55102
   R15        2.03584   0.00010   0.00054   0.00005   0.00058   2.03641
   R16        3.70666   0.00240   0.00356   0.01538   0.01261   3.71926
   R17        2.93662  -0.00014  -0.00008  -0.00069  -0.00044   2.93617
   R18        2.07111   0.00015   0.00034   0.00036   0.00015   2.07126
   R19        2.06967  -0.00005  -0.00009  -0.00014   0.00004   2.06971
   R20        2.07356  -0.00004  -0.00016  -0.00015  -0.00008   2.07348
   R21        2.83900   0.00015   0.00033   0.00076   0.00059   2.83958
   R22        2.07020   0.00006   0.00006   0.00022   0.00019   2.07039
   R23        2.07538   0.00005  -0.00002   0.00016   0.00007   2.07546
   R24        2.61411   0.00050  -0.00034   0.00171   0.00019   2.61430
   R25        2.65488  -0.00036   0.00052  -0.00109   0.00005   2.65493
   R26        2.66024   0.00039  -0.00056   0.00102  -0.00025   2.65999
   R27        2.03828  -0.00007   0.00011  -0.00033  -0.00008   2.03821
   R28        2.57721   0.00083   0.00046   0.00182   0.00177   2.57898
   R29        1.91806  -0.00017  -0.00012  -0.00026  -0.00027   1.91779
   R30        2.55039  -0.00113   0.00013  -0.00215  -0.00118   2.54921
   R31        2.03657   0.00007   0.00030   0.00010   0.00036   2.03693
   R32        3.73794   0.00197   0.00084   0.01420   0.00899   3.74692
   R33        2.91540   0.00012  -0.00014   0.00001  -0.00018   2.91522
   R34        2.07322   0.00000  -0.00004   0.00002  -0.00006   2.07316
   R35        2.07343  -0.00007  -0.00024  -0.00015  -0.00015   2.07328
   R36        2.06799   0.00003   0.00014   0.00003   0.00002   2.06801
   R37        2.84537  -0.00016   0.00062  -0.00064   0.00036   2.84573
   R38        2.07808   0.00002   0.00009   0.00009   0.00015   2.07822
   R39        2.07810   0.00004   0.00004   0.00021   0.00017   2.07827
   R40        2.62039  -0.00039   0.00040  -0.00046   0.00033   2.62072
   R41        2.65214   0.00052   0.00094   0.00093   0.00145   2.65359
   R42        2.66820  -0.00115  -0.00017  -0.00317  -0.00190   2.66630
   R43        2.03623  -0.00002   0.00029  -0.00026   0.00014   2.03637
   R44        2.57704   0.00059  -0.00065   0.00134   0.00007   2.57711
   R45        1.91869  -0.00015  -0.00008  -0.00029  -0.00026   1.91843
   R46        2.54831   0.00001   0.00119   0.00008   0.00123   2.54954
   R47        2.03831   0.00000   0.00009  -0.00008   0.00004   2.03835
   R48        3.74116   0.00219   0.00100   0.01670   0.01117   3.75234
   R49        1.84839  -0.00047  -0.00079  -0.00060  -0.00115   1.84724
   R50        1.84148   0.00314   0.00739   0.00045   0.00768   1.84916
   R51        3.98560  -0.00348   0.02620  -0.02151   0.01330   3.99890
    A1        1.91540   0.00003   0.00032   0.00007   0.00027   1.91567
    A2        1.94058  -0.00005  -0.00029  -0.00039  -0.00044   1.94015
    A3        1.95364  -0.00003   0.00017  -0.00028  -0.00019   1.95345
    A4        1.88541   0.00003  -0.00009   0.00049   0.00042   1.88584
    A5        1.87582   0.00003  -0.00013   0.00070   0.00018   1.87600
    A6        1.89056  -0.00001   0.00001  -0.00053  -0.00020   1.89035
    A7        1.96113   0.00000   0.00115  -0.00010   0.00096   1.96209
    A8        1.91101  -0.00002  -0.00065  -0.00136  -0.00167   1.90934
    A9        1.91543   0.00003   0.00014   0.00187   0.00153   1.91696
   A10        1.89645  -0.00019  -0.00019  -0.00389  -0.00249   1.89396
   A11        1.92015   0.00013  -0.00010   0.00233   0.00132   1.92148
   A12        1.85662   0.00006  -0.00044   0.00114   0.00023   1.85685
   A13        2.30809  -0.00081  -0.00022  -0.00466  -0.00352   2.30456
   A14        2.14656   0.00078   0.00094   0.00277   0.00314   2.14971
   A15        1.82691   0.00002  -0.00046   0.00113   0.00016   1.82707
   A16        1.91189  -0.00003   0.00049  -0.00027   0.00044   1.91233
   A17        2.23256   0.00005   0.00074   0.00041   0.00090   2.23346
   A18        2.13872  -0.00002  -0.00123  -0.00004  -0.00134   2.13738
   A19        1.91436  -0.00026   0.00036  -0.00168  -0.00067   1.91369
   A20        2.18164   0.00008  -0.00063   0.00069  -0.00020   2.18144
   A21        2.18712   0.00018   0.00028   0.00100   0.00089   2.18801
   A22        1.90751  -0.00006  -0.00080   0.00093  -0.00046   1.90705
   A23        2.17540   0.00011   0.00199  -0.00025   0.00193   2.17733
   A24        2.20015  -0.00005  -0.00108  -0.00066  -0.00139   2.19876
   A25        1.86373   0.00034   0.00029   0.00073   0.00081   1.86454
   A26        2.16195  -0.00084   0.00514  -0.00529   0.00088   2.16283
   A27        2.24141   0.00044  -0.00572   0.00034  -0.00467   2.23674
   A28        1.93974  -0.00005  -0.00030  -0.00056  -0.00043   1.93930
   A29        1.91521   0.00008   0.00040   0.00072   0.00070   1.91592
   A30        1.95254  -0.00010   0.00000  -0.00093  -0.00067   1.95188
   A31        1.88615   0.00001  -0.00009   0.00042   0.00029   1.88644
   A32        1.89099  -0.00002  -0.00006  -0.00106  -0.00054   1.89044
   A33        1.87692   0.00008   0.00005   0.00151   0.00070   1.87762
   A34        1.96618  -0.00007   0.00154   0.00092   0.00154   1.96772
   A35        1.90629   0.00002  -0.00044  -0.00041  -0.00078   1.90551
   A36        1.91763  -0.00001  -0.00001  -0.00027   0.00026   1.91788
   A37        1.89202  -0.00006  -0.00053  -0.00154  -0.00131   1.89071
   A38        1.92168   0.00010  -0.00018   0.00082   0.00045   1.92213
   A39        1.85656   0.00002  -0.00051   0.00044  -0.00030   1.85626
   A40        2.29349  -0.00007  -0.00173  -0.00108  -0.00302   2.29047
   A41        2.16204   0.00012   0.00247  -0.00004   0.00304   2.16508
   A42        1.82605  -0.00006  -0.00037   0.00050  -0.00007   1.82598
   A43        1.91529  -0.00030   0.00014  -0.00079  -0.00031   1.91498
   A44        2.22186   0.00076   0.00066   0.00559   0.00388   2.22573
   A45        2.14396  -0.00043  -0.00145  -0.00235  -0.00299   2.14097
   A46        1.91276   0.00006   0.00041  -0.00012   0.00025   1.91301
   A47        2.18280  -0.00002  -0.00022   0.00022  -0.00004   2.18277
   A48        2.18746  -0.00005  -0.00019  -0.00009  -0.00020   2.18726
   A49        1.90854  -0.00010  -0.00093   0.00027  -0.00105   1.90749
   A50        2.17519  -0.00009   0.00103  -0.00153   0.00025   2.17544
   A51        2.19926   0.00018  -0.00004   0.00114   0.00078   2.20004
   A52        1.86190   0.00040   0.00066   0.00105   0.00142   1.86332
   A53        2.14392  -0.00169  -0.00338  -0.00885  -0.00992   2.13399
   A54        2.27404   0.00128   0.00315   0.00673   0.00824   2.28228
   A55        1.94801  -0.00007  -0.00009  -0.00069  -0.00048   1.94753
   A56        1.94727   0.00000   0.00014   0.00010   0.00011   1.94738
   A57        1.91608  -0.00004   0.00016  -0.00039   0.00002   1.91609
   A58        1.89885  -0.00002  -0.00028  -0.00075  -0.00083   1.89802
   A59        1.87502   0.00007  -0.00014   0.00075   0.00042   1.87544
   A60        1.87579   0.00007   0.00021   0.00108   0.00083   1.87662
   A61        1.97612  -0.00035   0.00214  -0.00120   0.00178   1.97791
   A62        1.90954   0.00009  -0.00011  -0.00025  -0.00028   1.90926
   A63        1.90887   0.00005  -0.00046   0.00042  -0.00042   1.90845
   A64        1.90518   0.00010  -0.00046  -0.00030  -0.00074   1.90444
   A65        1.90544   0.00014  -0.00081   0.00078  -0.00044   1.90501
   A66        1.85475  -0.00003  -0.00045   0.00067  -0.00001   1.85473
   A67        2.30840  -0.00040   0.00234  -0.00026   0.00253   2.31093
   A68        2.14753   0.00030  -0.00258  -0.00030  -0.00308   2.14446
   A69        1.82725   0.00010   0.00024   0.00058   0.00055   1.82780
   A70        1.91185   0.00006  -0.00067  -0.00031  -0.00092   1.91093
   A71        2.24009   0.00019   0.00163   0.00164   0.00263   2.24272
   A72        2.13105  -0.00025  -0.00088  -0.00133  -0.00165   2.12939
   A73        1.91335  -0.00032   0.00024  -0.00088  -0.00024   1.91311
   A74        2.18496   0.00012  -0.00041  -0.00008  -0.00048   2.18448
   A75        2.18487   0.00020   0.00017   0.00097   0.00073   2.18559
   A76        1.91133  -0.00048  -0.00062  -0.00122  -0.00127   1.91006
   A77        2.16357   0.00025   0.00021   0.00062   0.00054   2.16411
   A78        2.20828   0.00023   0.00041   0.00060   0.00073   2.20901
   A79        1.86098   0.00064   0.00081   0.00193   0.00188   1.86286
   A80        2.18095   0.00021   0.01657   0.00386   0.01934   2.20029
   A81        2.24072  -0.00085  -0.01703  -0.00590  -0.02103   2.21968
   A82        1.92687   0.00097   0.00119   0.00578   0.00348   1.93035
   A83        2.17040   0.00041  -0.01237   0.00356  -0.01141   2.15899
   A84        2.18570  -0.00139   0.01241  -0.00967   0.00542   2.19113
   A85        2.00151   0.00095   0.01783   0.00888   0.02175   2.02325
   A86        1.79474  -0.00065   0.00072  -0.00393  -0.00104   1.79370
   A87        1.84204  -0.00027  -0.00384  -0.00175  -0.00470   1.83734
   A88        1.80543  -0.00047   0.00353  -0.00298   0.00169   1.80713
   A89        1.76743  -0.00072  -0.01286  -0.00871  -0.01744   1.74999
   A90        2.26232   0.00140  -0.00055   0.01069   0.00534   2.26766
    D1        3.12509  -0.00015   0.00038  -0.00483  -0.00242   3.12267
    D2        1.01606   0.00010   0.00032   0.00110   0.00125   1.01730
    D3       -1.01573   0.00003   0.00115  -0.00056   0.00105  -1.01468
    D4        1.04021  -0.00018   0.00047  -0.00523  -0.00285   1.03736
    D5       -1.06883   0.00008   0.00041   0.00070   0.00082  -1.06801
    D6       -3.10062   0.00001   0.00124  -0.00096   0.00062  -3.09999
    D7       -1.07690  -0.00011   0.00054  -0.00408  -0.00215  -1.07905
    D8        3.09725   0.00014   0.00048   0.00185   0.00153   3.09877
    D9        1.06546   0.00007   0.00131   0.00019   0.00133   1.06679
   D10       -1.83364   0.00037  -0.00029   0.03739   0.02256  -1.81108
   D11        1.23679   0.00017   0.00495   0.02109   0.01794   1.25473
   D12        0.28375   0.00021  -0.00051   0.03294   0.01937   0.30312
   D13       -2.92900   0.00002   0.00474   0.01663   0.01475  -2.91426
   D14        2.30985   0.00024  -0.00120   0.03337   0.01896   2.32881
   D15       -0.90291   0.00005   0.00405   0.01707   0.01434  -0.88857
   D16        3.05719   0.00013   0.00060   0.01060   0.00672   3.06391
   D17       -0.08007  -0.00017   0.00504  -0.01370  -0.00316  -0.08323
   D18       -0.02272   0.00026  -0.00399   0.02464   0.01060  -0.01212
   D19        3.12321  -0.00004   0.00044   0.00034   0.00071   3.12392
   D20       -3.07624   0.00010  -0.00230   0.00223  -0.00077  -3.07701
   D21        0.07671   0.00003  -0.00361   0.00117  -0.00283   0.07389
   D22        0.01092  -0.00009   0.00170  -0.01048  -0.00449   0.00643
   D23       -3.11932  -0.00016   0.00039  -0.01155  -0.00655  -3.12586
   D24        0.02657  -0.00034   0.00489  -0.03019  -0.01299   0.01358
   D25       -2.93724  -0.00008   0.00715  -0.00730   0.00315  -2.93410
   D26       -3.11907  -0.00006   0.00073  -0.00744  -0.00375  -3.12282
   D27        0.20029   0.00020   0.00299   0.01544   0.01238   0.21268
   D28        0.00542  -0.00013   0.00131  -0.00816  -0.00354   0.00188
   D29       -3.11999  -0.00024  -0.00398  -0.00931  -0.00976  -3.12975
   D30        3.13561  -0.00006   0.00262  -0.00709  -0.00148   3.13413
   D31        0.01019  -0.00017  -0.00267  -0.00825  -0.00770   0.00250
   D32       -0.01928   0.00028  -0.00373   0.02311   0.00997  -0.00931
   D33        2.93378  -0.00017  -0.00463  -0.00192  -0.00628   2.92750
   D34        3.10585   0.00040   0.00171   0.02429   0.01632   3.12217
   D35       -0.22428  -0.00005   0.00081  -0.00074   0.00007  -0.22421
   D36        1.22357  -0.00047  -0.07061  -0.04519  -0.09794   1.12562
   D37       -3.11297  -0.00100  -0.05882  -0.04722  -0.08711   3.08310
   D38       -0.70581   0.00010  -0.06151  -0.03790  -0.08432  -0.79013
   D39       -1.70020  -0.00010  -0.06884  -0.01699  -0.07900  -1.77920
   D40        0.24645  -0.00062  -0.05705  -0.01902  -0.06817   0.17828
   D41        2.65361   0.00048  -0.05975  -0.00970  -0.06538   2.58823
   D42       -1.03743   0.00011   0.00058   0.00133   0.00148  -1.03595
   D43        1.06605   0.00001   0.00061  -0.00031   0.00029   1.06634
   D44        3.09631   0.00004  -0.00026  -0.00017  -0.00038   3.09593
   D45       -3.12257   0.00008   0.00062   0.00069   0.00093  -3.12164
   D46       -1.01909  -0.00003   0.00065  -0.00094  -0.00026  -1.01935
   D47        1.01116   0.00001  -0.00021  -0.00081  -0.00092   1.01024
   D48        1.07887  -0.00001   0.00029  -0.00108   0.00001   1.07888
   D49       -3.10084  -0.00012   0.00032  -0.00271  -0.00118  -3.10201
   D50       -1.07058  -0.00009  -0.00055  -0.00258  -0.00184  -1.07243
   D51        1.71441  -0.00036  -0.01062  -0.04470  -0.03791   1.67649
   D52       -1.35659  -0.00018  -0.01791  -0.03103  -0.03689  -1.39348
   D53       -0.39724  -0.00031  -0.01069  -0.04371  -0.03702  -0.43426
   D54        2.81494  -0.00012  -0.01798  -0.03004  -0.03599   2.77895
   D55       -2.42159  -0.00035  -0.00968  -0.04380  -0.03616  -2.45775
   D56        0.79060  -0.00017  -0.01697  -0.03014  -0.03513   0.75547
   D57       -3.06282  -0.00016  -0.00154  -0.02075  -0.01368  -3.07650
   D58        0.01043   0.00033  -0.01527   0.01934  -0.00365   0.00678
   D59        0.01821  -0.00031   0.00484  -0.03248  -0.01443   0.00378
   D60        3.09146   0.00018  -0.00889   0.00761  -0.00440   3.08706
   D61        3.07874  -0.00008   0.00321   0.00273   0.00464   3.08338
   D62       -0.08172   0.00002   0.00324   0.00361   0.00530  -0.07642
   D63       -0.00815   0.00006  -0.00234   0.01337   0.00558  -0.00257
   D64        3.11457   0.00017  -0.00231   0.01425   0.00624   3.12081
   D65       -0.02186   0.00044  -0.00563   0.04012   0.01819  -0.00367
   D66        3.04031   0.00032  -0.00065   0.02777   0.01562   3.05593
   D67       -3.09875  -0.00008   0.00731   0.00180   0.00842  -3.09033
   D68       -0.03658  -0.00020   0.01229  -0.01055   0.00585  -0.03073
   D69       -0.00530   0.00022  -0.00111   0.01138   0.00567   0.00037
   D70        3.11619   0.00021   0.00162   0.00478   0.00466   3.12085
   D71       -3.12796   0.00011  -0.00114   0.01050   0.00500  -3.12295
   D72       -0.00647   0.00011   0.00159   0.00389   0.00399  -0.00248
   D73        0.01635  -0.00040   0.00405  -0.03101  -0.01437   0.00198
   D74       -3.03773  -0.00007  -0.00096  -0.01640  -0.01032  -3.04805
   D75       -3.10479  -0.00039   0.00126  -0.02425  -0.01333  -3.11813
   D76        0.12431  -0.00007  -0.00375  -0.00964  -0.00928   0.11503
   D77       -0.78668   0.00035   0.05857   0.04659   0.08714  -0.69954
   D78       -2.72695   0.00098   0.04839   0.04913   0.07772  -2.64922
   D79        1.18713   0.00000   0.05430   0.04311   0.08008   1.26721
   D80        2.25510   0.00010   0.06456   0.03052   0.08322   2.33832
   D81        0.31483   0.00073   0.05438   0.03306   0.07381   0.38864
   D82       -2.05428  -0.00025   0.06029   0.02704   0.07617  -1.97811
   D83       -1.06306   0.00002  -0.00079  -0.00338  -0.00264  -1.06570
   D84        3.09094   0.00005  -0.00158  -0.00199  -0.00270   3.08824
   D85        1.06597   0.00000  -0.00071  -0.00289  -0.00229   1.06368
   D86        1.06550  -0.00007  -0.00112  -0.00477  -0.00398   1.06151
   D87       -1.06368  -0.00003  -0.00190  -0.00338  -0.00404  -1.06772
   D88       -3.08865  -0.00008  -0.00103  -0.00428  -0.00363  -3.09228
   D89       -3.14013   0.00000  -0.00066  -0.00362  -0.00287   3.14018
   D90        1.01387   0.00004  -0.00145  -0.00223  -0.00293   1.01094
   D91       -1.01109  -0.00001  -0.00058  -0.00313  -0.00252  -1.01361
   D92        0.03969  -0.00006   0.00060  -0.00366  -0.00170   0.03799
   D93       -3.10539   0.00002  -0.00020   0.00706   0.00384  -3.10155
   D94        2.17130  -0.00011   0.00158  -0.00502  -0.00139   2.16991
   D95       -0.97378  -0.00002   0.00077   0.00570   0.00415  -0.96963
   D96       -2.09126   0.00000   0.00033  -0.00396  -0.00206  -2.09333
   D97        1.04684   0.00008  -0.00047   0.00677   0.00348   1.05032
   D98       -3.14023  -0.00018   0.00187  -0.00718  -0.00257   3.14039
   D99        0.02256  -0.00015  -0.00180  -0.00691  -0.00590   0.01666
   D100       0.00439  -0.00025   0.00257  -0.01647  -0.00738  -0.00299
   D101      -3.11601  -0.00023  -0.00110  -0.01620  -0.01071  -3.12672
   D102       3.14147   0.00005  -0.00087  -0.00069  -0.00116   3.14031
   D103      -0.00204   0.00003  -0.00011  -0.00126  -0.00079  -0.00283
   D104      -0.00279   0.00012  -0.00149   0.00751   0.00308   0.00029
   D105       3.13688   0.00009  -0.00073   0.00695   0.00345   3.14033
   D106      -0.00445   0.00030  -0.00275   0.01963   0.00908   0.00464
   D107       3.10445   0.00028   0.00480   0.01626   0.01506   3.11951
   D108       3.11753   0.00028   0.00070   0.01943   0.01222   3.12975
   D109      -0.05676   0.00027   0.00825   0.01606   0.01819  -0.03857
   D110       0.00010   0.00007  -0.00020   0.00462   0.00255   0.00264
   D111       3.13969   0.00000   0.00111  -0.00039   0.00089   3.14058
   D112      -3.13958   0.00009  -0.00095   0.00518   0.00218  -3.13740
   D113       0.00002   0.00002   0.00036   0.00018   0.00053   0.00054
   D114       0.00262  -0.00022   0.00178  -0.01463  -0.00702  -0.00440
   D115      -3.10479  -0.00023  -0.00746  -0.01135  -0.01410  -3.11889
   D116      -3.13691  -0.00015   0.00042  -0.00946  -0.00531   3.14096
   D117       0.03886  -0.00016  -0.00881  -0.00618  -0.01239   0.02647
   D118      -1.18415  -0.00033  -0.02985  -0.00570  -0.03288  -1.21703
   D119       0.90415   0.00027  -0.00866   0.00131  -0.00860   0.89555
   D120       2.95146  -0.00031  -0.02433  -0.00721  -0.02881   2.92265
   D121       1.91747  -0.00031  -0.01974  -0.00961  -0.02503   1.89244
   D122      -2.27741   0.00029   0.00145  -0.00260  -0.00075  -2.27816
   D123      -0.23010  -0.00029  -0.01422  -0.01113  -0.02096  -0.25106
   D124      -1.55817   0.00113   0.00700   0.03592   0.02797  -1.53020
   D125       2.63376   0.00050  -0.00564   0.03054   0.01322   2.64699
   D126       0.57064   0.00099   0.00321   0.03684   0.02543   0.59607
   D127       1.60765   0.00152   0.05848   0.05435   0.09046   1.69811
   D128      -0.48360   0.00089   0.04584   0.04897   0.07571  -0.40789
   D129      -2.54673   0.00139   0.05469   0.05527   0.08792  -2.45881
         Item               Value     Threshold  Converged?
 Maximum Force            0.003478     0.000015     NO 
 RMS     Force            0.000526     0.000010     NO 
 Maximum Displacement     0.292198     0.000060     NO 
 RMS     Displacement     0.064988     0.000040     NO 
 Predicted change in Energy=-6.401886D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648139    3.075850
      2          6           0       -3.128725   -3.257521    1.668783
      3          6           0       -1.886360   -2.711185    1.024792
      4          6           0       -1.696939   -1.782790    0.017187
      5          7           0       -0.588684   -3.041990    1.453161
      6          6           0        0.325563   -2.332615    0.734585
      7          7           0       -0.319063   -1.543613   -0.151011
      8          6           0       -2.046020    4.208509    2.700644
      9          6           0       -2.219333    4.240553    1.156916
     10          6           0       -1.189708    3.414048    0.439495
     11          6           0       -1.233761    2.116816   -0.039174
     12          7           0        0.124294    3.841405    0.185357
     13          6           0        0.824926    2.835758   -0.414894
     14          7           0        0.022295    1.762158   -0.566329
     15          6           0        5.226601    0.279532    2.435484
     16          6           0        5.601277   -0.161763    1.005556
     17          6           0        4.416009   -0.259195    0.081777
     18          6           0        3.066841    0.007719    0.260086
     19          7           0        4.521912   -0.687920   -1.251193
     20          6           0        3.289776   -0.674773   -1.835554
     21          7           0        2.373147   -0.250537   -0.941104
     22          1           0       -4.307457   -3.060712    3.495877
     23          1           0       -3.492914   -1.558764    3.021494
     24          1           0       -2.571293   -2.878996    3.776171
     25          1           0       -3.982271   -3.040197    1.017835
     26          1           0       -3.065705   -4.351823    1.742360
     27          1           0       -2.446881   -1.291446   -0.581550
     28          1           0       -0.369929   -3.714108    2.181291
     29          1           0        1.393729   -2.406191    0.856574
     30          1           0       -2.121049    3.184872    3.085212
     31          1           0       -2.830874    4.807976    3.174139
     32          1           0       -1.079033    4.623576    3.011437
     33          1           0       -3.211773    3.855295    0.898095
     34          1           0       -2.187388    5.278338    0.798851
     35          1           0       -2.059927    1.425338    0.012075
     36          1           0        0.489370    4.763533    0.400585
     37          1           0        1.852408    2.909471   -0.732248
     38          1           0        4.766071    1.275232    2.442943
     39          1           0        4.538101   -0.430996    2.909637
     40          1           0        6.126938    0.329642    3.055543
     41          1           0        6.107999   -1.137003    1.045359
     42          1           0        6.329441    0.546822    0.584618
     43          1           0        2.565963    0.372219    1.141834
     44          1           0        5.384543   -0.963988   -1.709742
     45          1           0        3.104550   -0.961036   -2.858896
     46          8           0       -0.702808   -0.070914   -3.019733
     47          1           0       -0.469724   -0.607680   -3.802733
     48          1           0       -1.472299    0.502233   -3.211866
     49         27           0        0.416358   -0.066478   -1.223784
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554494   0.000000
     3  C    2.540542   1.502224   0.000000
     4  C    3.598766   2.636781   1.383137   0.000000
     5  N    3.256252   2.558272   1.406021   2.208130   0.000000
     6  C    4.398119   3.695982   2.262772   2.215284   1.362135
     7  N    4.585597   3.760762   2.280824   1.408559   2.211605
     8  C    6.996080   7.614367   7.121527   6.574075   7.499985
     9  C    7.245226   7.570344   6.960962   6.152441   7.468749
    10  C    6.965363   7.055548   6.192445   5.238582   6.562711
    11  C    6.085440   5.949076   4.986733   3.927421   5.408925
    12  N    7.923300   7.948423   6.905347   5.914113   7.035395
    13  C    7.744365   7.556528   6.339744   5.279913   6.327389
    14  N    6.657359   6.334180   5.117171   3.982827   5.247045
    15  C    9.117418   9.105496   7.844021   7.618185   6.768678
    16  C    9.550238   9.286362   7.909781   7.541124   6.841905
    17  C    8.689928   8.272337   6.827986   6.300289   5.888259
    18  C    7.523171   7.143617   5.701879   5.094951   4.907853
    19  N    9.223473   8.582620   7.095045   6.440624   6.242866
    20  C    8.518103   7.755522   6.254673   5.433937   5.609083
    21  N    7.418323   6.791470   5.297446   4.453282   4.721987
    22  H    1.095004   2.183212   3.477088   4.533120   4.242913
    23  H    1.096134   2.201870   2.809966   3.507360   3.618588
    24  H    1.097529   2.212486   2.840313   4.011998   3.058379
    25  H    2.178720   1.095219   2.121589   2.793763   3.421396
    26  H    2.186819   1.098582   2.144167   3.383737   2.816902
    27  H    4.011953   3.065023   2.215893   1.078108   3.264560
    28  H    3.319997   2.842902   2.154740   3.189717   1.014775
    29  H    5.273744   4.673011   3.298530   3.262733   2.165667
    30  H    5.968222   6.672789   6.250113   5.854085   6.617065
    31  H    7.477264   8.210180   7.877156   7.395292   8.343330
    32  H    7.628617   8.253220   7.641810   7.098511   7.837702
    33  H    6.860539   7.154929   6.700107   5.904127   7.400084
    34  H    8.333434   8.631557   7.998384   7.121170   8.497755
    35  H    5.266274   5.080962   4.262223   3.228602   4.919178
    36  H    8.780347   8.890233   7.867982   6.912400   7.949610
    37  H    8.532921   8.283020   6.975482   5.931005   6.793735
    38  H    9.067546   9.136354   7.884003   7.550250   6.949206
    39  H    8.228383   8.264937   7.072878   7.004951   5.934858
    40  H    9.966414  10.022880   8.808151   8.654884   7.683430
    41  H    9.823866   9.497490   8.147898   7.898812   6.974298
    42  H   10.524682  10.252090   8.849167   8.376864   7.841836
    43  H    6.947480   6.773637   5.417035   4.907263   4.658921
    44  H   10.130607   9.441953   7.962187   7.334856   7.071173
    45  H    8.953851   8.039119   6.561649   5.656980   6.046832
    46  O    7.140596   6.166176   4.972928   3.625148   5.370950
    47  H    7.744196   6.635468   5.453127   4.180757   5.793483
    48  H    7.288045   6.379674   5.333552   3.962143   5.924928
    49  Co   6.292543   5.578290   4.165703   2.991949   4.126720
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349943   0.000000
     8  C    7.230221   6.648401   0.000000
     9  C    7.061260   6.227221   1.553757   0.000000
    10  C    5.950399   5.068049   2.545041   1.502642   0.000000
    11  C    4.777826   3.774642   3.541405   2.629115   1.383429
    12  N    6.201667   5.413698   3.342409   2.568236   1.404928
    13  C    5.318152   4.534009   4.453465   3.702911   2.263437
    14  N    4.307147   3.349200   4.575552   3.759908   2.282405
    15  C    5.808317   6.384999   8.270320   8.530320   7.414727
    16  C    5.711320   6.188504   8.969601   8.975813   7.695734
    17  C    4.632168   4.911703   8.281103   8.088969   6.711537
    18  C    3.635508   3.746996   7.052965   6.831166   5.454675
    19  N    4.925209   5.037624   9.095591   8.690985   7.232369
    20  C    4.259180   4.076308   8.537813   7.966529   6.477660
    21  N    3.366836   3.089383   7.257717   6.757400   5.294259
    22  H    5.442401   5.613258   7.654284   7.946035   7.809247
    23  H    4.517694   4.487577   5.954653   6.223402   6.058080
    24  H    4.235747   4.720016   7.187865   7.594231   7.255659
    25  H    4.374739   4.126143   7.689256   7.492437   7.056215
    26  H    4.073513   4.360612   8.673947   8.653786   8.094787
    27  H    3.240785   2.185534   6.417398   5.803193   4.976413
    28  H    2.117826   3.186419   8.114608   8.230812   7.383528
    29  H    1.077624   2.166316   7.680281   7.571237   6.381479
    30  H    6.477192   6.006569   1.096063   2.200556   2.814203
    31  H    8.179398   7.596611   1.095241   2.182920   3.480624
    32  H    7.452888   6.972292   1.097240   2.210483   2.844309
    33  H    7.129495   6.214226   2.175529   1.095605   2.119849
    34  H    8.015339   7.136659   2.186627   1.098285   2.144780
    35  H    4.509412   3.445559   3.869708   3.043273   2.212451
    36  H    7.105892   6.382626   3.467928   2.860527   2.154513
    37  H    5.653523   4.988294   5.354436   4.681858   3.298795
    38  H    5.971026   6.366559   7.421260   7.696938   6.637743
    39  H    5.108080   5.847865   8.057254   8.399900   7.327603
    40  H    6.791937   7.439221   9.053662   9.410645   8.360058
    41  H    5.912921   6.550096   9.889514   9.913375   8.621813
    42  H    6.660345   7.008115   9.382636   9.330204   8.048580
    43  H    3.535728   3.696652   6.198177   6.153316   4.883755
    44  H    5.782833   5.941106  10.070725   9.650073   8.185792
    45  H    4.745219   4.403767   9.173933   8.457364   6.961422
    46  O    4.501971   3.247409   7.269140   6.191364   4.934398
    47  H    4.918856   3.772764   8.244653   7.152945   5.889751
    48  H    5.181037   3.858014   7.001672   5.798220   4.678778
    49  Co   2.996470   1.968150   6.303963   5.582572   4.178517
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206566   0.000000
    13  C    2.212744   1.364738   0.000000
    14  N    1.407605   2.213301   1.348986   0.000000
    15  C    7.157920   6.616913   5.833840   6.188203   0.000000
    16  C    7.280187   6.833404   5.815181   6.107154   1.542665
    17  C    6.130249   5.936704   4.766686   4.879614   2.547003
    18  C    4.799273   4.833354   3.671456   3.609748   3.077467
    19  N    6.516387   6.474372   5.175269   5.168991   3.876098
    20  C    5.610912   5.873688   4.518582   4.269191   4.785787
    21  N    4.407678   4.803149   3.492722   3.117355   4.452473
    22  H    6.982191   8.845291   8.740929   7.649075  10.157753
    23  H    5.289740   7.091522   7.054383   6.021436   8.930436
    24  H    6.426818   8.082321   7.858609   6.864716   8.519443
    25  H    5.938549   8.056882   7.725847   6.450484   9.891090
    26  H    6.955082   8.929128   8.452933   7.228178   9.523247
    27  H    3.658152   5.791825   5.269374   3.927029   8.393616
    28  H    6.298916   7.830311   7.146229   6.139442   6.880038
    29  H    5.306944   6.410495   5.423854   4.613092   4.939330
    30  H    3.419037   3.725824   4.588179   4.466743   7.927869
    31  H    4.485365   4.312783   5.489597   5.604345   9.272288
    32  H    3.951457   3.169624   4.308259   4.711798   7.678767
    33  H    2.795231   3.411383   4.365585   4.121281   9.292783
    34  H    3.406892   2.790166   4.063669   4.371491   9.090317
    35  H    1.078573   3.261630   3.239439   2.187156   7.763974
    36  H    3.188679   1.014851   2.119886   3.187684   6.832894
    37  H    3.260842   2.167228   1.077899   2.166372   5.323184
    38  H    6.547301   5.764375   5.112249   5.638813   1.097070
    39  H    6.964282   6.719881   5.959183   6.106125   1.097134
    40  H    8.182368   7.523442   6.814388   7.241320   1.094345
    41  H    8.103393   7.831275   6.769493   6.930978   2.171608
    42  H    7.749582   7.036869   6.044661   6.525473   2.171038
    43  H    4.344686   4.348775   3.394648   3.364520   2.959918
    44  H    7.488932   7.372477   6.074933   6.123150   4.330610
    45  H    6.020377   6.419722   5.058209   4.708710   5.837171
    46  O    3.735211   5.124738   4.191408   3.147240   8.064744
    47  H    4.708610   6.004338   5.001084   4.041353   8.494152
    48  H    3.567878   5.023973   4.306464   3.289391   8.764555
    49  Co   2.982107   4.164436   3.040428   1.982787   6.053793
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505895   0.000000
    18  C    2.647227   1.386827   0.000000
    19  N    2.556323   1.404219   2.210228   0.000000
    20  C    3.698394   2.262137   2.215220   1.363748   0.000000
    21  N    3.770701   2.284654   1.410944   2.214644   1.349157
    22  H   10.620198   9.777701   8.617766  10.301582   9.583048
    23  H    9.419125   8.537088   7.287636   9.124235   8.389114
    24  H    9.047130   8.326722   7.244622   8.965979   8.408459
    25  H   10.006494   8.896139   7.717122   9.110589   8.162091
    26  H    9.654847   8.688106   7.668825   8.941895   8.167882
    27  H    8.280575   6.971714   5.726894   7.026858   5.904408
    28  H    7.046758   6.264948   5.417971   6.698498   6.226237
    29  H    4.771070   3.787358   2.997010   4.144957   3.720263
    30  H    8.669443   7.975923   6.707447   8.827902   8.269693
    31  H   10.025079   9.367830   8.143538  10.190775   9.623924
    32  H    8.458697   7.913270   6.787072   8.817743   8.405493
    33  H    9.685977   8.705082   7.391339   9.223347   8.382391
    34  H    9.502669   8.647734   7.461676   9.209431   8.507581
    35  H    7.886694   6.691805   5.324933   7.027255   6.036847
    36  H    7.124333   6.383410   5.411179   6.979119   6.512892
    37  H    5.148442   4.156337   3.298445   4.509632   4.016231
    38  H    2.197409   2.837625   3.042833   4.190492   4.928235
    39  H    2.197351   2.835703   3.062221   4.168786   4.912696
    40  H    2.172613   3.480990   4.157212   4.707390   5.742923
    41  H    1.099748   2.135853   3.343005   2.826924   4.056562
    42  H    1.099775   2.136290   3.322726   2.856913   4.072970
    43  H    3.084937   2.223752   1.077599   3.267447   3.238045
    44  H    2.839610   2.155072   3.193145   1.015191   2.118378
    45  H    4.669740   3.295461   3.266183   2.160605   1.078649
    46  O    7.480152   5.988080   4.997364   5.550327   4.208046
    47  H    7.757289   6.251500   5.421486   5.606535   4.243600
    48  H    8.262143   6.789700   5.736095   6.418042   5.094795
    49  Co   5.644681   4.211750   3.038493   4.152411   3.000136
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.497903   0.000000
    23  H    7.198910   1.773237   0.000000
    24  H    7.321815   1.768008   1.778182   0.000000
    25  H    7.211864   2.499372   2.539442   3.102461   0.000000
    26  H    7.321382   2.506738   3.101591   2.559307   1.756528
    27  H    4.944233   4.818450   3.761326   4.639561   2.823754
    28  H    5.410188   4.202284   3.886448   2.843776   3.854452
    29  H    2.972835   6.316474   5.411496   4.946614   5.415657
    30  H    6.943418   6.629959   4.938437   6.119693   6.818335
    31  H    8.342998   8.012494   6.402888   7.714879   8.220048
    32  H    7.162200   8.348993   6.636886   7.687668   8.434255
    33  H    7.171600   7.468611   5.822362   7.351477   6.939439
    34  H    7.375255   9.017117   7.306881   8.692175   8.512790
    35  H    4.834176   6.108430   4.473804   5.740837   4.964671
    36  H    5.521743   9.685514   7.918282   8.897780   9.015252
    37  H    3.209430   9.563685   7.913796   8.567457   8.514976
    38  H    4.416540  10.111280   8.750833   8.536511   9.858364
    39  H    4.421289   9.246783   8.110584   7.568823   9.109533
    40  H    5.513686  10.980209   9.803508   9.299134  10.849156
    41  H    4.322149  10.871404   9.811244   9.264016  10.268226
    42  H    4.314611  11.603161  10.336852  10.057103  10.926381
    43  H    2.182575   8.035574   6.631124   6.625824   7.385075
    44  H    3.188781  11.199536  10.077083   9.851794   9.974344
    45  H    2.172023   9.986472   8.857922   8.939680   8.341162
    46  O    3.716781   8.024061   6.818710   7.586888   5.989447
    47  H    4.049493   8.603213   7.524248   8.186285   6.441506
    48  H    4.528850   8.107189   6.869161   7.840482   6.061283
    49  Co   1.985652   7.318133   5.960848   6.468065   5.763315
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.892224   0.000000
    28  H    2.804737   4.220937   0.000000
    29  H    4.945367   4.249840   2.564373   0.000000
    30  H    7.713456   5.795579   7.174916   6.969970   0.000000
    31  H    9.273999   7.173256   8.925688   8.675401   1.773760
    32  H    9.279828   7.054647   8.408861   7.757294   1.777951
    33  H    8.251721   5.409561   8.186484   7.772939   2.534291
    34  H    9.716051   6.718251   9.277843   8.478190   3.100717
    35  H    6.114005   2.807674   5.828850   5.227000   3.541733
    36  H    9.875658   6.800656   8.705153   7.240907   4.063703
    37  H    9.112514   6.012844   7.569629   5.566957   5.516993
    38  H    9.669089   8.231771   7.165226   5.238524   7.175768
    39  H    8.634425   7.856127   5.949628   4.243058   7.579552
    40  H   10.399291   9.453398   7.702305   5.892666   8.728259
    41  H    9.745652   8.709572   7.063664   4.885777   9.516136
    42  H   10.658605   9.042289   8.098546   5.758082   9.199079
    43  H    7.375154   5.555757   5.137898   3.029038   5.801364
    44  H    9.736588   7.919043   7.471094   4.959086   9.825403
    45  H    8.410769   6.009480   6.712294   4.338214   8.934644
    46  O    6.825467   3.236699   6.358798   4.987458   7.062712
    47  H    7.176753   3.840925   6.743026   5.330689   8.034558
    48  H    7.116541   3.329513   6.933894   5.764135   6.875364
    49  Co   6.267931   3.179803   5.051533   3.279848   5.964659
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769017   0.000000
    33  H    2.496611   3.099202   0.000000
    34  H    2.505456   2.559824   1.756208   0.000000
    35  H    4.694172   4.493001   2.831337   3.934574   0.000000
    36  H    4.326499   3.048938   3.843289   2.754754   4.218222
    37  H    6.387277   5.054372   5.403566   4.927042   4.250063
    38  H    8.410023   6.760165   8.525800   8.190145   7.247476
    39  H    9.045363   7.557200   9.081803   9.071059   7.441494
    40  H   10.015584   8.388435  10.212558   9.935304   8.802728
    41  H   10.944310   9.418236  10.573688  10.489557   8.622545
    42  H   10.429497   8.797435  10.103416   9.745230   8.454649
    43  H    7.275442   5.903850   6.750812   6.839736   4.876913
    44  H   11.165166   9.761568  10.194261  10.128860   8.005853
    45  H   10.242474   9.118721   8.786806   8.961780   6.372525
    46  O    8.166779   7.652110   6.087643   6.737956   3.643131
    47  H    9.142270   8.612213   7.038093   7.666169   4.605938
    48  H    7.820883   7.474598   5.582165   6.277609   3.404589
    49  Co   7.324380   6.493835   5.748565   6.279936   3.144018
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564903   0.000000
    38  H    5.884696   4.608906   0.000000
    39  H    7.047745   5.624500   1.783532   0.000000
    40  H    7.647900   6.266937   1.766743   1.767558   0.000000
    41  H    8.173191   6.135462   3.094009   2.537431   2.488423
    42  H    7.205619   5.230685   2.535366   3.093661   2.488704
    43  H    4.913789   3.234037   2.710865   2.767600   4.042850
    44  H    7.824365   5.332463   4.758299   4.726437   4.993253
    45  H    7.087600   4.590350   5.989244   5.967577   6.766186
    46  O    6.040839   4.543611   7.846118   7.921756   9.149582
    47  H    6.887501   5.214453   8.364651   8.376482   9.561929
    48  H    5.920863   4.795515   8.455273   8.629521   9.851832
    49  Co   5.096362   3.340676   5.845090   5.848659   7.147047
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759713   0.000000
    43  H    3.851373   3.808509   0.000000
    44  H    2.853752   2.905076   4.226266   0.000000
    45  H    4.928983   4.952913   4.251292   2.553220   0.000000
    46  O    8.003037   7.926251   5.310355   6.290429   3.913331
    47  H    8.188444   8.173761   5.884245   6.227360   3.713641
    48  H    8.847145   8.676544   5.939627   7.170946   4.818017
    49  Co   6.220114   6.213776   3.226361   5.071937   3.271116
                   46         47         48         49
    46  O    0.000000
    47  H    0.977515   0.000000
    48  H    0.978534   1.608162   0.000000
    49  Co   2.116124   2.780111   2.800522   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.325150   -2.891188    1.990290
      2          6           0       -3.789138   -3.452713    0.643504
      3          6           0       -2.449907   -2.879725    0.276323
      4          6           0       -2.074828   -1.917783   -0.644032
      5          7           0       -1.259293   -3.218452    0.943105
      6          6           0       -0.228673   -2.481575    0.442858
      7          7           0       -0.693682   -1.666827   -0.527862
      8          6           0       -3.015110    3.980214    2.103323
      9          6           0       -2.879371    4.062277    0.557684
     10          6           0       -1.718900    3.264618    0.033299
     11          6           0       -1.652852    1.983663   -0.485033
     12          7           0       -0.385407    3.706186    0.058508
     13          6           0        0.431377    2.724104   -0.422002
     14          7           0       -0.313387    1.652373   -0.763299
     15          6           0        4.208822    0.095781    3.163598
     16          6           0        4.864328   -0.296445    1.823341
     17          6           0        3.886812   -0.368884    0.680129
     18          6           0        2.526199   -0.114230    0.595431
     19          7           0        4.259539   -0.752983   -0.618091
     20          6           0        3.167593   -0.726299   -1.434639
     21          7           0        2.087236   -0.335994   -0.727027
     22          1           0       -5.308711   -3.321636    2.205595
     23          1           0       -4.432978   -1.801128    1.949632
     24          1           0       -3.664660   -3.141220    2.830412
     25          1           0       -4.499090   -3.218020   -0.156742
     26          1           0       -3.729845   -4.548541    0.693768
     27          1           0       -2.696618   -1.410462   -1.363977
     28          1           0       -1.181764   -3.913165    1.678721
     29          1           0        0.794874   -2.554188    0.772029
     30          1           0       -3.153537    2.944131    2.433058
     31          1           0       -3.884823    4.560125    2.430209
     32          1           0       -2.133556    4.389289    2.612692
     33          1           0       -3.796502    3.681165    0.095109
     34          1           0       -2.788580    5.111428    0.245804
     35          1           0       -2.465083    1.287059   -0.620466
     36          1           0       -0.080458    4.622404    0.370713
     37          1           0        1.500494    2.812980   -0.526672
     38          1           0        3.744958    1.088554    3.110738
     39          1           0        3.447912   -0.633154    3.469168
     40          1           0        4.967795    0.129608    3.951256
     41          1           0        5.363870   -1.270114    1.932307
     42          1           0        5.653588    0.428979    1.577711
     43          1           0        1.856497    0.218714    1.371232
     44          1           0        5.198941   -1.009808   -0.904759
     45          1           0        3.192041   -0.979559   -2.482850
     46          8           0       -0.517525   -0.102243   -3.368058
     47          1           0       -0.127954   -0.611848   -4.105671
     48          1           0       -1.239967    0.473355   -3.691004
     49         27           0        0.223374   -0.151778   -1.386494
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1999925      0.1618166      0.1231364
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2167.5019009904 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13182 LenP2D=   51954.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001821   -0.001833   -0.000269 Ang=  -0.30 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5890 S= 0.8561
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  3.31D-02 DF= -6.20D-06 DXR=  9.92D-02 DFR=  9.95D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -1.94D-02 DF= -1.89D-06 DXR=  6.93D-02 DFR=  4.82D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  4 and  5.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -5.94D-03 DF= -5.00D-08 DXR=  3.06D-02 DFR=  9.37D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.71D-05 Max=2.23D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.69D-05 Max=1.04D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.30D-05 Max=4.20D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=8.19D-06 Max=4.46D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.16D-06 Max=3.19D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.68D-06 Max=2.88D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.34D-06 Max=1.77D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.82D-06 Max=1.26D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.91D-06 Max=1.52D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.37D-06 Max=1.18D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.75D-06 Max=6.82D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.49D-06 Max=8.10D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.07D-06 Max=4.09D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.21D-07 Max=4.75D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=8.71D-07 Max=3.10D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.97D-07 Max=4.70D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.28D-07 Max=2.31D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.44D-07 Max=1.35D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.92D-07 Max=8.09D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.94D-07 Max=7.85D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.59D-07 Max=6.40D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.06D-07 Max=4.02D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.01D-08 Max=3.00D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.03D-08 Max=2.81D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.88D-08 Max=2.08D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.93D-08 Max=7.77D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.51D-08 Max=5.45D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=9.04D-09 Max=4.05D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=4.93D-09 Max=1.65D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
 Restarting incremental Fock formation.
     Minimum is close to point  2 DX=  1.65D-03 DF= -2.36D-10 DXR=  1.64D-03 DFR=  2.70D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.15D-06 Max=6.92D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.52D-06 Max=9.39D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.68D-07 Max=3.13D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.98D-07 Max=1.51D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.10D-07 Max=1.04D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.92D-07 Max=7.40D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.69D-07 Max=6.37D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.69D-07 Max=7.12D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.22D-07 Max=4.78D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.28D-08 Max=2.65D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=7.10D-08 Max=3.37D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=5.96D-08 Max=3.19D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=5.02D-08 Max=1.83D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.41D-08 Max=1.01D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.53D-08 Max=1.32D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.45D-08 Max=6.39D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.99D-09 Max=3.07D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.27D-09 Max=2.30D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.98D-09 Max=1.17D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.37D-09 Max=8.07D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.12D-09 Max=9.56D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.98D-09 Max=7.01D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.18D-09 Max=4.77D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.91D-10 Max=3.28D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.73D-10 Max=3.43D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.52D-10 Max=1.26D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=1.97D-10 Max=7.86D-09 NDo=     1
 Linear equations converged to 9.347D-10 9.347D-09 after    26 iterations.
 SCF Done:  E(UB3LYP) =  -1135.52729422     a.u. after   10 cycles
            Convg  =    0.6691D-06                    77 Fock formations.
              S**2 =  1.5862                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5862 S= 0.8551
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.5862,   after     0.7562
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13182 LenP2D=   51954.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000145402    0.000208994    0.000221931
      3        6           0.000504656   -0.000696255    0.000527308
      4        6          -0.000220260    0.001072326   -0.000361945
      5        7          -0.000342983   -0.000087056   -0.000057808
      6        6          -0.000319456    0.000059991   -0.000952322
      7        7           0.001430604   -0.001526991    0.001122993
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000031048    0.000017513    0.000416989
     10        6           0.000768210    0.000558352   -0.000224940
     11        6          -0.000916510   -0.001044268    0.000979737
     12        7          -0.000832583    0.000344238   -0.000144477
     13        6          -0.000943216   -0.000563490   -0.001360404
     14        7           0.001925504    0.001356032    0.001127819
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000035602    0.000013514   -0.000191824
     17        6          -0.000132687   -0.000335333    0.000244585
     18        6          -0.000255849    0.000832383   -0.000775859
     19        7           0.000372810   -0.000025469    0.000084288
     20        6          -0.000525595    0.000359773   -0.000391726
     21        7           0.001310739   -0.000073514    0.001731397
     22        1          -0.000010015    0.000016946   -0.000032615
     23        1           0.000031701    0.000076937   -0.000008937
     24        1          -0.000031335    0.000067923   -0.000046982
     25        1           0.000039326   -0.000037428   -0.000210637
     26        1           0.000061615    0.000125812    0.000190199
     27        1          -0.000004586   -0.000353018   -0.000267566
     28        1           0.000010696   -0.000101609   -0.000131945
     29        1          -0.000143562    0.000083858    0.000221873
     30        1           0.000037855   -0.000104128    0.000027725
     31        1           0.000009501   -0.000082802   -0.000044609
     32        1           0.000006323   -0.000127551   -0.000056214
     33        1          -0.000050175    0.000093449   -0.000196052
     34        1           0.000221866    0.000035795    0.000214194
     35        1           0.000053920    0.000126390   -0.000829638
     36        1          -0.000014026   -0.000025226    0.000002832
     37        1           0.000070047    0.000078787    0.000350638
     38        1          -0.000046826   -0.000003270   -0.000033071
     39        1          -0.000018819    0.000041100   -0.000048681
     40        1           0.000026002   -0.000016945   -0.000029560
     41        1          -0.000003718    0.000000129    0.000041738
     42        1          -0.000021246    0.000025057    0.000003817
     43        1           0.000013037   -0.000241373   -0.000017572
     44        1          -0.000006370    0.000043469    0.000050626
     45        1          -0.000001801   -0.000060042    0.000033798
     46        8           0.001921447    0.000500270    0.002750197
     47        1          -0.001549754   -0.001637219    0.000571577
     48        1           0.001937079    0.001387381    0.000709456
     49       27          -0.003855848   -0.000511255   -0.005339237
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005339237 RMS     0.000821670

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004642871 RMS     0.000441761
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -6.90D-04 DEPred=-6.40D-04 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 3.48D-01 DXNew= 2.7311D+00 1.0455D+00
 Trust test= 1.08D+00 RLast= 3.48D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00344   0.00720
     Eigenvalues ---    0.00757   0.00879   0.01006   0.01153   0.01380
     Eigenvalues ---    0.01430   0.01455   0.01597   0.01668   0.01826
     Eigenvalues ---    0.01849   0.01865   0.01881   0.01895   0.01941
     Eigenvalues ---    0.01985   0.02101   0.02126   0.02137   0.02239
     Eigenvalues ---    0.02279   0.02284   0.02320   0.02604   0.03348
     Eigenvalues ---    0.03886   0.03913   0.04056   0.04472   0.05110
     Eigenvalues ---    0.05296   0.05320   0.05335   0.05358   0.05396
     Eigenvalues ---    0.05468   0.05559   0.05561   0.05569   0.07381
     Eigenvalues ---    0.09351   0.09395   0.09444   0.09516   0.10685
     Eigenvalues ---    0.11497   0.11733   0.12711   0.12851   0.12940
     Eigenvalues ---    0.13004   0.15717   0.15977   0.15992   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16010   0.16075
     Eigenvalues ---    0.16220   0.16825   0.18411   0.21061   0.22047
     Eigenvalues ---    0.22611   0.22734   0.22767   0.23084   0.23286
     Eigenvalues ---    0.23540   0.23719   0.24137   0.24736   0.24827
     Eigenvalues ---    0.24901   0.27378   0.27430   0.28015   0.31801
     Eigenvalues ---    0.31999   0.32145   0.33710   0.33717   0.33761
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34095   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34391   0.35715   0.35998   0.36195
     Eigenvalues ---    0.36317   0.36346   0.36362   0.39302   0.39497
     Eigenvalues ---    0.40191   0.42764   0.42838   0.43063   0.45228
     Eigenvalues ---    0.45414   0.45426   0.45509   0.45576   0.45609
     Eigenvalues ---    0.48484   0.49492   0.49609   0.49896   0.53314
     Eigenvalues ---    0.54307   0.54448   0.549651000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4
 RFO step:  Lambda=-1.80031585D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.30387   -0.15466   -0.14921
 Iteration  1 RMS(Cart)=  0.04923126 RMS(Int)=  0.00086965
 Iteration  2 RMS(Cart)=  0.00134411 RMS(Int)=  0.00018763
 Iteration  3 RMS(Cart)=  0.00000043 RMS(Int)=  0.00018763
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00010   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00426   0.00018   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251   0.00006   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00028   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95293  -0.00032   0.00000   0.00000   0.00000   7.95293
    Z8        5.10348  -0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00005   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00013   0.00000   0.00000   0.00000   4.60240
    R1        2.93757  -0.00012  -0.00017  -0.00059  -0.00060   2.93696
    R2        2.06926  -0.00001   0.00003  -0.00005  -0.00007   2.06919
    R3        2.07139   0.00007  -0.00002   0.00017  -0.00001   2.07138
    R4        2.07403  -0.00007   0.00003  -0.00018  -0.00002   2.07401
    R5        2.83879   0.00005   0.00015   0.00011   0.00031   2.83910
    R6        2.06966   0.00009   0.00001   0.00035   0.00036   2.07002
    R7        2.07602  -0.00011   0.00005  -0.00040  -0.00035   2.07567
    R8        2.61375   0.00038  -0.00058   0.00089   0.00011   2.61386
    R9        2.65700  -0.00032   0.00112  -0.00057   0.00067   2.65767
   R10        2.66179  -0.00002  -0.00046  -0.00019  -0.00074   2.66105
   R11        2.03733  -0.00001   0.00034   0.00001   0.00035   2.03768
   R12        2.57406   0.00030   0.00024   0.00077   0.00119   2.57525
   R13        1.91765  -0.00003  -0.00013  -0.00013  -0.00025   1.91739
   R14        2.55102  -0.00059   0.00050  -0.00146  -0.00096   2.55007
   R15        2.03641  -0.00012   0.00036  -0.00032   0.00003   2.03645
   R16        3.71926   0.00075   0.00502   0.00757   0.01251   3.73178
   R17        2.93617  -0.00004  -0.00016  -0.00021  -0.00034   2.93584
   R18        2.07126   0.00010   0.00016   0.00030   0.00024   2.07150
   R19        2.06971  -0.00007  -0.00002  -0.00022  -0.00013   2.06958
   R20        2.07348  -0.00006  -0.00008  -0.00017  -0.00016   2.07333
   R21        2.83958   0.00030   0.00029   0.00133   0.00152   2.84110
   R22        2.07039   0.00006   0.00008   0.00025   0.00033   2.07073
   R23        2.07546  -0.00003   0.00001  -0.00010  -0.00009   2.07537
   R24        2.61430   0.00058  -0.00005   0.00155   0.00122   2.61552
   R25        2.65493  -0.00058   0.00019  -0.00155  -0.00128   2.65365
   R26        2.65999   0.00065  -0.00026   0.00197   0.00155   2.66154
   R27        2.03821  -0.00016   0.00001  -0.00060  -0.00059   2.03762
   R28        2.57898   0.00044   0.00069   0.00121   0.00202   2.58100
   R29        1.91779  -0.00003  -0.00012  -0.00014  -0.00026   1.91753
   R30        2.54921  -0.00082  -0.00031  -0.00218  -0.00249   2.54672
   R31        2.03693  -0.00003   0.00021  -0.00003   0.00018   2.03711
   R32        3.74692   0.00099   0.00301   0.01093   0.01374   3.76066
   R33        2.91522   0.00004  -0.00010   0.00021   0.00006   2.91527
   R34        2.07316   0.00002  -0.00003   0.00004   0.00001   2.07317
   R35        2.07328  -0.00004  -0.00012  -0.00011  -0.00009   2.07319
   R36        2.06801   0.00000   0.00005  -0.00003  -0.00008   2.06793
   R37        2.84573  -0.00014   0.00032  -0.00060  -0.00018   2.84555
   R38        2.07822   0.00000   0.00007   0.00001   0.00009   2.07831
   R39        2.07827   0.00000   0.00007   0.00001   0.00008   2.07835
   R40        2.62072  -0.00011   0.00023  -0.00052  -0.00011   2.62061
   R41        2.65359   0.00001   0.00075   0.00047   0.00117   2.65476
   R42        2.66630  -0.00073  -0.00064  -0.00257  -0.00305   2.66325
   R43        2.03637  -0.00010   0.00014  -0.00030  -0.00016   2.03620
   R44        2.57711   0.00035  -0.00019   0.00104   0.00076   2.57787
   R45        1.91843  -0.00004  -0.00011  -0.00016  -0.00026   1.91817
   R46        2.54954  -0.00010   0.00077  -0.00004   0.00073   2.55027
   R47        2.03835  -0.00002   0.00004  -0.00003   0.00001   2.03836
   R48        3.75234   0.00075   0.00373   0.00717   0.01103   3.76337
   R49        1.84724   0.00007  -0.00062  -0.00002  -0.00064   1.84660
   R50        1.84916  -0.00085   0.00480  -0.00082   0.00399   1.85315
   R51        3.99890  -0.00464   0.01277  -0.03069  -0.01792   3.98098
    A1        1.91567  -0.00002   0.00019  -0.00003   0.00014   1.91581
    A2        1.94015  -0.00003  -0.00023  -0.00036  -0.00055   1.93960
    A3        1.95345   0.00003   0.00000   0.00025   0.00013   1.95358
    A4        1.88584   0.00002   0.00010   0.00014   0.00038   1.88622
    A5        1.87600   0.00003   0.00001   0.00048   0.00044   1.87643
    A6        1.89035  -0.00003  -0.00006  -0.00047  -0.00050   1.88985
    A7        1.96209   0.00021   0.00067   0.00076   0.00149   1.96358
    A8        1.90934   0.00000  -0.00073   0.00039  -0.00049   1.90885
    A9        1.91696  -0.00009   0.00051  -0.00042   0.00021   1.91717
   A10        1.89396  -0.00018  -0.00082  -0.00162  -0.00245   1.89151
   A11        1.92148  -0.00001   0.00037   0.00041   0.00076   1.92224
   A12        1.85685   0.00006  -0.00008   0.00045   0.00038   1.85723
   A13        2.30456  -0.00050  -0.00114  -0.00257  -0.00403   2.30054
   A14        2.14971   0.00056   0.00127   0.00278   0.00440   2.15411
   A15        1.82707  -0.00006  -0.00010  -0.00007  -0.00022   1.82685
   A16        1.91233  -0.00010   0.00030  -0.00058  -0.00017   1.91216
   A17        2.23346   0.00000   0.00052   0.00000   0.00043   2.23389
   A18        2.13738   0.00010  -0.00082   0.00052  -0.00038   2.13700
   A19        1.91369  -0.00002  -0.00008   0.00005  -0.00003   1.91366
   A20        2.18144   0.00002  -0.00027  -0.00003  -0.00031   2.18114
   A21        2.18801   0.00000   0.00037  -0.00004   0.00032   2.18833
   A22        1.90705   0.00008  -0.00041  -0.00022  -0.00076   1.90629
   A23        2.17733  -0.00016   0.00125  -0.00053   0.00074   2.17807
   A24        2.19876   0.00008  -0.00078   0.00081   0.00006   2.19882
   A25        1.86454   0.00010   0.00035   0.00077   0.00116   1.86570
   A26        2.16283  -0.00107   0.00198  -0.00375  -0.00244   2.16039
   A27        2.23674   0.00099  -0.00332   0.00414   0.00138   2.23812
   A28        1.93930  -0.00002  -0.00023  -0.00038  -0.00050   1.93880
   A29        1.91592   0.00001   0.00035   0.00034   0.00062   1.91654
   A30        1.95188  -0.00004  -0.00020  -0.00042  -0.00069   1.95119
   A31        1.88644   0.00001   0.00006   0.00008   0.00021   1.88665
   A32        1.89044  -0.00002  -0.00019  -0.00077  -0.00087   1.88957
   A33        1.87762   0.00008   0.00023   0.00120   0.00130   1.87892
   A34        1.96772   0.00029   0.00098   0.00221   0.00290   1.97062
   A35        1.90551  -0.00007  -0.00038   0.00024  -0.00019   1.90532
   A36        1.91788  -0.00012   0.00008  -0.00151  -0.00120   1.91668
   A37        1.89071  -0.00009  -0.00057   0.00010  -0.00040   1.89031
   A38        1.92213  -0.00010   0.00007  -0.00125  -0.00110   1.92103
   A39        1.85626   0.00007  -0.00026   0.00013  -0.00016   1.85609
   A40        2.29047   0.00017  -0.00149   0.00085  -0.00102   2.28945
   A41        2.16508  -0.00013   0.00175  -0.00037   0.00171   2.16679
   A42        1.82598  -0.00004  -0.00014  -0.00013  -0.00027   1.82571
   A43        1.91498  -0.00027  -0.00005  -0.00113  -0.00111   1.91387
   A44        2.22573   0.00046   0.00140   0.00371   0.00501   2.23075
   A45        2.14097  -0.00018  -0.00139  -0.00182  -0.00330   2.13766
   A46        1.91301   0.00014   0.00021   0.00087   0.00104   1.91405
   A47        2.18277  -0.00008  -0.00009  -0.00049  -0.00056   2.18221
   A48        2.18726  -0.00006  -0.00013  -0.00039  -0.00049   2.18676
   A49        1.90749   0.00011  -0.00063  -0.00039  -0.00115   1.90634
   A50        2.17544  -0.00025   0.00042  -0.00127  -0.00081   2.17463
   A51        2.20004   0.00015   0.00022   0.00186   0.00212   2.20216
   A52        1.86332   0.00006   0.00065   0.00076   0.00146   1.86478
   A53        2.13399  -0.00117  -0.00414  -0.00603  -0.01097   2.12302
   A54        2.28228   0.00114   0.00355   0.00692   0.01100   2.29328
   A55        1.94753  -0.00003  -0.00018  -0.00038  -0.00054   1.94699
   A56        1.94738  -0.00001   0.00008  -0.00019  -0.00017   1.94721
   A57        1.91609  -0.00004   0.00006  -0.00010   0.00003   1.91612
   A58        1.89802   0.00000  -0.00035  -0.00038  -0.00082   1.89720
   A59        1.87544   0.00005   0.00008   0.00056   0.00072   1.87616
   A60        1.87662   0.00004   0.00032   0.00055   0.00086   1.87747
   A61        1.97791  -0.00019   0.00125  -0.00151   0.00005   1.97795
   A62        1.90926   0.00002  -0.00012  -0.00021  -0.00037   1.90889
   A63        1.90845   0.00005  -0.00028   0.00049   0.00005   1.90851
   A64        1.90444   0.00009  -0.00038   0.00040  -0.00007   1.90437
   A65        1.90501   0.00005  -0.00040   0.00039  -0.00009   1.90491
   A66        1.85473  -0.00001  -0.00016   0.00058   0.00046   1.85519
   A67        2.31093  -0.00011   0.00155  -0.00078   0.00106   2.31199
   A68        2.14446   0.00009  -0.00179   0.00052  -0.00155   2.14291
   A69        1.82780   0.00002   0.00025   0.00027   0.00049   1.82828
   A70        1.91093   0.00008  -0.00050  -0.00022  -0.00080   1.91013
   A71        2.24272  -0.00004   0.00134   0.00043   0.00174   2.24446
   A72        2.12939  -0.00004  -0.00079   0.00002  -0.00081   2.12859
   A73        1.91311  -0.00016   0.00001  -0.00033  -0.00029   1.91282
   A74        2.18448   0.00004  -0.00028  -0.00023  -0.00053   2.18394
   A75        2.18559   0.00013   0.00028   0.00057   0.00082   2.18642
   A76        1.91006  -0.00020  -0.00059  -0.00134  -0.00185   1.90821
   A77        2.16411   0.00010   0.00023   0.00056   0.00075   2.16486
   A78        2.20901   0.00011   0.00036   0.00079   0.00111   2.21012
   A79        1.86286   0.00027   0.00084   0.00168   0.00245   1.86531
   A80        2.20029  -0.00017   0.01140   0.00148   0.01321   2.21350
   A81        2.21968  -0.00009  -0.01207  -0.00285  -0.01535   2.20433
   A82        1.93035   0.00064   0.00145   0.00519   0.00577   1.93612
   A83        2.15899   0.00130  -0.00759   0.00850   0.00005   2.15904
   A84        2.19113  -0.00194   0.00578  -0.01408  -0.00916   2.18197
   A85        2.02325   0.00071   0.01255   0.00992   0.02167   2.04492
   A86        1.79370  -0.00050  -0.00008  -0.00453  -0.00422   1.78948
   A87        1.83734  -0.00031  -0.00271  -0.00282  -0.00538   1.83196
   A88        1.80713  -0.00024   0.00169  -0.00254  -0.00085   1.80627
   A89        1.74999  -0.00069  -0.00958  -0.00991  -0.01901   1.73098
   A90        2.26766   0.00122   0.00144   0.01256   0.01361   2.28127
    D1        3.12267  -0.00007  -0.00061  -0.00237  -0.00293   3.11974
    D2        1.01730   0.00002   0.00049  -0.00109  -0.00047   1.01684
    D3       -1.01468   0.00000   0.00070  -0.00161  -0.00076  -1.01544
    D4        1.03736  -0.00007  -0.00071  -0.00231  -0.00315   1.03421
    D5       -1.06801   0.00002   0.00039  -0.00103  -0.00069  -1.06870
    D6       -3.09999   0.00000   0.00060  -0.00155  -0.00098  -3.10097
    D7       -1.07905  -0.00003  -0.00047  -0.00163  -0.00221  -1.08125
    D8        3.09877   0.00006   0.00062  -0.00035   0.00025   3.09903
    D9        1.06679   0.00004   0.00084  -0.00087  -0.00004   1.06675
   D10       -1.81108   0.00016   0.00676   0.02366   0.03065  -1.78043
   D11        1.25473   0.00020   0.00710   0.02660   0.03391   1.28864
   D12        0.30312   0.00017   0.00572   0.02353   0.02931   0.33243
   D13       -2.91426   0.00021   0.00606   0.02647   0.03257  -2.88169
   D14        2.32881   0.00013   0.00536   0.02336   0.02878   2.35758
   D15       -0.88857   0.00017   0.00570   0.02631   0.03204  -0.85653
   D16        3.06391  -0.00005   0.00224  -0.00039   0.00177   3.06568
   D17       -0.08323  -0.00019   0.00072  -0.01089  -0.01016  -0.09339
   D18       -0.01212  -0.00011   0.00189  -0.00305  -0.00124  -0.01336
   D19        3.12392  -0.00025   0.00036  -0.01355  -0.01317   3.11076
   D20       -3.07701   0.00005  -0.00100  -0.00075  -0.00170  -3.07871
   D21        0.07389   0.00006  -0.00206   0.00245   0.00040   0.07429
   D22        0.00643   0.00005  -0.00080   0.00138   0.00061   0.00703
   D23       -3.12586   0.00007  -0.00186   0.00457   0.00270  -3.12316
   D24        0.01358   0.00014  -0.00232   0.00367   0.00145   0.01503
   D25       -2.93410  -0.00011   0.00334  -0.00275   0.00073  -2.93337
   D26       -3.12282   0.00026  -0.00089   0.01348   0.01258  -3.11024
   D27        0.21268   0.00002   0.00476   0.00707   0.01187   0.22455
   D28        0.00188   0.00003  -0.00064   0.00088   0.00027   0.00215
   D29       -3.12975  -0.00014  -0.00429  -0.00476  -0.00914  -3.13889
   D30        3.13413   0.00002   0.00042  -0.00233  -0.00184   3.13229
   D31        0.00250  -0.00015  -0.00323  -0.00797  -0.01125  -0.00876
   D32       -0.00931  -0.00010   0.00179  -0.00274  -0.00104  -0.01035
   D33        2.92750  -0.00015  -0.00345   0.00284  -0.00084   2.92666
   D34        3.12217   0.00007   0.00553   0.00298   0.00852   3.13069
   D35       -0.22421   0.00001   0.00029   0.00857   0.00871  -0.21549
   D36        1.12562   0.00004  -0.05329  -0.00886  -0.06226   1.06337
   D37        3.08310  -0.00024  -0.04607  -0.01030  -0.05625   3.02685
   D38       -0.79013   0.00072  -0.04612   0.00021  -0.04590  -0.83603
   D39       -1.77920  -0.00008  -0.04694  -0.01601  -0.06296  -1.84216
   D40        0.17828  -0.00036  -0.03972  -0.01746  -0.05695   0.12133
   D41        2.58823   0.00060  -0.03977  -0.00695  -0.04661   2.54163
   D42       -1.03595   0.00001   0.00064  -0.00297  -0.00227  -1.03822
   D43        1.06634   0.00004   0.00029  -0.00125  -0.00103   1.06532
   D44        3.09593   0.00002  -0.00020  -0.00181  -0.00201   3.09391
   D45       -3.12164   0.00001   0.00049  -0.00305  -0.00262  -3.12426
   D46       -1.01935   0.00004   0.00014  -0.00133  -0.00137  -1.02072
   D47        1.01024   0.00002  -0.00035  -0.00188  -0.00236   1.00788
   D48        1.07888  -0.00006   0.00010  -0.00452  -0.00422   1.07466
   D49       -3.10201  -0.00004  -0.00025  -0.00279  -0.00297  -3.10498
   D50       -1.07243  -0.00006  -0.00074  -0.00335  -0.00396  -1.07639
   D51        1.67649  -0.00018  -0.01506  -0.03486  -0.05018   1.62632
   D52       -1.39348  -0.00025  -0.01718  -0.04258  -0.05995  -1.45343
   D53       -0.43426  -0.00022  -0.01481  -0.03664  -0.05151  -0.48578
   D54        2.77895  -0.00029  -0.01693  -0.04436  -0.06128   2.71766
   D55       -2.45775  -0.00020  -0.01421  -0.03617  -0.05049  -2.50823
   D56        0.75547  -0.00027  -0.01633  -0.04389  -0.06026   0.69521
   D57       -3.07650   0.00011  -0.00467  -0.00181  -0.00633  -3.08282
   D58        0.00678   0.00032  -0.00619   0.01289   0.00669   0.01347
   D59        0.00378   0.00017  -0.00277   0.00478   0.00210   0.00588
   D60        3.08706   0.00037  -0.00430   0.01949   0.01512   3.10218
   D61        3.08338   0.00001   0.00248   0.00622   0.00861   3.09199
   D62       -0.07642   0.00004   0.00269   0.00520   0.00783  -0.06859
   D63       -0.00257  -0.00005   0.00092   0.00018   0.00107  -0.00151
   D64        3.12081  -0.00003   0.00113  -0.00084   0.00028   3.12109
   D65       -0.00367  -0.00023   0.00365  -0.00807  -0.00454  -0.00821
   D66        3.05593   0.00009   0.00453   0.01110   0.01527   3.07119
   D67       -3.09033  -0.00044   0.00499  -0.02213  -0.01706  -3.10738
   D68       -0.03073  -0.00013   0.00587  -0.00297   0.00275  -0.02798
   D69        0.00037  -0.00009   0.00135  -0.00529  -0.00398  -0.00361
   D70        3.12085   0.00014   0.00196   0.00405   0.00603   3.12687
   D71       -3.12295  -0.00011   0.00114  -0.00427  -0.00319  -3.12615
   D72       -0.00248   0.00011   0.00174   0.00508   0.00682   0.00434
   D73        0.00198   0.00019  -0.00302   0.00807   0.00515   0.00713
   D74       -3.04805   0.00000  -0.00345  -0.01245  -0.01582  -3.06387
   D75       -3.11813  -0.00003  -0.00363  -0.00139  -0.00501  -3.12314
   D76        0.11503  -0.00023  -0.00407  -0.02191  -0.02598   0.08905
   D77       -0.69954  -0.00011   0.04599   0.01444   0.06089  -0.63864
   D78       -2.64922   0.00031   0.03974   0.01696   0.05659  -2.59263
   D79        1.26721  -0.00061   0.04243   0.00910   0.05138   1.31859
   D80        2.33832   0.00018   0.04680   0.03813   0.08524   2.42357
   D81        0.38864   0.00060   0.04055   0.04065   0.08094   0.46958
   D82       -1.97811  -0.00031   0.04323   0.03279   0.07573  -1.90238
   D83       -1.06570   0.00002  -0.00107  -0.00077  -0.00171  -1.06741
   D84        3.08824   0.00003  -0.00135  -0.00009  -0.00139   3.08686
   D85        1.06368   0.00000  -0.00093  -0.00094  -0.00175   1.06193
   D86        1.06151  -0.00001  -0.00158  -0.00167  -0.00326   1.05825
   D87       -1.06772  -0.00001  -0.00186  -0.00099  -0.00294  -1.07067
   D88       -3.09228  -0.00004  -0.00145  -0.00184  -0.00331  -3.09560
   D89        3.14018   0.00001  -0.00109  -0.00116  -0.00228   3.13790
   D90        1.01094   0.00001  -0.00137  -0.00049  -0.00196   1.00898
   D91       -1.01361  -0.00002  -0.00096  -0.00134  -0.00233  -1.01594
   D92        0.03799   0.00004  -0.00032   0.00596   0.00557   0.04355
   D93       -3.10155  -0.00004   0.00110   0.00122   0.00219  -3.09936
   D94        2.16991   0.00000   0.00010   0.00495   0.00508   2.17499
   D95       -0.96963  -0.00007   0.00152   0.00021   0.00170  -0.96792
   D96       -2.09333   0.00007  -0.00052   0.00607   0.00554  -2.08779
   D97        1.05032   0.00000   0.00090   0.00134   0.00216   1.05248
   D98        3.14039   0.00007  -0.00016   0.00647   0.00622  -3.13658
   D99        0.01666  -0.00012  -0.00239  -0.00815  -0.01050   0.00616
   D100      -0.00299   0.00013  -0.00138   0.01058   0.00916   0.00617
   D101      -3.12672  -0.00006  -0.00362  -0.00404  -0.00756  -3.13428
   D102       3.14031   0.00000  -0.00064  -0.00202  -0.00258   3.13773
   D103      -0.00283   0.00000  -0.00028  -0.00092  -0.00114  -0.00397
   D104       0.00029  -0.00005   0.00044  -0.00563  -0.00516  -0.00487
   D105       3.14033  -0.00006   0.00081  -0.00453  -0.00372   3.13661
   D106       0.00464  -0.00016   0.00184  -0.01182  -0.00995  -0.00531
   D107       3.11951   0.00000   0.00617   0.00042   0.00707   3.12658
   D108       3.12975   0.00001   0.00394   0.00168   0.00548   3.13523
   D109      -0.03857   0.00017   0.00828   0.01392   0.02250  -0.01606
   D110       0.00264  -0.00005   0.00071  -0.00162  -0.00091   0.00173
   D111       3.14058   0.00002   0.00064   0.00247   0.00316  -3.13944
   D112      -3.13740  -0.00005   0.00034  -0.00272  -0.00236  -3.13976
   D113       0.00054   0.00003   0.00028   0.00137   0.00172   0.00226
   D114      -0.00440   0.00013  -0.00154   0.00811   0.00655   0.00215
   D115      -3.11889  -0.00004  -0.00677  -0.00440  -0.01093  -3.12982
   D116       3.14096   0.00005  -0.00147   0.00389   0.00234  -3.13988
   D117       0.02647  -0.00011  -0.00670  -0.00862  -0.01513   0.01134
   D118      -1.21703  -0.00033  -0.01994  -0.01506  -0.03480  -1.25183
   D119       0.89555   0.00015  -0.00550  -0.00700  -0.01292   0.88264
   D120       2.92265  -0.00028  -0.01686  -0.01571  -0.03268   2.88997
   D121       1.89244  -0.00013  -0.01418  -0.00026  -0.01419   1.87825
   D122      -2.27816   0.00035   0.00026   0.00780   0.00769  -2.27047
   D123      -0.25106  -0.00008  -0.01111  -0.00091  -0.01208  -0.26314
   D124      -1.53020   0.00132   0.01083   0.04928   0.05984  -1.47036
   D125       2.64699   0.00095   0.00214   0.04361   0.04597   2.69296
   D126       0.59607   0.00122   0.00880   0.04955   0.05847   0.65454
   D127       1.69811   0.00111   0.04697   0.05538   0.10203   1.80014
   D128      -0.40789   0.00074   0.03828   0.04971   0.08816  -0.31973
   D129      -2.45881   0.00101   0.04494   0.05565   0.10066  -2.35815
         Item               Value     Threshold  Converged?
 Maximum Force            0.004643     0.000015     NO 
 RMS     Force            0.000448     0.000010     NO 
 Maximum Displacement     0.252160     0.000060     NO 
 RMS     Displacement     0.049187     0.000040     NO 
 Predicted change in Energy=-4.874209D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648139    3.075850
      2          6           0       -3.160939   -3.248118    1.659645
      3          6           0       -1.918062   -2.720371    1.000926
      4          6           0       -1.729508   -1.763262    0.020302
      5          7           0       -0.618873   -3.107191    1.375592
      6          6           0        0.295682   -2.401172    0.652919
      7          7           0       -0.350719   -1.561284   -0.182386
      8          6           0       -2.046020    4.208509    2.700644
      9          6           0       -2.230293    4.247419    1.158525
     10          6           0       -1.205947    3.426315    0.425828
     11          6           0       -1.235150    2.114568   -0.014769
     12          7           0        0.082378    3.880530    0.100513
     13          6           0        0.784175    2.877393   -0.504981
     14          7           0        0.007636    1.778938   -0.586175
     15          6           0        5.226601    0.279532    2.435484
     16          6           0        5.592080   -0.168255    1.005161
     17          6           0        4.401717   -0.264522    0.087988
     18          6           0        3.055162    0.013052    0.269284
     19          7           0        4.500840   -0.701275   -1.243549
     20          6           0        3.265638   -0.688633   -1.822366
     21          7           0        2.355548   -0.257968   -0.923738
     22          1           0       -4.310511   -3.044822    3.504275
     23          1           0       -3.469498   -1.556158    3.033433
     24          1           0       -2.566976   -2.903193    3.762603
     25          1           0       -4.018734   -3.005650    1.023000
     26          1           0       -3.120071   -4.344028    1.721153
     27          1           0       -2.480723   -1.235064   -0.544857
     28          1           0       -0.400013   -3.812847    2.071040
     29          1           0        1.364386   -2.506392    0.742982
     30          1           0       -2.119345    3.182971    3.080818
     31          1           0       -2.826404    4.806710    3.182893
     32          1           0       -1.075549    4.619652    3.005439
     33          1           0       -3.224713    3.863104    0.905214
     34          1           0       -2.201823    5.287240    0.806257
     35          1           0       -2.040230    1.403452    0.079098
     36          1           0        0.430596    4.817736    0.273816
     37          1           0        1.795845    2.969502   -0.865686
     38          1           0        4.771476    1.277727    2.441395
     39          1           0        4.535398   -0.425068    2.914414
     40          1           0        6.130016    0.326217    3.051240
     41          1           0        6.095040   -1.145444    1.046156
     42          1           0        6.320653    0.536110    0.577786
     43          1           0        2.557270    0.379744    1.151709
     44          1           0        5.360815   -0.982836   -1.703438
     45          1           0        3.073753   -0.982778   -2.842244
     46          8           0       -0.718361   -0.038368   -3.016390
     47          1           0       -0.515724   -0.599767   -3.790112
     48          1           0       -1.434621    0.598559   -3.223658
     49         27           0        0.397327   -0.063467   -1.229618
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554174   0.000000
     3  C    2.541673   1.502389   0.000000
     4  C    3.585722   2.634623   1.383196   0.000000
     5  N    3.278516   2.561767   1.406378   2.208273   0.000000
     6  C    4.412839   3.698519   2.263550   2.215520   1.362765
     7  N    4.582509   3.759764   2.280410   1.408168   2.211115
     8  C    6.996080   7.611045   7.135460   6.553355   7.570468
     9  C    7.249577   7.569696   6.976562   6.137966   7.532203
    10  C    6.976132   7.063452   6.214466   5.231661   6.628229
    11  C    6.070728   5.938916   4.987448   3.909371   5.438719
    12  N    7.968271   7.985463   6.955889   5.928047   7.137634
    13  C    7.792897   7.600751   6.395686   5.303791   6.428090
    14  N    6.671882   6.352548   5.144995   3.991574   5.302386
    15  C    9.117418   9.132200   7.880583   7.641568   6.838336
    16  C    9.539982   9.302110   7.931932   7.557754   6.881170
    17  C    8.673496   8.280442   6.841364   6.312110   5.911431
    18  C    7.511604   7.155994   5.721875   5.109829   4.945540
    19  N    9.198990   8.580082   7.093428   6.445337   6.233762
    20  C    8.488379   7.744434   6.242570   5.431550   5.582632
    21  N    7.392860   6.785757   5.294478   4.454751   4.717221
    22  H    1.094966   2.183004   3.477908   4.521288   4.261851
    23  H    1.096128   2.201189   2.809525   3.485601   3.644202
    24  H    1.097518   2.212283   2.842775   4.000701   3.087805
    25  H    2.178218   1.095409   2.120070   2.790966   3.419604
    26  H    2.186552   1.098395   2.144718   3.389235   2.811613
    27  H    3.990310   3.061847   2.216341   1.078296   3.264885
    28  H    3.357318   2.847960   2.154790   3.189652   1.014641
    29  H    5.292587   4.676430   3.299514   3.262927   2.166673
    30  H    5.966719   6.668100   6.262261   5.829576   6.687702
    31  H    7.476454   8.204416   7.889424   7.373580   8.412453
    32  H    7.625984   8.249958   7.655314   7.076743   7.910061
    33  H    6.865376   7.151414   6.712573   5.888523   7.456318
    34  H    8.337824   8.631367   8.015001   7.109879   8.561328
    35  H    5.215571   5.038970   4.227364   3.182465   4.903780
    36  H    8.839875   8.937429   7.928930   6.931078   8.069682
    37  H    8.598052   8.343009   7.046417   5.967591   6.912336
    38  H    9.073592   9.166112   7.925254   7.574437   7.029886
    39  H    8.227284   8.293229   7.111751   7.029629   6.010679
    40  H    9.968340  10.051580   8.846302   8.678976   7.755230
    41  H    9.809884   9.511612   8.166532   7.915657   7.002400
    42  H   10.514943  10.266031   8.869055   8.390649   7.878271
    43  H    6.940570   6.790971   5.446287   4.924329   4.721940
    44  H   10.103969   9.437273   7.957051   7.338462   7.053367
    45  H    8.916416   8.016867   6.535090   5.645763   5.994895
    46  O    7.143739   6.175272   4.977072   3.635818   5.358832
    47  H    7.717865   6.611413   5.423795   4.164883   5.743023
    48  H    7.350219   6.451647   5.394081   4.023485   5.962477
    49  Co   6.286300   5.581317   4.170790   2.995835   4.133285
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349437   0.000000
     8  C    7.305110   6.669064   0.000000
     9  C    7.130214   6.250750   1.553577   0.000000
    10  C    6.022132   5.096811   2.548007   1.503443   0.000000
    11  C    4.814682   3.784468   3.523574   2.629826   1.384073
    12  N    6.309551   5.466346   3.376141   2.569521   1.404251
    13  C    5.426104   4.592810   4.478606   3.705569   2.264576
    14  N    4.369399   3.383570   4.574221   3.761077   2.282714
    15  C    5.888776   6.430268   8.270320   8.542834   7.437650
    16  C    5.758631   6.218332   8.965004   8.983942   7.711662
    17  C    4.663041   4.933594   8.270870   8.092417   6.721779
    18  C    3.686514   3.779228   7.038141   6.830567   5.461860
    19  N    4.916259   5.040170   9.084273   8.692967   7.238179
    20  C    4.228530   4.065599   8.523692   7.965901   6.479371
    21  N    3.364851   3.093884   7.242884   6.757534   5.299011
    22  H    5.455413   5.610019   7.640979   7.937672   7.809659
    23  H    4.534035   4.479765   5.947135   6.223537   6.062038
    24  H    4.256402   4.719687   7.209400   7.617468   7.283484
    25  H    4.372247   4.122315   7.664866   7.471539   7.045464
    26  H    4.072245   4.363076   8.675187   8.655704   8.106785
    27  H    3.240818   2.185114   6.352538   5.746464   4.929071
    28  H    2.118463   3.185890   8.212666   8.315678   7.467377
    29  H    1.077642   2.165900   7.781594   7.662138   6.473347
    30  H    6.550550   6.023661   1.096192   2.200130   2.818242
    31  H    8.252379   7.616132   1.095175   2.183167   3.483214
    32  H    7.530378   6.992251   1.097156   2.209770   2.845251
    33  H    7.190132   6.234316   2.175360   1.095781   2.120380
    34  H    8.085340   7.162840   2.185552   1.098239   2.144653
    35  H    4.501214   3.422351   3.839385   3.047857   2.215451
    36  H    7.230115   6.442862   3.520551   2.861521   2.153470
    37  H    5.779342   5.059907   5.386444   4.684046   3.299612
    38  H    6.063471   6.417249   7.425290   7.712949   6.663972
    39  H    5.195627   5.895362   8.051757   8.407726   7.347738
    40  H    6.872413   7.484579   9.057741   9.426185   8.385687
    41  H    5.946768   6.574956   9.883268   9.920018   8.636561
    42  H    6.703249   7.034496   9.380526   9.339687   8.063875
    43  H    3.618987   3.742164   6.184571   6.154650   4.895947
    44  H    5.763651   5.938841  10.060179   9.652529   8.191260
    45  H    4.684623   4.374531   9.158883   8.455413   6.959613
    46  O    4.480508   3.238211   7.244524   6.171210   4.908221
    47  H    4.862506   3.737302   8.221389   7.136103   5.870255
    48  H    5.198094   3.884469   6.964403   5.757674   4.622472
    49  Co   3.003190   1.974772   6.298149   5.584921   4.182052
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206307   0.000000
    13  C    2.213568   1.365806   0.000000
    14  N    1.408427   2.212197   1.347668   0.000000
    15  C    7.150197   6.699426   5.927087   6.214197   0.000000
    16  C    7.270667   6.896946   5.888332   6.124535   1.542696
    17  C    6.119224   5.986510   4.828028   4.892666   2.546992
    18  C    4.785794   4.880913   3.736484   3.624579   3.078731
    19  N    6.506954   6.505555   5.212096   5.174213   3.876080
    20  C    5.602002   5.891338   4.539791   4.269854   4.786649
    21  N    4.398666   4.831517   3.532005   3.126600   4.451542
    22  H    6.961381   8.879390   8.780808   7.658122  10.156287
    23  H    5.268593   7.125687   7.090167   6.026183   8.907830
    24  H    6.420297   8.151617   7.928281   6.889328   8.522372
    25  H    5.919623   8.067811   7.746796   6.457041   9.912808
    26  H    6.948367   8.973600   8.505746   7.252380   9.568412
    27  H    3.612822   5.758063   5.251043   3.908689   8.401148
    28  H    6.338951   7.956364   7.266188   6.204436   6.967006
    29  H    5.355842   6.545922   5.556905   4.687375   5.053973
    30  H    3.392042   3.770463   4.624042   4.465669   7.925235
    31  H    4.472668   4.338189   5.509897   5.604022   9.268487
    32  H    3.927159   3.213361   4.337867   4.705597   7.673238
    33  H    2.803946   3.403630   4.362506   4.125054   9.306365
    34  H    3.416781   2.773893   4.054984   4.373644   9.105658
    35  H    1.078263   3.262183   3.238968   2.185711   7.721567
    36  H    3.188277   1.014714   2.120489   3.186342   6.947645
    37  H    3.262193   2.167829   1.077993   2.166394   5.468432
    38  H    6.543133   5.851662   5.209474   5.666706   1.097073
    39  H    6.951912   6.803352   6.055591   6.132894   1.097086
    40  H    8.175835   7.610116   6.908923   7.268062   1.094300
    41  H    8.092275   7.893463   6.840652   6.947877   2.171399
    42  H    7.741628   7.094295   6.107911   6.538625   2.171134
    43  H    4.330442   4.414250   3.482346   3.388011   2.963689
    44  H    7.480125   7.400572   6.106005   6.126353   4.329234
    45  H    6.012886   6.423387   5.060225   4.702977   5.838031
    46  O    3.729870   5.070900   4.131156   3.120195   8.072581
    47  H    4.705146   5.963870   4.957062   4.024594   8.515017
    48  H    3.554580   4.911490   4.184178   3.229507   8.746402
    49  Co   2.980716   4.174153   3.053425   1.990058   6.072275
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505801   0.000000
    18  C    2.647705   1.386769   0.000000
    19  N    2.555702   1.404838   2.211089   0.000000
    20  C    3.698383   2.262741   2.216227   1.364153   0.000000
    21  N    3.768798   2.282639   1.409331   2.213838   1.349544
    22  H   10.610444   9.762378   8.606329  10.279784   9.556295
    23  H    9.388948   8.502941   7.257694   9.085686   8.348259
    24  H    9.036236   8.308313   7.232993   8.936667   8.373501
    25  H   10.020922   8.904608   7.727914   9.112109   8.156393
    26  H    9.687688   8.711309   7.695815   8.951949   8.166744
    27  H    8.289197   6.979286   5.732944   7.036713   5.911961
    28  H    7.093964   6.291242   5.460958   6.684815   6.193248
    29  H    4.838287   3.831499   3.070947   4.128208   3.674237
    30  H    8.660551   7.960308   6.687947   8.809902   8.247944
    31  H   10.018167   9.356365   8.127797  10.179381   9.610639
    32  H    8.448813   7.897286   6.765358   8.801266   8.386388
    33  H    9.695240   8.710201   7.393520   9.226858   8.383475
    34  H    9.515614   8.657062   7.466009   9.218987   8.515506
    35  H    7.847294   6.654390   5.285111   6.997491   6.012040
    36  H    7.213590   6.452416   5.474792   7.023444   6.538466
    37  H    5.268490   4.261335   3.408024   4.575411   4.056782
    38  H    2.197049   2.837918   3.043551   4.191480   4.930900
    39  H    2.197220   2.834137   3.062639   4.167270   4.911093
    40  H    2.172629   3.480927   4.158375   4.706928   5.743397
    41  H    1.099794   2.135755   3.344623   2.825157   4.054949
    42  H    1.099818   2.136171   3.321475   2.856589   4.073554
    43  H    3.087370   2.224538   1.077512   3.268536   3.238569
    44  H    2.837875   2.155238   3.193660   1.015052   2.119072
    45  H    4.669898   3.296307   3.267052   2.161400   1.078654
    46  O    7.484077   5.991954   5.003776   5.551799   4.209606
    47  H    7.777282   6.271624   5.441091   5.626828   4.263639
    48  H    8.236834   6.765704   5.718532   6.390625   5.070790
    49  Co   5.656031   4.220386   3.052319   4.152808   2.994895
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.474090   0.000000
    23  H    7.160702   1.773448   0.000000
    24  H    7.293164   1.768250   1.777846   0.000000
    25  H    7.209093   2.498679   2.538608   3.102180   0.000000
    26  H    7.326236   2.506912   3.101032   2.559187   1.756778
    27  H    4.948514   4.797793   3.726249   4.619989   2.821104
    28  H    5.403608   4.235094   3.929450   2.895614   3.852933
    29  H    2.969136   6.333965   5.432821   4.973044   5.413470
    30  H    6.921069   6.615583   4.927931   6.140570   6.792741
    31  H    8.328746   7.997025   6.397029   7.736017   8.192664
    32  H    7.141571   8.334145   6.623624   7.706545   8.410566
    33  H    7.174093   7.460129   5.827318   7.374284   6.915499
    34  H    7.383214   9.008281   7.307489   8.715302   8.492359
    35  H    4.805087   6.055837   4.419298   5.691472   4.923983
    36  H    5.558988   9.733128   7.965723   8.987202   9.031234
    37  H    3.276156   9.620616   7.962949   8.657009   8.548620
    38  H    4.418052  10.114180   8.734704   8.548599   9.880635
    39  H    4.417134   9.244520   8.085288   7.569956   9.132909
    40  H    5.512561  10.980609   9.782348   9.304450  10.872545
    41  H    4.318784  10.859350   9.777440   9.246582  10.283449
    42  H    4.313605  11.593493  10.307999  10.047975  10.938245
    43  H    2.180561   8.026745   6.603827   6.622109   7.397384
    44  H    3.188259  11.176163  10.036985   9.819126   9.975028
    45  H    2.172978   9.952773   8.812858   8.895494   8.326794
    46  O    3.725095   8.028785   6.817096   7.588105   6.001158
    47  H    4.071502   8.578275   7.496681   8.158241   6.420701
    48  H    4.515379   8.173742   6.923490   7.896349   6.140201
    49  Co   1.991488   7.311769   5.945928   6.463235   5.764749
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.899900   0.000000
    28  H    2.793436   4.221047   0.000000
    29  H    4.944095   4.249668   2.565866   0.000000
    30  H    7.714004   5.726705   7.274423   7.068997   0.000000
    31  H    9.271403   7.107647   9.023322   8.774813   1.773944
    32  H    9.283157   6.989765   8.510962   7.864636   1.777426
    33  H    8.248256   5.352341   8.261858   7.852174   2.533313
    34  H    9.718103   6.666614   9.362573   8.571030   3.099738
    35  H    6.074202   2.746839   5.819615   5.226762   3.490454
    36  H    9.931764   6.766269   8.854766   7.398306   4.129639
    37  H    9.183990   6.005859   7.710150   5.723582   5.563198
    38  H    9.715935   8.235667   7.266045   5.367721   7.177898
    39  H    8.682645   7.864388   6.045379   4.370622   7.571740
    40  H   10.447221   9.461202   7.793198   6.005244   8.730056
    41  H    9.777772   8.722561   7.095854   4.931854   9.505322
    42  H   10.688793   9.047741   8.143132   5.817963   9.192639
    43  H    7.407461   5.555836   5.212342   3.149573   5.783621
    44  H    9.744273   7.930678   7.445992   4.927235   9.807949
    45  H    8.395597   6.016132   6.649565   4.254079   8.910915
    46  O    6.837486   3.262894   6.342711   4.955992   7.036742
    47  H    7.153751   3.846623   6.685086   5.264882   8.005648
    48  H    7.191735   3.410642   6.968841   5.762759   6.847953
    49  Co   6.277128   3.181935   5.058453   3.285460   5.954230
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769739   0.000000
    33  H    2.497371   3.098744   0.000000
    34  H    2.503879   2.559408   1.756205   0.000000
    35  H    4.672662   4.453989   2.852254   3.954577   0.000000
    36  H    4.367024   3.125616   3.830309   2.726456   4.219032
    37  H    6.413385   5.094458   5.398204   4.914128   4.249777
    38  H    8.410191   6.758276   8.543012   8.208335   7.210797
    39  H    9.035470   7.545874   9.090909   9.081021   7.390628
    40  H   10.015469   8.387839  10.228683   9.953454   8.760536
    41  H   10.935536   9.407043  10.581267  10.501186   8.579900
    42  H   10.425606   8.790485  10.113857   9.760023   8.420531
    43  H    7.260006   5.883070   6.754693   6.844839   4.830681
    44  H   11.154624   9.746188  10.198014  10.139325   7.977925
    45  H   10.228993   9.099413   8.786164   8.969748   6.354617
    46  O    8.145535   7.621493   6.073077   6.721264   3.661725
    47  H    9.120967   8.586924   7.021533   7.656787   4.616037
    48  H    7.790346   7.422922   5.559611   6.229972   3.452943
    49  Co   7.319926   6.483569   5.752794   6.287323   3.131497
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564827   0.000000
    38  H    6.006104   4.759544   0.000000
    39  H    7.163040   5.772123   1.782973   0.000000
    40  H    7.769891   6.412043   1.767177   1.768038   0.000000
    41  H    8.260868   6.250679   3.093586   2.538072   2.487442
    42  H    7.288174   5.336562   2.534361   3.093676   2.489653
    43  H    4.998921   3.369940   2.715212   2.769087   4.046678
    44  H    7.865318   5.388118   4.757847   4.724085   4.991218
    45  H    7.095214   4.600038   5.992411   5.965447   6.766636
    46  O    5.977232   4.471470   7.852250   7.932588   9.156928
    47  H    6.838156   5.160940   8.385174   8.396131   9.582661
    48  H    5.789025   4.649442   8.430286   8.623506   9.832204
    49  Co   5.107598   3.359643   5.865860   5.867486   7.165287
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760084   0.000000
    43  H    3.853979   3.810104   0.000000
    44  H    2.850578   2.903871   4.227097   0.000000
    45  H    4.926895   4.954391   4.251456   2.554904   0.000000
    46  O    8.009515   7.924383   5.317670   6.290647   3.911823
    47  H    8.209108   8.191752   5.901213   6.247772   3.732223
    48  H    8.829986   8.637080   5.926795   7.140716   4.792862
    49  Co   6.230069   6.221897   3.245382   5.070105   3.257139
                   46         47         48         49
    46  O    0.000000
    47  H    0.977178   0.000000
    48  H    0.980645   1.612832   0.000000
    49  Co   2.106642   2.770814   2.787562   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.297624   -2.905000    2.014252
      2          6           0       -3.796009   -3.451285    0.648451
      3          6           0       -2.455435   -2.893084    0.263167
      4          6           0       -2.091752   -1.899563   -0.627835
      5          7           0       -1.249143   -3.286534    0.869760
      6          6           0       -0.220381   -2.549572    0.364128
      7          7           0       -0.702462   -1.682962   -0.551059
      8          6           0       -2.996857    3.967805    2.147273
      9          6           0       -2.878405    4.062440    0.601112
     10          6           0       -1.721137    3.274285    0.053495
     11          6           0       -1.647953    1.979497   -0.430062
     12          7           0       -0.399867    3.746981    0.001299
     13          6           0        0.418557    2.770530   -0.490791
     14          7           0       -0.313768    1.671705   -0.760038
     15          6           0        4.236628    0.089840    3.165245
     16          6           0        4.878597   -0.303085    1.818620
     17          6           0        3.890443   -0.371855    0.684487
     18          6           0        2.531001   -0.108278    0.609825
     19          7           0        4.251821   -0.758799   -0.616763
     20          6           0        3.152587   -0.731420   -1.424133
     21          7           0        2.079967   -0.338932   -0.705310
     22          1           0       -5.284554   -3.322078    2.240005
     23          1           0       -4.386533   -1.812664    1.994347
     24          1           0       -3.626343   -3.180809    2.837572
     25          1           0       -4.516662   -3.190111   -0.134088
     26          1           0       -3.754336   -4.548483    0.678285
     27          1           0       -2.725287   -1.354922   -1.309539
     28          1           0       -1.160900   -4.016125    1.569337
     29          1           0        0.811665   -2.652368    0.656746
     30          1           0       -3.129987    2.928603    2.469718
     31          1           0       -3.863410    4.543717    2.489062
     32          1           0       -2.109273    4.372595    2.649360
     33          1           0       -3.799816    3.682439    0.145770
     34          1           0       -2.794872    5.114652    0.297792
     35          1           0       -2.447078    1.261153   -0.519683
     36          1           0       -0.103571    4.679010    0.271810
     37          1           0        1.479819    2.881206   -0.644221
     38          1           0        3.776732    1.084716    3.117437
     39          1           0        3.474291   -0.635555    3.475474
     40          1           0        5.002514    0.118630    3.946322
     41          1           0        5.376036   -1.278441    1.922454
     42          1           0        5.667573    0.420376    1.566193
     43          1           0        1.866628    0.223060    1.390757
     44          1           0        5.188183   -1.018691   -0.910043
     45          1           0        3.166201   -0.988861   -2.471527
     46          8           0       -0.531153   -0.058796   -3.347261
     47          1           0       -0.175101   -0.590271   -4.085935
     48          1           0       -1.201294    0.581520   -3.667529
     49         27           0        0.216267   -0.143692   -1.379497
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1984930      0.1619605      0.1225007
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2164.5896683607 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13170 LenP2D=   51893.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002686   -0.001847   -0.000129 Ang=  -0.37 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5855 S= 0.8548
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.50D-02 DF= -2.04D-06 DXR=  5.25D-02 DFR=  2.76D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX=  2.72D-02 DF= -1.93D-06 DXR=  8.31D-02 DFR=  6.95D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -2.32D-02 DF= -1.35D-06 DXR=  8.38D-02 DFR=  7.07D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  4 and  5.
     Minimum is close to point  5 DX= -1.67D-01 DF= -3.14D-06 DXR=  8.21D-02 DFR=  7.36D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
     Minimum is close to point  3 DX= -9.75D-03 DF= -6.06D-08 DXR=  5.12D-02 DFR=  2.63D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.74D-05 Max=1.59D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.18D-05 Max=8.05D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=7.34D-06 Max=3.08D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.57D-06 Max=3.05D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.47D-06 Max=2.13D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.70D-06 Max=1.88D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.79D-06 Max=9.85D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.24D-06 Max=9.29D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.11D-06 Max=1.25D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.61D-06 Max=9.44D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.03D-06 Max=3.96D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.02D-06 Max=5.27D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=8.27D-07 Max=4.20D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=6.92D-07 Max=3.42D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=5.06D-07 Max=2.42D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.13D-07 Max=3.07D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.40D-07 Max=1.22D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.19D-07 Max=8.79D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.36D-07 Max=4.63D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.33D-07 Max=6.42D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=9.66D-08 Max=3.86D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=5.57D-08 Max=1.84D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.68D-08 Max=1.59D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.65D-08 Max=1.19D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.24D-08 Max=9.50D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.01D-08 Max=3.75D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.74D-09 Max=2.26D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=4.53D-09 Max=1.56D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
     Minimum is close to point  2 DX=  2.12D-03 DF= -1.76D-10 DXR=  2.11D-03 DFR=  4.47D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.62D-07 Max=2.26D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.89D-07 Max=2.49D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.68D-07 Max=1.51D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.33D-07 Max=6.71D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.36D-07 Max=5.97D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.62D-08 Max=4.20D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.05D-07 Max=4.47D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.08D-08 Max=5.25D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.68D-08 Max=3.34D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.89D-08 Max=1.67D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.08D-08 Max=1.66D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.17D-08 Max=1.36D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.30D-08 Max=1.46D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.86D-08 Max=6.40D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.37D-08 Max=5.91D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.03D-08 Max=5.78D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.62D-09 Max=1.88D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.81D-09 Max=1.41D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.10D-09 Max=1.33D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.21D-09 Max=1.12D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.49D-09 Max=5.25D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.30D-09 Max=5.78D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=9.55D-10 Max=5.56D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.44D-10 Max=1.83D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.93D-10 Max=1.57D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.46D-10 Max=1.10D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.25D-10 Max=8.63D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=9.30D-11 Max=2.60D-09 NDo=     1
 Linear equations converged to 3.935D-10 3.935D-09 after    27 iterations.
 SCF Done:  E(UB3LYP) =  -1135.52799419     a.u. after   11 cycles
            Convg  =    0.3162D-06                    79 Fock formations.
              S**2 =  1.5808                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5808 S= 0.8531
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.5808,   after     0.7561
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13170 LenP2D=   51893.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000060381    0.000165547   -0.000020303
      3        6           0.000669116   -0.000799809    0.000173735
      4        6          -0.000305492    0.000751068   -0.000709521
      5        7          -0.000471642    0.000117530   -0.000177015
      6        6          -0.000623341    0.000196396    0.000022320
      7        7           0.002128763    0.000126245    0.000020890
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000013860    0.000088838    0.000136803
     10        6           0.000306909    0.000196453   -0.000502733
     11        6          -0.000120735   -0.000617592    0.000595901
     12        7          -0.000369430    0.000253476   -0.000357384
     13        6          -0.000548878   -0.000000856    0.000176553
     14        7           0.000744443   -0.000670273   -0.000136765
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000051900    0.000091797   -0.000101098
     17        6           0.000370363    0.000232605   -0.000323808
     18        6          -0.000614092   -0.000562175   -0.000003187
     19        7          -0.000029047   -0.000055583    0.000371491
     20        6           0.000092907   -0.000022314    0.000519243
     21        7          -0.000731405    0.000928995   -0.000322837
     22        1          -0.000045577    0.000010373   -0.000042147
     23        1          -0.000024326    0.000095565    0.000019411
     24        1          -0.000033503    0.000041132   -0.000096821
     25        1          -0.000000582   -0.000139154   -0.000082304
     26        1           0.000085654    0.000053096    0.000167371
     27        1           0.000070332   -0.000154140    0.000011014
     28        1           0.000069115   -0.000148222    0.000003427
     29        1          -0.000176627   -0.000060412    0.000145563
     30        1          -0.000009655   -0.000029672    0.000043074
     31        1          -0.000025053   -0.000047906   -0.000083534
     32        1          -0.000031044   -0.000062595   -0.000066544
     33        1          -0.000048187    0.000137973   -0.000094136
     34        1           0.000204939    0.000014781    0.000131621
     35        1          -0.000106385    0.000118687   -0.000183073
     36        1           0.000037690    0.000107964    0.000062187
     37        1           0.000014039    0.000063818    0.000294066
     38        1           0.000014747    0.000017456    0.000004117
     39        1           0.000030959   -0.000015927   -0.000008354
     40        1           0.000009451   -0.000001054    0.000007282
     41        1          -0.000015302    0.000022556   -0.000003653
     42        1           0.000002609   -0.000008062    0.000044250
     43        1           0.000161690   -0.000048104    0.000001802
     44        1           0.000069503   -0.000003676   -0.000008342
     45        1           0.000002919   -0.000007715    0.000026066
     46        8           0.001018502    0.002504414    0.002603109
     47        1          -0.002209223   -0.001762877    0.000282671
     48        1           0.003240392   -0.000476761    0.000937501
     49       27          -0.002784394   -0.000558979   -0.003689797
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003689797 RMS     0.000686571

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004325118 RMS     0.000440948
 Search for a local minimum.
 Step number   7 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -7.00D-04 DEPred=-4.87D-04 R= 1.44D+00
 TightC=F SS=  1.41D+00  RLast= 3.46D-01 DXNew= 2.7311D+00 1.0393D+00
 Trust test= 1.44D+00 RLast= 3.46D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00212   0.00230   0.00230   0.00231   0.00720
     Eigenvalues ---    0.00758   0.00878   0.01042   0.01147   0.01381
     Eigenvalues ---    0.01429   0.01445   0.01587   0.01668   0.01783
     Eigenvalues ---    0.01835   0.01851   0.01866   0.01900   0.01925
     Eigenvalues ---    0.01970   0.01987   0.02114   0.02130   0.02182
     Eigenvalues ---    0.02277   0.02284   0.02334   0.02751   0.03032
     Eigenvalues ---    0.03876   0.03922   0.04041   0.04381   0.05134
     Eigenvalues ---    0.05303   0.05323   0.05345   0.05359   0.05385
     Eigenvalues ---    0.05463   0.05557   0.05558   0.05568   0.07566
     Eigenvalues ---    0.09041   0.09409   0.09467   0.09513   0.10164
     Eigenvalues ---    0.11502   0.11735   0.12612   0.12860   0.12936
     Eigenvalues ---    0.12997   0.14868   0.15991   0.15994   0.15996
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16006   0.16016   0.16053
     Eigenvalues ---    0.16448   0.16533   0.18113   0.21131   0.22114
     Eigenvalues ---    0.22581   0.22739   0.22775   0.23135   0.23308
     Eigenvalues ---    0.23616   0.23753   0.24214   0.24827   0.24887
     Eigenvalues ---    0.24924   0.27390   0.27430   0.28016   0.31804
     Eigenvalues ---    0.32001   0.32158   0.33710   0.33717   0.33762
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34096   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34256   0.34391   0.35716   0.36004   0.36195
     Eigenvalues ---    0.36318   0.36346   0.36361   0.39436   0.39466
     Eigenvalues ---    0.40265   0.42769   0.42853   0.43069   0.45250
     Eigenvalues ---    0.45416   0.45425   0.45524   0.45577   0.45619
     Eigenvalues ---    0.49300   0.49609   0.49772   0.49916   0.53520
     Eigenvalues ---    0.54296   0.54584   0.549681000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4
 RFO step:  Lambda=-2.26894424D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.74494    0.00000    0.00358    0.25148
 Iteration  1 RMS(Cart)=  0.09811558 RMS(Int)=  0.00803359
 Iteration  2 RMS(Cart)=  0.00890913 RMS(Int)=  0.00050949
 Iteration  3 RMS(Cart)=  0.00023267 RMS(Int)=  0.00045665
 New curvilinear step failed, DQL= 2.54D-06 SP=-8.59D-03.
 ITry= 1 IFail=1 DXMaxC= 4.60D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08535926 RMS(Int)=  0.00481521
 Iteration  2 RMS(Cart)=  0.00558717 RMS(Int)=  0.00043590
 Iteration  3 RMS(Cart)=  0.00008519 RMS(Int)=  0.00042794
 New curvilinear step failed, DQL= 3.64D-07 SP=-3.11D-02.
 ITry= 2 IFail=1 DXMaxC= 4.10D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07256044 RMS(Int)=  0.00290791
 Iteration  2 RMS(Cart)=  0.00351408 RMS(Int)=  0.00040575
 Iteration  3 RMS(Cart)=  0.00002413 RMS(Int)=  0.00040510
 New curvilinear step failed, DQL= 4.66D-06 SP=-3.92D-04.
 ITry= 3 IFail=1 DXMaxC= 3.64D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05913133 RMS(Int)=  0.00206383
 Iteration  2 RMS(Cart)=  0.00241414 RMS(Int)=  0.00038662
 Iteration  3 RMS(Cart)=  0.00001193 RMS(Int)=  0.00038645
 New curvilinear step failed, DQL= 5.86D-06 SP=-3.82D-04.
 ITry= 4 IFail=1 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04653590 RMS(Int)=  0.00139542
 Iteration  2 RMS(Cart)=  0.00156543 RMS(Int)=  0.00037034
 Iteration  3 RMS(Cart)=  0.00000501 RMS(Int)=  0.00037031
 Iteration  4 RMS(Cart)=  0.00000053 RMS(Int)=  0.00037031
 ITry= 5 IFail=0 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00003   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00426   0.00008   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251  -0.00015   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00006   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95293   0.00001  -0.00001   0.00000   0.00000   7.95293
    Z8        5.10348  -0.00007   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00000   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93696   0.00006   0.00029  -0.00065  -0.00044   2.93652
    R2        2.06919   0.00002  -0.00001   0.00005   0.00000   2.06918
    R3        2.07138   0.00010  -0.00002   0.00041   0.00063   2.07201
    R4        2.07401  -0.00010  -0.00002  -0.00042  -0.00047   2.07353
    R5        2.83910   0.00003  -0.00031   0.00064   0.00008   2.83919
    R6        2.07002   0.00002  -0.00008   0.00072   0.00035   2.07037
    R7        2.07567  -0.00004   0.00003  -0.00077  -0.00043   2.07523
    R8        2.61386   0.00045   0.00070   0.00146   0.00204   2.61590
    R9        2.65767  -0.00060  -0.00153  -0.00007  -0.00180   2.65587
   R10        2.66105   0.00009   0.00067  -0.00146   0.00004   2.66109
   R11        2.03768  -0.00013  -0.00048   0.00066  -0.00008   2.03760
   R12        2.57525  -0.00005  -0.00050   0.00245   0.00065   2.57590
   R13        1.91739   0.00012   0.00021  -0.00028   0.00004   1.91744
   R14        2.55007  -0.00021  -0.00046  -0.00227  -0.00180   2.54827
   R15        2.03645  -0.00016  -0.00046  -0.00006  -0.00049   2.03595
   R16        3.73178  -0.00085  -0.00840   0.02258   0.00539   3.73717
   R17        2.93584  -0.00004   0.00025  -0.00137  -0.00066   2.93518
   R18        2.07150   0.00004  -0.00029   0.00099   0.00077   2.07227
   R19        2.06958  -0.00005   0.00007  -0.00049  -0.00041   2.06917
   R20        2.07333  -0.00007   0.00015  -0.00084  -0.00059   2.07273
   R21        2.84110   0.00009  -0.00072   0.00361   0.00163   2.84272
   R22        2.07073   0.00002  -0.00017   0.00089   0.00037   2.07109
   R23        2.07537  -0.00002   0.00002  -0.00027  -0.00015   2.07522
   R24        2.61552   0.00028  -0.00017   0.00331   0.00248   2.61800
   R25        2.65365  -0.00040   0.00002  -0.00433  -0.00284   2.65081
   R26        2.66154   0.00032  -0.00002   0.00415   0.00288   2.66442
   R27        2.03762  -0.00001   0.00011  -0.00093  -0.00045   2.03717
   R28        2.58100  -0.00004  -0.00122   0.00493   0.00136   2.58236
   R29        1.91753   0.00012   0.00021  -0.00026   0.00005   1.91758
   R30        2.54672   0.00003   0.00086  -0.00551  -0.00243   2.54429
   R31        2.03711  -0.00008  -0.00030   0.00029  -0.00013   2.03698
   R32        3.76066  -0.00040  -0.00627   0.02938   0.01177   3.77244
   R33        2.91527  -0.00002   0.00011   0.00056   0.00055   2.91583
   R34        2.07317   0.00001   0.00004   0.00000   0.00000   2.07317
   R35        2.07319  -0.00001   0.00020  -0.00040  -0.00026   2.07293
   R36        2.06793   0.00001  -0.00006  -0.00004   0.00011   2.06803
   R37        2.84555   0.00004  -0.00039   0.00007  -0.00054   2.84501
   R38        2.07831  -0.00003  -0.00011   0.00006  -0.00007   2.07824
   R39        2.07835  -0.00002  -0.00009   0.00005  -0.00006   2.07830
   R40        2.62061   0.00032  -0.00028   0.00067  -0.00021   2.62040
   R41        2.65476  -0.00044  -0.00119   0.00186   0.00002   2.65478
   R42        2.66325  -0.00002   0.00136  -0.00796  -0.00370   2.65955
   R43        2.03620  -0.00009  -0.00016  -0.00049  -0.00045   2.03575
   R44        2.57787   0.00005   0.00015   0.00219   0.00163   2.57950
   R45        1.91817   0.00006   0.00018  -0.00049  -0.00012   1.91805
   R46        2.55027  -0.00014  -0.00117   0.00198   0.00003   2.55030
   R47        2.03836  -0.00002  -0.00006  -0.00003  -0.00008   2.03828
   R48        3.76337  -0.00060  -0.00622   0.01717   0.00385   3.76722
   R49        1.84660   0.00033   0.00090  -0.00152  -0.00001   1.84659
   R50        1.85315  -0.00287  -0.00713   0.00930  -0.00155   1.85160
   R51        3.98098  -0.00433  -0.01353  -0.07919  -0.06105   3.91993
    A1        1.91581  -0.00005  -0.00028   0.00031   0.00002   1.91583
    A2        1.93960   0.00004   0.00041  -0.00103  -0.00032   1.93928
    A3        1.95358  -0.00004  -0.00008  -0.00064  -0.00024   1.95334
    A4        1.88622  -0.00001  -0.00016   0.00049  -0.00012   1.88610
    A5        1.87643   0.00006  -0.00008   0.00206   0.00130   1.87773
    A6        1.88985   0.00000   0.00017  -0.00107  -0.00060   1.88925
    A7        1.96358   0.00008  -0.00127   0.00217   0.00024   1.96382
    A8        1.90885   0.00000   0.00092   0.00018   0.00124   1.91009
    A9        1.91717  -0.00006  -0.00052  -0.00122  -0.00160   1.91557
   A10        1.89151  -0.00001   0.00137  -0.00343  -0.00075   1.89076
   A11        1.92224  -0.00003  -0.00048   0.00116   0.00018   1.92241
   A12        1.85723   0.00002   0.00009   0.00105   0.00074   1.85797
   A13        2.30054  -0.00009   0.00205  -0.00990  -0.00325   2.29729
   A14        2.15411   0.00002  -0.00245   0.00922   0.00239   2.15650
   A15        1.82685   0.00007   0.00027   0.00039   0.00056   1.82741
   A16        1.91216  -0.00014  -0.00034  -0.00113  -0.00121   1.91095
   A17        2.23389   0.00004  -0.00075   0.00197   0.00048   2.23438
   A18        2.13700   0.00010   0.00113  -0.00127   0.00042   2.13742
   A19        1.91366   0.00000  -0.00002  -0.00069  -0.00042   1.91324
   A20        2.18114   0.00004   0.00048  -0.00038   0.00024   2.18138
   A21        2.18833  -0.00004  -0.00047   0.00101   0.00013   2.18846
   A22        1.90629   0.00023   0.00076  -0.00072   0.00059   1.90689
   A23        2.17807  -0.00028  -0.00180   0.00052  -0.00158   2.17649
   A24        2.19882   0.00006   0.00094   0.00022   0.00097   2.19979
   A25        1.86570  -0.00015  -0.00067   0.00218   0.00049   1.86619
   A26        2.16039  -0.00087  -0.00249  -0.00803  -0.00599   2.15439
   A27        2.23812   0.00105   0.00405   0.00694   0.00712   2.24523
   A28        1.93880   0.00006   0.00041  -0.00047  -0.00010   1.93870
   A29        1.91654  -0.00010  -0.00056   0.00037  -0.00021   1.91633
   A30        1.95119  -0.00005   0.00034  -0.00242  -0.00095   1.95024
   A31        1.88665   0.00001  -0.00008   0.00021  -0.00014   1.88651
   A32        1.88957   0.00000   0.00040  -0.00179  -0.00083   1.88874
   A33        1.87892   0.00009  -0.00054   0.00429   0.00232   1.88124
   A34        1.97062   0.00008  -0.00200   0.00634   0.00232   1.97294
   A35        1.90532  -0.00009   0.00049  -0.00117  -0.00005   1.90527
   A36        1.91668   0.00001   0.00025  -0.00252  -0.00175   1.91494
   A37        1.89031   0.00005   0.00073   0.00118   0.00130   1.89161
   A38        1.92103  -0.00008   0.00027  -0.00399  -0.00225   1.91878
   A39        1.85609   0.00003   0.00040  -0.00013   0.00038   1.85647
   A40        2.28945   0.00013   0.00200  -0.00280   0.00119   2.29064
   A41        2.16679  -0.00029  -0.00260   0.00259  -0.00191   2.16488
   A42        1.82571   0.00016   0.00029   0.00075   0.00079   1.82650
   A43        1.91387  -0.00010   0.00029  -0.00278  -0.00166   1.91221
   A44        2.23075   0.00000  -0.00264   0.01235   0.00476   2.23551
   A45        2.13766   0.00011   0.00242  -0.00794  -0.00236   2.13531
   A46        1.91405  -0.00008  -0.00056   0.00092   0.00005   1.91409
   A47        2.18221   0.00002   0.00028  -0.00079  -0.00023   2.18198
   A48        2.18676   0.00006   0.00029  -0.00001   0.00025   2.18701
   A49        1.90634   0.00029   0.00108  -0.00085   0.00089   1.90723
   A50        2.17463  -0.00030  -0.00044  -0.00438  -0.00322   2.17141
   A51        2.20216   0.00001  -0.00071   0.00540   0.00237   2.20453
   A52        1.86478  -0.00026  -0.00110   0.00209  -0.00003   1.86475
   A53        2.12302  -0.00046   0.00723  -0.03243  -0.01062   2.11241
   A54        2.29328   0.00073  -0.00668   0.03366   0.01191   2.30519
   A55        1.94699   0.00001   0.00031  -0.00105  -0.00033   1.94665
   A56        1.94721  -0.00002  -0.00006  -0.00078  -0.00044   1.94677
   A57        1.91612   0.00000  -0.00010   0.00046   0.00004   1.91616
   A58        1.89720   0.00002   0.00058  -0.00149  -0.00016   1.89704
   A59        1.87616  -0.00001  -0.00021   0.00122   0.00041   1.87657
   A60        1.87747   0.00000  -0.00055   0.00181   0.00055   1.87802
   A61        1.97795   0.00010  -0.00167   0.00000  -0.00221   1.97575
   A62        1.90889  -0.00002   0.00023  -0.00105  -0.00031   1.90857
   A63        1.90851  -0.00006   0.00035  -0.00015   0.00052   1.90902
   A64        1.90437  -0.00004   0.00047  -0.00056   0.00027   1.90464
   A65        1.90491   0.00000   0.00059   0.00111   0.00140   1.90631
   A66        1.85519   0.00001   0.00014   0.00070   0.00050   1.85569
   A67        2.31199   0.00021  -0.00223   0.00247  -0.00126   2.31073
   A68        2.14291  -0.00012   0.00263  -0.00302   0.00132   2.14423
   A69        1.82828  -0.00009  -0.00040   0.00055  -0.00007   1.82822
   A70        1.91013   0.00011   0.00081  -0.00047   0.00059   1.91073
   A71        2.24446  -0.00020  -0.00203   0.00252  -0.00051   2.24395
   A72        2.12859   0.00009   0.00112  -0.00204  -0.00010   2.12849
   A73        1.91282   0.00001   0.00000  -0.00096  -0.00067   1.91216
   A74        2.18394  -0.00003   0.00049  -0.00150  -0.00037   2.18357
   A75        2.18642   0.00002  -0.00049   0.00246   0.00103   2.18744
   A76        1.90821   0.00023   0.00115  -0.00321  -0.00095   1.90726
   A77        2.16486  -0.00011  -0.00045   0.00124   0.00038   2.16524
   A78        2.21012  -0.00011  -0.00070   0.00197   0.00056   2.21068
   A79        1.86531  -0.00026  -0.00156   0.00423   0.00106   1.86637
   A80        2.21350  -0.00025  -0.01761   0.03653   0.00366   2.21716
   A81        2.20433   0.00052   0.01885  -0.04046  -0.00468   2.19965
   A82        1.93612   0.00014  -0.00303   0.01589   0.00799   1.94411
   A83        2.15904   0.00175   0.00984   0.01359   0.01947   2.17850
   A84        2.18197  -0.00183  -0.00601  -0.03940  -0.02818   2.15379
   A85        2.04492   0.00042  -0.02108   0.06821   0.02150   2.06642
   A86        1.78948  -0.00042   0.00094  -0.01808  -0.01057   1.77891
   A87        1.83196  -0.00030   0.00473  -0.01901  -0.00695   1.82501
   A88        1.80627  -0.00002  -0.00220  -0.00419  -0.00464   1.80164
   A89        1.73098  -0.00072   0.01652  -0.06762  -0.02457   1.70641
   A90        2.28127   0.00119  -0.00453   0.05984   0.03204   2.31331
    D1        3.11974   0.00001   0.00115   0.00008   0.00108   3.12083
    D2        1.01684  -0.00003  -0.00038   0.00287   0.00102   1.01786
    D3       -1.01544  -0.00001  -0.00072   0.00220   0.00032  -1.01512
    D4        1.03421   0.00003   0.00127  -0.00009   0.00142   1.03562
    D5       -1.06870  -0.00001  -0.00026   0.00271   0.00135  -1.06734
    D6       -3.10097   0.00000  -0.00060   0.00204   0.00065  -3.10032
    D7       -1.08125   0.00003   0.00081   0.00245   0.00257  -1.07868
    D8        3.09903   0.00000  -0.00072   0.00525   0.00251   3.10154
    D9        1.06675   0.00001  -0.00106   0.00458   0.00181   1.06856
   D10       -1.78043   0.00013  -0.01341   0.10900   0.05150  -1.72894
   D11        1.28864   0.00011  -0.01601   0.10303   0.04541   1.33405
   D12        0.33243   0.00016  -0.01213   0.10826   0.05270   0.38513
   D13       -2.88169   0.00015  -0.01473   0.10230   0.04661  -2.83507
   D14        2.35758   0.00016  -0.01150   0.10820   0.05326   2.41084
   D15       -0.85653   0.00015  -0.01410   0.10224   0.04717  -0.80935
   D16        3.06568   0.00000  -0.00250  -0.00355  -0.00432   3.06136
   D17       -0.09339  -0.00012   0.00057  -0.03198  -0.01861  -0.11200
   D18       -0.01336   0.00002  -0.00014   0.00122   0.00082  -0.01253
   D19        3.11076  -0.00011   0.00293  -0.02721  -0.01346   3.09730
   D20       -3.07871   0.00001   0.00192   0.00465   0.00452  -3.07418
   D21        0.07429   0.00005   0.00265   0.01001   0.00859   0.08287
   D22        0.00703  -0.00001   0.00003  -0.00044  -0.00035   0.00669
   D23       -3.12316   0.00003   0.00076   0.00491   0.00372  -3.11944
   D24        0.01503  -0.00002   0.00020  -0.00156  -0.00101   0.01402
   D25       -2.93337  -0.00029  -0.00500  -0.00810  -0.01023  -2.94360
   D26       -3.11024   0.00010  -0.00267   0.02495   0.01232  -3.09792
   D27        0.22455  -0.00017  -0.00787   0.01840   0.00310   0.22765
   D28        0.00215   0.00001   0.00010  -0.00054  -0.00027   0.00188
   D29       -3.13889  -0.00001   0.00706  -0.02293  -0.00645   3.13784
   D30        3.13229  -0.00003  -0.00062  -0.00593  -0.00436   3.12793
   D31       -0.00876  -0.00005   0.00633  -0.02832  -0.01053  -0.01929
   D32       -0.01035   0.00000  -0.00018   0.00126   0.00077  -0.00958
   D33        2.92666   0.00000   0.00442   0.00595   0.00863   2.93529
   D34        3.13069   0.00002  -0.00730   0.02398   0.00704   3.13773
   D35       -0.21549   0.00002  -0.00270   0.02867   0.01491  -0.20058
   D36        1.06337   0.00012   0.08051  -0.17164  -0.02213   1.04124
   D37        3.02685   0.00001   0.06959  -0.15753  -0.02503   3.00183
   D38       -0.83603   0.00100   0.06776  -0.10875   0.00254  -0.83348
   D39       -1.84216   0.00000   0.07486  -0.17853  -0.03220  -1.87436
   D40        0.12133  -0.00011   0.06395  -0.16441  -0.03510   0.08623
   D41        2.54163   0.00087   0.06211  -0.11563  -0.00753   2.53410
   D42       -1.03822  -0.00004  -0.00012  -0.00844  -0.00535  -1.04357
   D43        1.06532   0.00001  -0.00016  -0.00362  -0.00222   1.06310
   D44        3.09391   0.00000   0.00075  -0.00588  -0.00278   3.09114
   D45       -3.12426  -0.00002   0.00008  -0.00864  -0.00498  -3.12924
   D46       -1.02072   0.00003   0.00005  -0.00383  -0.00185  -1.02257
   D47        1.00788   0.00002   0.00096  -0.00609  -0.00240   1.00548
   D48        1.07466  -0.00004   0.00091  -0.01272  -0.00714   1.06753
   D49       -3.10498   0.00001   0.00088  -0.00791  -0.00400  -3.10899
   D50       -1.07639   0.00001   0.00179  -0.01017  -0.00456  -1.08095
   D51        1.62632  -0.00023   0.02843  -0.19303  -0.08682   1.53950
   D52       -1.45343  -0.00021   0.03476  -0.20651  -0.08868  -1.54211
   D53       -0.48578  -0.00020   0.02859  -0.19642  -0.08915  -0.57492
   D54        2.71766  -0.00019   0.03491  -0.20990  -0.09101   2.62665
   D55       -2.50823  -0.00022   0.02754  -0.19476  -0.08911  -2.59735
   D56        0.69521  -0.00021   0.03386  -0.20824  -0.09098   0.60423
   D57       -3.08282  -0.00007   0.00597  -0.02440  -0.00896  -3.09178
   D58        0.01347   0.00018   0.00780   0.01608   0.01748   0.03095
   D59        0.00588  -0.00009   0.00043  -0.01279  -0.00744  -0.00155
   D60        3.10218   0.00015   0.00226   0.02768   0.01899   3.12118
   D61        3.09199   0.00002  -0.00518   0.01573   0.00442   3.09642
   D62       -0.06859   0.00005  -0.00517   0.02215   0.00820  -0.06039
   D63       -0.00151   0.00002  -0.00038   0.00538   0.00293   0.00143
   D64        3.12109   0.00006  -0.00037   0.01180   0.00672   3.12781
   D65       -0.00821   0.00013  -0.00032   0.01571   0.00935   0.00114
   D66        3.07119   0.00028  -0.00751   0.06641   0.03257   3.10377
   D67       -3.10738  -0.00010  -0.00190  -0.02280  -0.01550  -3.12288
   D68       -0.02798   0.00005  -0.00909   0.02789   0.00773  -0.02025
   D69       -0.00361   0.00006   0.00019   0.00430   0.00284  -0.00077
   D70        3.12687   0.00006  -0.00364   0.02089   0.00873   3.13561
   D71       -3.12615   0.00002   0.00018  -0.00214  -0.00095  -3.12710
   D72        0.00434   0.00003  -0.00365   0.01446   0.00495   0.00928
   D73        0.00713  -0.00011   0.00008  -0.01205  -0.00734  -0.00021
   D74       -3.06387  -0.00021   0.00720  -0.06610  -0.03295  -3.09682
   D75       -3.12314  -0.00011   0.00397  -0.02889  -0.01333  -3.13647
   D76        0.08905  -0.00021   0.01110  -0.08295  -0.03894   0.05011
   D77       -0.63864  -0.00018  -0.07065   0.16698   0.02892  -0.60972
   D78       -2.59263   0.00014  -0.06143   0.15994   0.03489  -2.55775
   D79        1.31859  -0.00083  -0.06402   0.12864   0.01322   1.33181
   D80        2.42357  -0.00006  -0.07922   0.22943   0.05805   2.48162
   D81        0.46958   0.00027  -0.07001   0.22239   0.06401   0.53359
   D82       -1.90238  -0.00070  -0.07260   0.19109   0.04235  -1.86003
   D83       -1.06741  -0.00001   0.00155  -0.00453  -0.00137  -1.06878
   D84        3.08686  -0.00002   0.00193  -0.00304   0.00002   3.08687
   D85        1.06193   0.00001   0.00143  -0.00321  -0.00070   1.06123
   D86        1.05825   0.00001   0.00248  -0.00775  -0.00212   1.05613
   D87       -1.07067   0.00000   0.00285  -0.00626  -0.00074  -1.07141
   D88       -3.09560   0.00003   0.00235  -0.00643  -0.00146  -3.09705
   D89        3.13790  -0.00001   0.00169  -0.00569  -0.00169   3.13621
   D90        1.00898  -0.00001   0.00206  -0.00419  -0.00031   1.00868
   D91       -1.01594   0.00002   0.00156  -0.00436  -0.00103  -1.01697
   D92        0.04355  -0.00002  -0.00133   0.01124   0.00550   0.04905
   D93       -3.09936   0.00002  -0.00143   0.02166   0.01175  -3.08761
   D94        2.17499  -0.00001  -0.00183   0.00948   0.00380   2.17879
   D95       -0.96792   0.00003  -0.00193   0.01990   0.01005  -0.95788
   D96       -2.08779  -0.00002  -0.00107   0.01061   0.00532  -2.08247
   D97        1.05248   0.00002  -0.00117   0.02104   0.01157   1.06405
   D98       -3.13658  -0.00022  -0.00198  -0.01139  -0.00869   3.13792
   D99        0.00616   0.00003   0.00519  -0.01625  -0.00464   0.00152
   D100       0.00617  -0.00026  -0.00190  -0.02045  -0.01412  -0.00796
   D101      -3.13428  -0.00001   0.00528  -0.02531  -0.01007   3.13884
   D102       3.13773   0.00013   0.00144   0.00433   0.00393  -3.14152
   D103      -0.00397   0.00003   0.00056  -0.00225  -0.00089  -0.00486
   D104      -0.00487   0.00016   0.00137   0.01228   0.00870   0.00383
   D105       3.13661   0.00006   0.00048   0.00570   0.00388   3.14049
   D106      -0.00531   0.00027   0.00177   0.02147   0.01461   0.00930
   D107       3.12658   0.00026  -0.00834   0.05412   0.02343  -3.13318
   D108       3.13523   0.00004  -0.00490   0.02596   0.01087  -3.13709
   D109      -0.01606   0.00003  -0.01501   0.05861   0.01969   0.00363
   D110       0.00173   0.00000  -0.00031   0.00077   0.00015   0.00188
   D111      -3.13944  -0.00009  -0.00166  -0.00325  -0.00370   3.14004
   D112      -3.13976   0.00010   0.00058   0.00736   0.00498  -3.13477
   D113       0.00226   0.00000  -0.00077   0.00334   0.00113   0.00339
   D114       0.00215  -0.00016  -0.00088  -0.01340  -0.00889  -0.00675
   D115      -3.12982  -0.00015   0.01057  -0.04638  -0.01765   3.13571
   D116      -3.13988  -0.00006   0.00052  -0.00926  -0.00492   3.13838
   D117       0.01134  -0.00005   0.01197  -0.04224  -0.01368  -0.00234
   D118      -1.25183  -0.00008   0.03403  -0.09220  -0.02183  -1.27366
   D119       0.88264   0.00019   0.01035  -0.02598  -0.00439   0.87825
   D120       2.88997  -0.00011   0.02935  -0.09050  -0.02483   2.86513
   D121       1.87825  -0.00010   0.02109  -0.05307  -0.01135   1.86689
   D122      -2.27047   0.00017  -0.00259   0.01315   0.00608  -2.26439
   D123      -0.26314  -0.00012   0.01641  -0.05137  -0.01436  -0.27750
   D124      -1.47036   0.00139  -0.02633   0.24217   0.11968  -1.35068
   D125       2.69296   0.00133  -0.01193   0.20215   0.10852   2.80147
   D126       0.65454   0.00139  -0.02320   0.24212   0.12206   0.77660
   D127       1.80014   0.00077  -0.08193   0.34611   0.12653   1.92668
   D128      -0.31973   0.00072  -0.06754   0.30610   0.11537  -0.20435
   D129      -2.35815   0.00078  -0.07881   0.34606   0.12892  -2.22923
         Item               Value     Threshold  Converged?
 Maximum Force            0.004325     0.000015     NO 
 RMS     Force            0.000448     0.000010     NO 
 Maximum Displacement     0.271991     0.000060     NO 
 RMS     Displacement     0.046350     0.000040     NO 
 Predicted change in Energy=-8.283664D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648139    3.075850
      2          6           0       -3.165985   -3.263984    1.665939
      3          6           0       -1.924557   -2.745242    0.997308
      4          6           0       -1.737474   -1.760835    0.042238
      5          7           0       -0.626814   -3.166791    1.334027
      6          6           0        0.286643   -2.455229    0.614764
      7          7           0       -0.359085   -1.579151   -0.181434
      8          6           0       -2.046020    4.208509    2.700644
      9          6           0       -2.197497    4.284880    1.156706
     10          6           0       -1.182634    3.450917    0.423568
     11          6           0       -1.204257    2.122626    0.030538
     12          7           0        0.086250    3.912730    0.043615
     13          6           0        0.785188    2.900183   -0.551058
     14          7           0        0.024375    1.789643   -0.575720
     15          6           0        5.226601    0.279532    2.435484
     16          6           0        5.591236   -0.165604    1.003803
     17          6           0        4.396240   -0.277199    0.094898
     18          6           0        3.048913   -0.009924    0.284870
     19          7           0        4.487895   -0.727030   -1.232825
     20          6           0        3.248158   -0.720775   -1.804033
     21          7           0        2.344607   -0.281540   -0.902933
     22          1           0       -4.309073   -3.039778    3.511949
     23          1           0       -3.469798   -1.556400    3.021029
     24          1           0       -2.563964   -2.894424    3.761813
     25          1           0       -4.025041   -3.028286    1.028134
     26          1           0       -3.125645   -4.358817    1.741320
     27          1           0       -2.489346   -1.209774   -0.499655
     28          1           0       -0.407839   -3.899666    2.000725
     29          1           0        1.354486   -2.579615    0.685403
     30          1           0       -2.161343    3.178124    3.057766
     31          1           0       -2.815773    4.822501    3.179624
     32          1           0       -1.068071    4.578729    3.031731
     33          1           0       -3.198252    3.937427    0.875762
     34          1           0       -2.129746    5.330833    0.829062
     35          1           0       -1.998013    1.404359    0.157747
     36          1           0        0.425693    4.859495    0.178192
     37          1           0        1.786488    2.996666   -0.938369
     38          1           0        4.760197    1.272506    2.441972
     39          1           0        4.544964   -0.432201    2.917257
     40          1           0        6.131980    0.336821    3.047550
     41          1           0        6.105396   -1.136937    1.043977
     42          1           0        6.309385    0.546647    0.571957
     43          1           0        2.554620    0.353492    1.170375
     44          1           0        5.346106   -1.008594   -1.695860
     45          1           0        3.049923   -1.021805   -2.820640
     46          8           0       -0.759093    0.001676   -2.941533
     47          1           0       -0.659655   -0.604474   -3.701510
     48          1           0       -1.396047    0.719788   -3.138159
     49         27           0        0.387272   -0.066683   -1.214094
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553941   0.000000
     3  C    2.541720   1.502434   0.000000
     4  C    3.563963   2.633725   1.384274   0.000000
     5  N    3.302446   2.562616   1.405425   2.208845   0.000000
     6  C    4.423718   3.698607   2.262709   2.215179   1.363108
     7  N    4.572087   3.759008   2.280329   1.408188   2.211086
     8  C    6.996080   7.626473   7.160361   6.541819   7.633927
     9  C    7.290963   7.627754   7.037224   6.164765   7.617473
    10  C    7.005711   7.111052   6.266739   5.255056   6.703129
    11  C    6.065170   5.961416   5.014939   3.919914   5.478180
    12  N    8.017699   8.044513   7.020076   5.959472   7.231407
    13  C    7.830847   7.650085   6.450657   5.333002   6.508108
    14  N    6.681787   6.382991   5.180534   4.011468   5.351395
    15  C    9.117418   9.142440   7.896624   7.641274   6.881339
    16  C    9.540172   9.312749   7.946176   7.561703   6.912331
    17  C    8.662721   8.281081   6.845294   6.310815   5.925897
    18  C    7.492312   7.149910   5.720571   5.102358   4.957571
    19  N    9.177434   8.568597   7.082811   6.438148   6.221046
    20  C    8.456727   7.723332   6.221170   5.417284   5.553902
    21  N    7.365513   6.772053   5.282660   4.443539   4.707229
    22  H    1.094964   2.182813   3.477944   4.504189   4.280013
    23  H    1.096460   2.201002   2.810083   3.451947   3.677213
    24  H    1.097267   2.211716   2.841405   3.975342   3.117832
    25  H    2.179065   1.095594   2.119693   2.794886   3.414777
    26  H    2.185004   1.098166   2.144712   3.400501   2.798387
    27  H    3.956501   3.060623   2.217554   1.078252   3.265169
    28  H    3.403082   2.850184   2.154060   3.190329   1.014663
    29  H    5.307930   4.675946   3.298005   3.262556   2.165881
    30  H    5.953239   6.666876   6.275972   5.802274   6.751592
    31  H    7.492953   8.234387   7.926381   7.371990   8.486846
    32  H    7.589074   8.232544   7.649380   7.040969   7.941662
    33  H    6.945837   7.244704   6.804054   5.941282   7.569163
    34  H    8.383657   8.697415   8.080433   7.145958   8.644270
    35  H    5.182624   5.043038   4.234318   3.177999   4.915205
    36  H    8.903724   9.005801   8.001666   6.966100   8.177102
    37  H    8.643716   8.396734   7.105505   6.001142   6.998287
    38  H    9.061155   9.165497   7.931916   7.561719   7.067870
    39  H    8.234516   8.309244   7.133798   7.035626   6.060684
    40  H    9.973392  10.066122   8.866250   8.681035   7.803381
    41  H    9.821647   9.532559   8.189564   7.931162   7.037548
    42  H   10.509130  10.271337   8.877796   8.387909   7.904507
    43  H    6.921724   6.786534   5.449324   4.915805   4.747705
    44  H   10.083434   9.425719   7.945542   7.332390   7.036605
    45  H    8.877588   7.987132   6.503262   5.626847   5.948162
    46  O    7.079663   6.138930   4.941491   3.600911   5.323260
    47  H    7.585007   6.493396   5.316178   4.063805   5.650060
    48  H    7.342316   6.487101   5.421055   4.047838   5.974753
    49  Co   6.268299   5.580588   4.172473   2.993838   4.139078
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348484   0.000000
     8  C    7.361903   6.682001   0.000000
     9  C    7.203729   6.289454   1.553230   0.000000
    10  C    6.089162   5.132821   2.550384   1.504304   0.000000
    11  C    4.849831   3.802947   3.491266   2.632512   1.385387
    12  N    6.396661   5.514502   3.419630   2.567677   1.402748
    13  C    5.503465   4.637933   4.505665   3.705435   2.263962
    14  N    4.416444   3.413397   4.568589   3.763538   2.283698
    15  C    5.932717   6.442271   8.270320   8.532017   7.428579
    16  C    5.790720   6.229705   8.963248   8.971875   7.700728
    17  C    4.680049   4.938072   8.271288   8.088100   6.717939
    18  C    3.703847   3.780789   7.041980   6.835953   5.468331
    19  N    4.904159   5.032370   9.084260   8.690429   7.235591
    20  C    4.198748   4.047449   8.521636   7.967290   6.480520
    21  N    3.356120   3.084527   7.240436   6.762027   5.303986
    22  H    5.464063   5.601511   7.636576   7.978505   7.838485
    23  H    4.550698   4.464619   5.946761   6.262188   6.086965
    24  H    4.268813   4.705383   7.200417   7.646129   7.301733
    25  H    4.369198   4.123382   7.686678   7.539154   7.101045
    26  H    4.066507   4.367766   8.688209   8.713021   8.154980
    27  H    3.240247   2.185341   6.308427   5.746297   4.927665
    28  H    2.118865   3.185747   8.301568   8.420335   7.557698
    29  H    1.077381   2.165331   7.855142   7.743383   6.547736
    30  H    6.610261   6.030938   1.096599   2.200055   2.823346
    31  H    8.316781   7.636307   1.094955   2.182545   3.484857
    32  H    7.559997   6.981876   1.096843   2.208545   2.843871
    33  H    7.285511   6.293741   2.175160   1.095976   2.122236
    34  H    8.155220   7.204459   2.183905   1.098162   2.143718
    35  H    4.508319   3.420886   3.785748   3.055342   2.218987
    36  H    7.329060   6.496258   3.591089   2.858111   2.151980
    37  H    5.863865   5.110239   5.422093   4.681983   3.298015
    38  H    6.103063   6.420378   7.416981   7.689981   6.643543
    39  H    5.246658   5.913297   8.063757   8.414937   7.355438
    40  H    6.919679   7.498748   9.054833   9.409710   8.371765
    41  H    5.981639   6.594445   9.887564   9.916997   8.634158
    42  H    6.729526   7.039539   9.367675   9.310390   8.036613
    43  H    3.652580   3.748623   6.194253   6.167545   4.911093
    44  H    5.747165   5.930280  10.059371   9.646965   8.185576
    45  H    4.635992   4.347112   9.154748   8.456690   6.960221
    46  O    4.447156   3.205802   7.154565   6.100033   4.837413
    47  H    4.790719   3.664869   8.128616   7.062082   5.808267
    48  H    5.195826   3.886211   6.832662   5.638978   4.493386
    49  Co   3.009984   1.977624   6.286760   5.589080   4.185696
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206819   0.000000
    13  C    2.213761   1.366528   0.000000
    14  N    1.409951   2.212442   1.346382   0.000000
    15  C    7.108917   6.733823   5.959312   6.197656   0.000000
    16  C    7.236157   6.918066   5.908870   6.108013   1.542989
    17  C    6.093346   6.011168   4.853114   4.882087   2.545151
    18  C    4.764652   4.921665   3.780470   3.623105   3.074289
    19  N    6.489779   6.521591   5.227956   5.166086   3.874964
    20  C    5.592369   5.906000   4.554944   4.266584   4.784178
    21  N    4.387006   4.856751   3.560754   3.127355   4.445866
    22  H    6.957767   8.926678   8.817180   7.668841  10.154097
    23  H    5.254612   7.170903   7.122208   6.028420   8.907350
    24  H    6.398594   8.196705   7.962107   6.888699   8.516223
    25  H    5.956837   8.127096   7.796082   6.494810   9.925482
    26  H    6.973350   9.034210   8.558194   7.286622   9.578944
    27  H    3.610741   5.759244   5.255185   3.914216   8.388618
    28  H    6.386229   8.068949   7.360221   6.260441   7.028629
    29  H    5.393244   6.646115   5.646337   4.738147   5.121600
    30  H    3.345773   3.830982   4.667215   4.461777   7.960577
    31  H    4.450062   4.368521   5.529938   5.600649   9.266720
    32  H    3.880484   3.271827   4.369034   4.688938   7.646013
    33  H    2.825583   3.388367   4.356544   4.135831   9.316173
    34  H    3.433185   2.745648   4.038517   4.376490   9.067087
    35  H    1.078025   3.263296   3.238225   2.185514   7.658223
    36  H    3.188886   1.014740   2.121307   3.186444   7.008577
    37  H    3.263017   2.166627   1.077924   2.166440   5.531734
    38  H    6.489409   5.879513   5.235290   5.639318   1.097075
    39  H    6.921982   6.856849   6.104909   6.129699   1.096949
    40  H    8.130919   7.639476   6.936064   7.248560   1.094357
    41  H    8.067393   7.920226   6.866374   6.940253   2.171395
    42  H    7.696211   7.094862   6.108769   6.508729   2.171751
    43  H    4.307926   4.475558   3.546810   3.393158   2.957271
    44  H    7.462724   7.410215   6.114825   6.116017   4.329151
    45  H    6.009552   6.429382   5.065770   4.700835   5.835945
    46  O    3.678289   4.992200   4.062084   3.067202   8.050967
    47  H    4.654229   5.915020   4.929051   3.996280   8.549396
    48  H    3.470645   4.745079   4.025544   3.119020   8.667110
    49  Co   2.979118   4.184276   3.065982   1.996287   6.071111
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505515   0.000000
    18  C    2.646603   1.386656   0.000000
    19  N    2.556377   1.404848   2.210952   0.000000
    20  C    3.698942   2.262917   2.215519   1.365015   0.000000
    21  N    3.766920   2.281422   1.407373   2.213815   1.349561
    22  H   10.609797   9.751438   8.586851  10.259061   9.526237
    23  H    9.386472   8.489591   7.236833   9.061347   8.313269
    24  H    9.031077   8.290993   7.205127   8.909137   8.335716
    25  H   10.033360   8.908276   7.726822   9.103725   8.139116
    26  H    9.701081   8.714876   7.691507   8.944350   8.150475
    27  H    8.285317   6.973843   5.720789   7.032246   5.904192
    28  H    7.136243   6.311388   5.479360   6.670058   6.160183
    29  H    4.886602   3.860321   3.104000   4.114599   3.638485
    30  H    8.689175   7.982464   6.708157   8.824498   8.252346
    31  H   10.014648   9.356046   8.131819  10.178928   9.609163
    32  H    8.424225   7.878054   6.749115   8.786711   8.372527
    33  H    9.700843   8.720615   7.413353   9.234726   8.392637
    34  H    9.479183   8.635827   7.459111   9.205555   8.513342
    35  H    7.795979   6.611964   5.242883   6.967318   5.990584
    36  H    7.253695   6.492904   5.532080   7.049944   6.560102
    37  H    5.314894   4.312382   3.482760   4.609796   4.087203
    38  H    2.197070   2.835984   3.037468   4.192425   4.928285
    39  H    2.197057   2.830521   3.057115   4.160932   4.904647
    40  H    2.172955   3.479650   4.154267   4.707059   5.742195
    41  H    1.099755   2.135676   3.344920   2.822793   4.055633
    42  H    1.099787   2.136922   3.320071   2.863096   4.077107
    43  H    3.085164   2.223957   1.077272   3.268095   3.237615
    44  H    2.838821   2.154994   3.193388   1.014990   2.120360
    45  H    4.670944   3.296570   3.266205   2.162363   1.078613
    46  O    7.477991   5.989587   4.991064   5.566111   4.227755
    47  H    7.836211   6.331026   5.477060   5.710227   4.345681
    48  H    8.170795   6.707998   5.657497   6.351721   5.042198
    49  Co   5.657746   4.222511   3.055232   4.153495   2.993416
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.448108   0.000000
    23  H    7.129520   1.773639   0.000000
    24  H    7.258174   1.768888   1.777528   0.000000
    25  H    7.200420   2.500029   2.538970   3.102525   0.000000
    26  H    7.317097   2.505094   3.099941   2.557796   1.757232
    27  H    4.938760   4.770041   3.671055   4.582981   2.828336
    28  H    5.394258   4.271163   3.988423   2.959868   3.845698
    29  H    2.963831   6.346417   5.456724   4.991758   5.409074
    30  H    6.925316   6.594038   4.912140   6.126469   6.790603
    31  H    8.327547   8.009733   6.414303   7.742951   8.229586
    32  H    7.123916   8.293152   6.588492   7.656288   8.403853
    33  H    7.189348   7.540876   5.904070   7.443507   7.016264
    34  H    7.383656   9.056185   7.350812   8.743250   8.573601
    35  H    4.777620   6.028435   4.373857   5.638185   4.951238
    36  H    5.592969   9.794410   8.026225   9.050064   9.096622
    37  H    3.325566   9.664360   8.002236   8.701901   8.598898
    38  H    4.408915  10.099124   8.721860   8.529280   9.883125
    39  H    4.411136   9.249167   8.093888   7.570514   9.151690
    40  H    5.507530  10.983291   9.786682   9.304330  10.888851
    41  H    4.320382  10.870734   9.786165   9.253820  10.305494
    42  H    4.310530  11.586961  10.298213  10.037553  10.944799
    43  H    2.178527   8.006718   6.585304   6.592755   7.399230
    44  H    3.188469  11.156588  10.013456   9.793454   9.965827
    45  H    2.173261   9.916085   8.770271   8.851617   8.300250
    46  O    3.724118   7.968704   6.732582   7.521954   5.967021
    47  H    4.118483   8.442923   7.348169   8.035636   6.290486
    48  H    4.471173   8.175818   6.886005   7.876304   6.190127
    49  Co   1.993526   7.295919   5.918827   6.439376   5.767772
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.917054   0.000000
    28  H    2.768498   4.221385   0.000000
    29  H    4.934784   4.249219   2.564838   0.000000
    30  H    7.711575   5.658310   7.367987   7.151273   0.000000
    31  H    9.298459   7.073330   9.124919   8.854576   1.774008
    32  H    9.261669   6.928022   8.566334   7.913023   1.776969
    33  H    8.341591   5.374756   8.394759   7.952075   2.532363
    34  H    9.783320   6.683887   9.462551   8.644980   3.098754
    35  H    6.082225   2.739941   5.835915   5.233519   3.403385
    36  H   10.001632   6.767050   8.985505   7.514005   4.220392
    37  H    9.241911   6.014097   7.811065   5.823930   5.620266
    38  H    9.715411   8.207969   7.324934   5.433529   7.205435
    39  H    8.697091   7.858844   6.115031   4.446539   7.617660
    40  H   10.462259   9.449967   7.862118   6.075343   8.766545
    41  H    9.801985   8.732565   7.139346   4.978056   9.540129
    42  H   10.698167   9.036097   8.181209   5.859813   9.211794
    43  H    7.402516   5.538447   5.249286   3.206031   5.812151
    44  H    9.736979   7.928789   7.425019   4.906276   9.822798
    45  H    8.371665   6.008811   6.594222   4.194475   8.907994
    46  O    6.822285   3.228646   6.306327   4.927975   6.931646
    47  H    7.056953   3.737116   6.590689   5.215644   7.889925
    48  H    7.252107   3.446769   6.980261   5.750749   6.709588
    49  Co   6.284702   3.176793   5.065474   3.295211   5.939107
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770807   0.000000
    33  H    2.497484   3.097925   0.000000
    34  H    2.500836   2.558235   1.756549   0.000000
    35  H    4.635102   4.381918   2.893536   3.985626   0.000000
    36  H    4.417813   3.233087   3.803918   2.678817   4.220514
    37  H    6.439902   5.139370   5.387368   4.889686   4.249630
    38  H    8.398923   6.726636   8.537665   8.157377   7.135017
    39  H    9.047717   7.525204   9.122431   9.062277   7.334740
    40  H   10.010048   8.356720  10.233976   9.905451   8.694101
    41  H   10.939065   9.385022  10.598836  10.473576   8.538667
    42  H   10.409196   8.759854  10.098755   9.704301   8.361825
    43  H    7.269818   5.868661   6.784315   6.843516   4.780817
    44  H   11.152950   9.731905  10.202079  10.121854   7.949484
    45  H   10.225726   9.087030   8.791875   8.972475   6.343400
    46  O    8.058465   7.531586   6.000948   6.670532   3.620495
    47  H    9.025016   8.506993   6.929990   7.610198   4.551975
    48  H    7.665655   7.284679   5.450937   6.126899   3.419649
    49  Co   7.312207   6.459482   5.766834   6.296272   3.120176
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562928   0.000000
    38  H    6.064578   4.821035   0.000000
    39  H    7.243819   5.850827   1.782764   0.000000
    40  H    7.826206   6.468820   1.767490   1.768330   0.000000
    41  H    8.304565   6.298360   3.093440   2.537868   2.487363
    42  H    7.305720   5.360996   2.534524   3.093825   2.490795
    43  H    5.081419   3.467448   2.706679   2.762314   4.039996
    44  H    7.883971   5.411727   4.761130   4.717510   4.992762
    45  H    7.104172   4.613819   5.990325   5.958712   6.766136
    46  O    5.893625   4.411646   7.814071   7.914967   9.136101
    47  H    6.788595   5.156236   8.404773   8.421746   9.620922
    48  H    5.608395   4.489073   8.327227   8.561002   9.750941
    49  Co   5.119293   3.379044   5.855145   5.872654   7.164223
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760361   0.000000
    43  H    3.852968   3.807055   0.000000
    44  H    2.845997   2.913705   4.226461   0.000000
    45  H    4.927924   4.959219   4.250290   2.556904   0.000000
    46  O    8.018849   7.912332   5.292661   6.312354   3.945977
    47  H    8.280644   8.255611   5.914772   6.344691   3.835501
    48  H    8.786884   8.553866   5.857082   7.108035   4.785459
    49  Co   6.240294   6.215913   3.249560   5.070437   3.253147
                   46         47         48         49
    46  O    0.000000
    47  H    0.977174   0.000000
    48  H    0.979825   1.616573   0.000000
    49  Co   2.074337   2.751820   2.738757   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.295374   -2.895109    2.015935
      2          6           0       -3.805277   -3.455196    0.651809
      3          6           0       -2.463800   -2.908159    0.253691
      4          6           0       -2.106706   -1.886959   -0.609935
      5          7           0       -1.250591   -3.339666    0.816847
      6          6           0       -0.223150   -2.598698    0.313464
      7          7           0       -0.712800   -1.693728   -0.558133
      8          6           0       -2.975864    3.973828    2.163354
      9          6           0       -2.829565    4.109841    0.623023
     10          6           0       -1.685134    3.307216    0.067143
     11          6           0       -1.618355    1.995167   -0.372590
     12          7           0       -0.371454    3.786203   -0.044747
     13          6           0        0.438106    2.799062   -0.532151
     14          7           0       -0.293223    1.688673   -0.744138
     15          6           0        4.250221    0.073911    3.149525
     16          6           0        4.886550   -0.314433    1.798567
     17          6           0        3.888875   -0.393196    0.673837
     18          6           0        2.527608   -0.136431    0.611886
     19          7           0        4.237427   -0.790864   -0.627689
     20          6           0        3.130036   -0.765093   -1.425365
     21          7           0        2.066464   -0.363186   -0.698315
     22          1           0       -5.282848   -3.305413    2.251502
     23          1           0       -4.379341   -1.802253    1.986965
     24          1           0       -3.619373   -3.166100    2.836655
     25          1           0       -4.528495   -3.196741   -0.129524
     26          1           0       -3.769631   -4.552042    0.692149
     27          1           0       -2.746121   -1.316878   -1.264750
     28          1           0       -1.156344   -4.097432    1.485016
     29          1           0        0.812538   -2.723420    0.582803
     30          1           0       -3.147570    2.930089    2.452586
     31          1           0       -3.828950    4.567062    2.508674
     32          1           0       -2.083022    4.333015    2.689551
     33          1           0       -3.754612    3.771405    0.142489
     34          1           0       -2.710343    5.167887    0.354165
     35          1           0       -2.414861    1.270778   -0.427145
     36          1           0       -0.073157    4.727754    0.188056
     37          1           0        1.494078    2.912701   -0.716355
     38          1           0        3.781714    1.064868    3.103935
     39          1           0        3.495784   -0.657492    3.464443
     40          1           0        5.021025    0.109322    3.925557
     41          1           0        5.392782   -1.285476    1.899894
     42          1           0        5.667255    0.415626    1.539635
     43          1           0        1.869413    0.191208    1.399254
     44          1           0        5.171089   -1.052351   -0.927862
     45          1           0        3.133066   -1.026798   -2.471742
     46          8           0       -0.591916   -0.007653   -3.282047
     47          1           0       -0.342963   -0.583579   -4.031181
     48          1           0       -1.186272    0.716178   -3.569912
     49         27           0        0.202989   -0.140638   -1.370682
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1972958      0.1630592      0.1218881
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2164.4536247193 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13175 LenP2D=   51883.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.001815   -0.002342    0.002696 Ang=  -0.46 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5792 S= 0.8525
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.88D-02 DF= -4.73D-06 DXR=  8.57D-02 DFR=  7.41D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.21D-05 Max=2.51D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.26D-05 Max=1.22D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.18D-05 Max=2.06D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.56D-05 Max=4.60D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.18D-05 Max=5.20D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.18D-06 Max=2.47D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.02D-06 Max=1.17D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.78D-06 Max=1.40D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.00D-06 Max=1.70D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.60D-06 Max=1.36D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.21D-06 Max=1.06D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.54D-06 Max=1.11D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.27D-06 Max=5.60D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.99D-07 Max=4.80D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.75D-07 Max=2.86D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.64D-07 Max=3.21D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.97D-07 Max=2.03D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.61D-07 Max=1.36D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.39D-07 Max=7.83D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.52D-07 Max=6.51D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.23D-07 Max=5.02D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.07D-08 Max=1.41D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.48D-08 Max=1.06D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.57D-08 Max=8.95D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.65D-08 Max=8.44D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=9.80D-09 Max=3.41D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=8.16D-09 Max=2.51D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=4.58D-09 Max=1.36D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
     Minimum is close to point  2 DX=  1.23D-03 DF= -8.53D-11 DXR=  1.23D-03 DFR=  1.50D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.20D-07 Max=3.04D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.78D-07 Max=1.22D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.86D-07 Max=1.78D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.68D-07 Max=8.08D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.51D-07 Max=9.08D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.46D-08 Max=4.39D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.02D-07 Max=7.04D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.80D-08 Max=5.37D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.21D-08 Max=2.67D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.22D-08 Max=1.76D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.21D-08 Max=2.39D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.10D-08 Max=1.52D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.83D-08 Max=1.11D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.56D-08 Max=5.92D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.27D-08 Max=5.55D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.58D-09 Max=3.60D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.68D-09 Max=1.58D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.47D-09 Max=1.64D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.95D-09 Max=7.18D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.18D-09 Max=7.81D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.53D-09 Max=6.59D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=9.67D-10 Max=3.25D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.18D-10 Max=1.86D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.36D-10 Max=1.44D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.22D-10 Max=1.42D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.89D-10 Max=8.15D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.49D-10 Max=4.99D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=9.94D-11 Max=3.13D-09 NDo=     1
 Linear equations converged to 3.448D-10 3.448D-09 after    27 iterations.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.52919100     a.u. after    9 cycles
            Convg  =    0.2647D-06                    75 Fock formations.
              S**2 =  1.5655                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5655 S= 0.8474
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.5655,   after     0.7559
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13175 LenP2D=   51883.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000022743   -0.000104894   -0.000298372
      3        6           0.000069498    0.000146900   -0.000346923
      4        6          -0.000246693   -0.000642255   -0.000499563
      5        7          -0.000231823    0.000289917   -0.000284916
      6        6          -0.000004754   -0.000095845    0.000827073
      7        7           0.001530681    0.001234771   -0.000896417
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000136342    0.000014035   -0.000233461
     10        6          -0.000363686   -0.000674869    0.000337928
     11        6           0.000203226    0.000809569   -0.001429690
     12        7           0.000323248   -0.000305283   -0.000297977
     13        6           0.000405171    0.001018436    0.000180520
     14        7          -0.000713076   -0.002236883    0.000395891
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000077931   -0.000203962    0.000216723
     17        6           0.000294139   -0.001047935   -0.000125145
     18        6          -0.000187840    0.001103136    0.000412385
     19        7          -0.000478012    0.000575743    0.000130136
     20        6           0.000898033    0.000558429    0.000431007
     21        7          -0.002141796   -0.000417495   -0.000624380
     22        1          -0.000042116   -0.000012113   -0.000023438
     23        1          -0.000043813   -0.000089938    0.000027316
     24        1           0.000032090   -0.000049983   -0.000062415
     25        1          -0.000055859   -0.000179146    0.000149691
     26        1           0.000037049   -0.000076084    0.000021594
     27        1           0.000092620    0.000221178    0.000311279
     28        1           0.000082319   -0.000035366    0.000119365
     29        1           0.000004511   -0.000102499   -0.000067632
     30        1          -0.000025464    0.000197409   -0.000011190
     31        1          -0.000078439    0.000052731    0.000005729
     32        1           0.000012850    0.000074813   -0.000043983
     33        1          -0.000066639    0.000220739    0.000032546
     34        1           0.000093948   -0.000028317    0.000006915
     35        1          -0.000141837    0.000052713    0.000509958
     36        1           0.000072578    0.000074539    0.000071707
     37        1          -0.000006163   -0.000104158   -0.000058569
     38        1           0.000044057    0.000028668    0.000033797
     39        1           0.000022177   -0.000072966    0.000040557
     40        1          -0.000048443    0.000014962    0.000013466
     41        1           0.000071029    0.000043178   -0.000001727
     42        1          -0.000069800   -0.000001637   -0.000010316
     43        1           0.000157127    0.000364671   -0.000010491
     44        1           0.000031960   -0.000045531   -0.000108921
     45        1          -0.000017848    0.000050653   -0.000034623
     46        8           0.000452266    0.002767168    0.001480638
     47        1          -0.002509964   -0.001481227    0.000524786
     48        1           0.002388417   -0.000663481    0.000011490
     49       27           0.000047443   -0.001015697   -0.001006936
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002767168 RMS     0.000611337

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002041206 RMS     0.000388988
 Search for a local minimum.
 Step number   8 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -1.20D-03 DEPred=-8.28D-04 R= 1.44D+00
 TightC=F SS=  1.41D+00  RLast= 4.29D-01 DXNew= 2.7311D+00 1.2860D+00
 Trust test= 1.44D+00 RLast= 4.29D-01 DXMaxT set to 1.62D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00129   0.00230   0.00230   0.00230   0.00710
     Eigenvalues ---    0.00733   0.00761   0.00951   0.01120   0.01247
     Eigenvalues ---    0.01407   0.01431   0.01480   0.01638   0.01673
     Eigenvalues ---    0.01838   0.01850   0.01869   0.01891   0.01911
     Eigenvalues ---    0.01949   0.02097   0.02125   0.02132   0.02210
     Eigenvalues ---    0.02276   0.02284   0.02310   0.02722   0.03128
     Eigenvalues ---    0.03891   0.04010   0.04074   0.04387   0.05129
     Eigenvalues ---    0.05308   0.05328   0.05354   0.05362   0.05364
     Eigenvalues ---    0.05420   0.05558   0.05558   0.05569   0.07682
     Eigenvalues ---    0.08686   0.09410   0.09486   0.09490   0.11105
     Eigenvalues ---    0.11624   0.11770   0.12689   0.12874   0.12945
     Eigenvalues ---    0.13173   0.13757   0.15989   0.15997   0.15997
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16003   0.16008   0.16029   0.16045
     Eigenvalues ---    0.16314   0.16743   0.17690   0.21210   0.22222
     Eigenvalues ---    0.22586   0.22741   0.22790   0.23158   0.23380
     Eigenvalues ---    0.23598   0.23841   0.24235   0.24833   0.24843
     Eigenvalues ---    0.25153   0.27396   0.27439   0.28017   0.31818
     Eigenvalues ---    0.32001   0.32162   0.33710   0.33717   0.33764
     Eigenvalues ---    0.33783   0.33843   0.33907   0.34022   0.34023
     Eigenvalues ---    0.34089   0.34103   0.34115   0.34205   0.34238
     Eigenvalues ---    0.34257   0.34396   0.35716   0.36006   0.36196
     Eigenvalues ---    0.36318   0.36347   0.36366   0.39368   0.39859
     Eigenvalues ---    0.40429   0.42746   0.42944   0.43068   0.45283
     Eigenvalues ---    0.45413   0.45447   0.45511   0.45577   0.45701
     Eigenvalues ---    0.47659   0.49470   0.49616   0.50011   0.53241
     Eigenvalues ---    0.54297   0.54684   0.549671000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-2.88206125D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=F  En-DIIS coefs:    0.79971    0.00000    0.00000    0.00251    0.19779
 Iteration  1 RMS(Cart)=  0.14768929 RMS(Int)=  0.05441711
 Iteration  2 RMS(Cart)=  0.07829729 RMS(Int)=  0.01980085
 Iteration  3 RMS(Cart)=  0.01851853 RMS(Int)=  0.00157747
 Iteration  4 RMS(Cart)=  0.00120502 RMS(Int)=  0.00103992
 Iteration  5 RMS(Cart)=  0.00000398 RMS(Int)=  0.00103992
 New curvilinear step failed, DQL= 5.31D-06 SP=-5.75D-05.
 ITry= 1 IFail=1 DXMaxC= 1.28D+00 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13479390 RMS(Int)=  0.04393191
 Iteration  2 RMS(Cart)=  0.06235524 RMS(Int)=  0.01109503
 Iteration  3 RMS(Cart)=  0.01048791 RMS(Int)=  0.00091983
 Iteration  4 RMS(Cart)=  0.00038801 RMS(Int)=  0.00083613
 New curvilinear step failed, DQL= 7.39D-06 SP=-4.38D-03.
 ITry= 2 IFail=1 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12141721 RMS(Int)=  0.03360922
 Iteration  2 RMS(Cart)=  0.04564076 RMS(Int)=  0.00351827
 Iteration  3 RMS(Cart)=  0.00387814 RMS(Int)=  0.00066201
 Iteration  4 RMS(Cart)=  0.00004223 RMS(Int)=  0.00066067
 New curvilinear step failed, DQL= 1.42D-07 SP=-6.99D-02.
 ITry= 3 IFail=1 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11025167 RMS(Int)=  0.02363109
 Iteration  2 RMS(Cart)=  0.02742125 RMS(Int)=  0.00170071
 Iteration  3 RMS(Cart)=  0.00167897 RMS(Int)=  0.00051523
 Iteration  4 RMS(Cart)=  0.00000753 RMS(Int)=  0.00051518
 Iteration  5 RMS(Cart)=  0.00000018 RMS(Int)=  0.00051518
 ITry= 4 IFail=0 DXMaxC= 8.96D-01 DCOld= 1.00D+10 DXMaxT= 1.62D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00003   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00426  -0.00035   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251  -0.00018   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00009   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95293   0.00060   0.00000   0.00000   0.00000   7.95293
    Z8        5.10348  -0.00013   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00024   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00002   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00013   0.00000   0.00000   0.00000   4.60240
    R1        2.93652   0.00020   0.00032  -0.00041  -0.00034   2.93619
    R2        2.06918   0.00003  -0.00001   0.00022   0.00000   2.06918
    R3        2.07201  -0.00009  -0.00014   0.00110   0.00107   2.07308
    R4        2.07353   0.00000   0.00008  -0.00136  -0.00098   2.07255
    R5        2.83919   0.00012  -0.00026   0.00159   0.00099   2.84018
    R6        2.07037  -0.00008  -0.00013   0.00059   0.00028   2.07065
    R7        2.07523   0.00008   0.00011  -0.00064  -0.00034   2.07490
    R8        2.61590  -0.00026   0.00014   0.00362   0.00318   2.61908
    R9        2.65587  -0.00012  -0.00084  -0.00381  -0.00372   2.65215
   R10        2.66109   0.00023   0.00052   0.00067   0.00131   2.66240
   R11        2.03760  -0.00011  -0.00036  -0.00002  -0.00037   2.03723
   R12        2.57590  -0.00017  -0.00052   0.00232   0.00083   2.57673
   R13        1.91744   0.00012   0.00015   0.00027   0.00035   1.91778
   R14        2.54827   0.00033   0.00000  -0.00371  -0.00257   2.54569
   R15        2.03595   0.00001  -0.00026  -0.00043  -0.00056   2.03539
   R16        3.73717  -0.00156  -0.00768   0.00177  -0.00610   3.73106
   R17        2.93518   0.00010   0.00032  -0.00157  -0.00091   2.93427
   R18        2.07227  -0.00019  -0.00038   0.00134   0.00096   2.07323
   R19        2.06917   0.00009   0.00014  -0.00058  -0.00018   2.06898
   R20        2.07273   0.00002   0.00024  -0.00191  -0.00152   2.07121
   R21        2.84272  -0.00002  -0.00089   0.00607   0.00327   2.84599
   R22        2.07109  -0.00002  -0.00021   0.00139   0.00077   2.07186
   R23        2.07522  -0.00002   0.00004  -0.00060  -0.00038   2.07484
   R24        2.61800  -0.00055  -0.00063   0.00496   0.00345   2.62145
   R25        2.65081   0.00038   0.00059  -0.00709  -0.00484   2.64597
   R26        2.66442  -0.00021  -0.00059   0.00831   0.00557   2.67000
   R27        2.03717   0.00013   0.00017  -0.00057  -0.00023   2.03695
   R28        2.58236  -0.00035  -0.00123   0.00479   0.00156   2.58393
   R29        1.91758   0.00010   0.00015   0.00016   0.00026   1.91785
   R30        2.54429   0.00071   0.00116  -0.00632  -0.00316   2.54113
   R31        2.03698   0.00001  -0.00021   0.00034   0.00002   2.03700
   R32        3.77244  -0.00140  -0.00728   0.02060   0.00738   3.77981
   R33        2.91583  -0.00010  -0.00002   0.00126   0.00116   2.91699
   R34        2.07317   0.00001   0.00003  -0.00005  -0.00030   2.07287
   R35        2.07293   0.00005   0.00021  -0.00068  -0.00047   2.07246
   R36        2.06803  -0.00003  -0.00007   0.00016   0.00038   2.06842
   R37        2.84501   0.00024  -0.00020   0.00006  -0.00049   2.84452
   R38        2.07824   0.00000  -0.00007  -0.00006  -0.00011   2.07813
   R39        2.07830  -0.00004  -0.00006  -0.00038  -0.00032   2.07797
   R40        2.62040   0.00058  -0.00018   0.00185   0.00041   2.62081
   R41        2.65478  -0.00036  -0.00094   0.00057  -0.00040   2.65438
   R42        2.65955   0.00093   0.00181  -0.00935  -0.00521   2.65434
   R43        2.03575   0.00004  -0.00003  -0.00073  -0.00055   2.03520
   R44        2.57950  -0.00049  -0.00021   0.00269   0.00201   2.58152
   R45        1.91805   0.00009   0.00016  -0.00032  -0.00006   1.91799
   R46        2.55030  -0.00006  -0.00092   0.00164   0.00030   2.55060
   R47        2.03828   0.00002  -0.00003   0.00008   0.00002   2.03831
   R48        3.76722  -0.00130  -0.00566  -0.00477  -0.00943   3.75778
   R49        1.84659   0.00026   0.00071  -0.00080   0.00015   1.84674
   R50        1.85160  -0.00204  -0.00529   0.00071  -0.00480   1.84680
   R51        3.91993  -0.00184   0.00158  -0.21462  -0.14865   3.77128
    A1        1.91583  -0.00004  -0.00023  -0.00020  -0.00017   1.91566
    A2        1.93928   0.00007   0.00039  -0.00033   0.00003   1.93931
    A3        1.95334  -0.00012  -0.00002  -0.00305  -0.00196   1.95138
    A4        1.88610  -0.00002  -0.00010  -0.00034  -0.00054   1.88556
    A5        1.87773   0.00007  -0.00032   0.00521   0.00350   1.88123
    A6        1.88925   0.00004   0.00026  -0.00105  -0.00071   1.88854
    A7        1.96382  -0.00009  -0.00104   0.00053  -0.00015   1.96367
    A8        1.91009  -0.00010   0.00047   0.00066   0.00103   1.91112
    A9        1.91557   0.00008  -0.00009  -0.00374  -0.00314   1.91244
   A10        1.89076   0.00020   0.00123   0.00102   0.00179   1.89255
   A11        1.92241  -0.00004  -0.00041   0.00063  -0.00010   1.92231
   A12        1.85797  -0.00005  -0.00008   0.00102   0.00069   1.85866
   A13        2.29729   0.00028   0.00226  -0.01074  -0.00466   2.29263
   A14        2.15650  -0.00027  -0.00241   0.00856   0.00287   2.15937
   A15        1.82741  -0.00001   0.00010   0.00054   0.00042   1.82784
   A16        1.91095   0.00007  -0.00003  -0.00269  -0.00210   1.90885
   A17        2.23438  -0.00002  -0.00069   0.00286   0.00126   2.23563
   A18        2.13742  -0.00006   0.00080  -0.00151  -0.00032   2.13711
   A19        1.91324   0.00021   0.00007   0.00114   0.00088   1.91412
   A20        2.18138  -0.00005   0.00033  -0.00049  -0.00006   2.18132
   A21        2.18846  -0.00016  -0.00039  -0.00091  -0.00108   2.18738
   A22        1.90689  -0.00013   0.00048  -0.00135  -0.00018   1.90671
   A23        2.17649   0.00004  -0.00110  -0.00123  -0.00205   2.17444
   A24        2.19979   0.00009   0.00055   0.00247   0.00217   2.20197
   A25        1.86619  -0.00014  -0.00062   0.00276   0.00105   1.86724
   A26        2.15439  -0.00034  -0.00076  -0.01822  -0.01239   2.14201
   A27        2.24523   0.00050   0.00176   0.02120   0.01550   2.26073
   A28        1.93870   0.00010   0.00034   0.00130   0.00107   1.93977
   A29        1.91633  -0.00007  -0.00040  -0.00110  -0.00117   1.91515
   A30        1.95024  -0.00008   0.00046  -0.00548  -0.00310   1.94715
   A31        1.88651  -0.00002  -0.00003  -0.00081  -0.00093   1.88559
   A32        1.88874   0.00003   0.00048  -0.00176  -0.00075   1.88799
   A33        1.88124   0.00004  -0.00089   0.00818   0.00506   1.88630
   A34        1.97294  -0.00027  -0.00203   0.00487   0.00120   1.97414
   A35        1.90527  -0.00006   0.00040  -0.00164  -0.00034   1.90493
   A36        1.91494   0.00018   0.00054  -0.00396  -0.00256   1.91238
   A37        1.89161   0.00025   0.00032   0.00955   0.00704   1.89865
   A38        1.91878  -0.00001   0.00066  -0.00883  -0.00546   1.91331
   A39        1.85647  -0.00007   0.00024  -0.00005   0.00020   1.85667
   A40        2.29064  -0.00003   0.00133   0.00134   0.00321   2.29385
   A41        2.16488   0.00000  -0.00166  -0.00263  -0.00455   2.16033
   A42        1.82650   0.00003   0.00007   0.00151   0.00128   1.82778
   A43        1.91221   0.00019   0.00056  -0.00492  -0.00316   1.90905
   A44        2.23551  -0.00045  -0.00303   0.01353   0.00651   2.24203
   A45        2.13531   0.00025   0.00237  -0.00806  -0.00320   2.13211
   A46        1.91409   0.00003  -0.00045   0.00226   0.00113   1.91522
   A47        2.18198   0.00000   0.00026  -0.00146  -0.00079   2.18118
   A48        2.18701  -0.00003   0.00018  -0.00053  -0.00023   2.18678
   A49        1.90723  -0.00016   0.00067  -0.00105   0.00037   1.90760
   A50        2.17141   0.00020   0.00030  -0.00633  -0.00449   2.16692
   A51        2.20453  -0.00004  -0.00104   0.00761   0.00392   2.20845
   A52        1.86475  -0.00009  -0.00086   0.00219   0.00037   1.86512
   A53        2.11241   0.00026   0.00781  -0.04336  -0.02109   2.09131
   A54        2.30519  -0.00017  -0.00763   0.04533   0.02137   2.32656
   A55        1.94665   0.00004   0.00031  -0.00073  -0.00013   1.94652
   A56        1.94677  -0.00002   0.00004  -0.00175  -0.00117   1.94560
   A57        1.91616   0.00004  -0.00009   0.00075   0.00016   1.91632
   A58        1.89704   0.00002   0.00048  -0.00047   0.00048   1.89753
   A59        1.87657  -0.00005  -0.00025   0.00065   0.00018   1.87675
   A60        1.87802  -0.00003  -0.00054   0.00172   0.00056   1.87859
   A61        1.97575   0.00050  -0.00087  -0.00128  -0.00276   1.97299
   A62        1.90857  -0.00016   0.00024  -0.00148  -0.00043   1.90814
   A63        1.90902  -0.00012   0.00017  -0.00026   0.00026   1.90929
   A64        1.90464  -0.00009   0.00031   0.00243   0.00228   1.90692
   A65        1.90631  -0.00022   0.00018   0.00027   0.00064   1.90695
   A66        1.85569   0.00006   0.00001   0.00042   0.00020   1.85589
   A67        2.31073   0.00046  -0.00150   0.00020  -0.00242   2.30831
   A68        2.14423  -0.00038   0.00180  -0.00021   0.00269   2.14693
   A69        1.82822  -0.00008  -0.00030   0.00009  -0.00033   1.82789
   A70        1.91073  -0.00022   0.00052  -0.00033   0.00039   1.91112
   A71        2.24395  -0.00003  -0.00149   0.00022  -0.00154   2.24242
   A72        2.12849   0.00025   0.00090   0.00032   0.00093   2.12942
   A73        1.91216   0.00030   0.00013  -0.00034  -0.00033   1.91183
   A74        2.18357  -0.00007   0.00046  -0.00123  -0.00031   2.18327
   A75        2.18744  -0.00023  -0.00059   0.00162   0.00064   2.18809
   A76        1.90726   0.00033   0.00109  -0.00380  -0.00186   1.90540
   A77        2.16524  -0.00014  -0.00043   0.00197   0.00108   2.16632
   A78        2.21068  -0.00019  -0.00066   0.00187   0.00078   2.21146
   A79        1.86637  -0.00033  -0.00143   0.00480   0.00188   1.86825
   A80        2.21716  -0.00014  -0.01457   0.03199   0.00595   2.22311
   A81        2.19965   0.00047   0.01575  -0.03673  -0.00876   2.19089
   A82        1.94411  -0.00037  -0.00398   0.02618   0.01561   1.95972
   A83        2.17850   0.00133   0.00384   0.07065   0.05455   2.23305
   A84        2.15379  -0.00088   0.00091  -0.10206  -0.06928   2.08451
   A85        2.06642   0.00046  -0.02088   0.10920   0.05640   2.12283
   A86        1.77891  -0.00042   0.00285  -0.04387  -0.02857   1.75035
   A87        1.82501  -0.00050   0.00511  -0.04089  -0.02378   1.80122
   A88        1.80164  -0.00007  -0.00080  -0.01996  -0.01369   1.78794
   A89        1.70641  -0.00087   0.01790  -0.12815  -0.06990   1.63651
   A90        2.31331   0.00159  -0.00997   0.15982   0.10240   2.41572
    D1        3.12083   0.00007   0.00069   0.00904   0.00691   3.12773
    D2        1.01786  -0.00006  -0.00050   0.00695   0.00403   1.02188
    D3       -1.01512   0.00001  -0.00063   0.00749   0.00440  -1.01072
    D4        1.03562   0.00007   0.00071   0.00980   0.00767   1.04330
    D5       -1.06734  -0.00005  -0.00048   0.00771   0.00479  -1.06255
    D6       -3.10032   0.00002  -0.00061   0.00825   0.00516  -3.09516
    D7       -1.07868   0.00005   0.00012   0.01349   0.00992  -1.06876
    D8        3.10154  -0.00008  -0.00107   0.01141   0.00704   3.10858
    D9        1.06856  -0.00001  -0.00120   0.01195   0.00741   1.07597
   D10       -1.72894   0.00011  -0.02084   0.22600   0.13688  -1.59206
   D11        1.33405   0.00009  -0.02167   0.19361   0.11351   1.44756
   D12        0.38513   0.00006  -0.02008   0.22786   0.13931   0.52443
   D13       -2.83507   0.00004  -0.02091   0.19547   0.11594  -2.71914
   D14        2.41084   0.00010  -0.01970   0.23000   0.14110   2.55195
   D15       -0.80935   0.00008  -0.02052   0.19761   0.11773  -0.69162
   D16        3.06136   0.00006  -0.00110  -0.00120  -0.00151   3.05985
   D17       -0.11200   0.00010   0.00417  -0.04893  -0.02999  -0.14198
   D18       -0.01253   0.00009  -0.00028   0.02631   0.01845   0.00591
   D19        3.09730   0.00013   0.00499  -0.02142  -0.01003   3.08727
   D20       -3.07418  -0.00008   0.00060   0.00736   0.00550  -3.06869
   D21        0.08287  -0.00003   0.00036   0.02497   0.01779   0.10067
   D22        0.00669  -0.00008   0.00010  -0.01823  -0.01287  -0.00618
   D23       -3.11944  -0.00003  -0.00015  -0.00062  -0.00057  -3.12001
   D24        0.01402  -0.00006   0.00035  -0.02522  -0.01763  -0.00361
   D25       -2.94360  -0.00025  -0.00188  -0.05806  -0.04275  -2.98635
   D26       -3.09792  -0.00011  -0.00456   0.01925   0.00890  -3.08902
   D27        0.22765  -0.00029  -0.00680  -0.01359  -0.01623   0.21142
   D28        0.00188   0.00005   0.00013   0.00310   0.00229   0.00417
   D29        3.13784   0.00011   0.00684  -0.01697  -0.00468   3.13317
   D30        3.12793  -0.00001   0.00038  -0.01460  -0.01005   3.11788
   D31       -0.01929   0.00006   0.00709  -0.03467  -0.01702  -0.03631
   D32       -0.00958   0.00001  -0.00029   0.01327   0.00921  -0.00037
   D33        2.93529   0.00009   0.00174   0.04266   0.03253   2.96783
   D34        3.13773  -0.00005  -0.00714   0.03368   0.01634  -3.12911
   D35       -0.20058   0.00002  -0.00511   0.06308   0.03966  -0.16092
   D36        1.04124   0.00007   0.06770  -0.12379  -0.01824   1.02299
   D37        3.00183  -0.00009   0.05970  -0.12846  -0.03015   2.97168
   D38       -0.83348   0.00125   0.05274   0.01075   0.06007  -0.77342
   D39       -1.87436  -0.00006   0.06528  -0.16066  -0.04681  -1.92118
   D40        0.08623  -0.00022   0.05729  -0.16534  -0.05872   0.02751
   D41        2.53410   0.00112   0.05032  -0.02612   0.03150   2.56560
   D42       -1.04357  -0.00007   0.00098  -0.01626  -0.01078  -1.05436
   D43        1.06310   0.00002   0.00032  -0.00209  -0.00127   1.06182
   D44        3.09114   0.00000   0.00115  -0.00532  -0.00267   3.08847
   D45       -3.12924  -0.00007   0.00106  -0.01536  -0.00955  -3.13878
   D46       -1.02257   0.00002   0.00041  -0.00119  -0.00004  -1.02260
   D47        1.00548   0.00001   0.00123  -0.00442  -0.00144   1.00404
   D48        1.06753  -0.00002   0.00214  -0.02138  -0.01312   1.05440
   D49       -3.10899   0.00007   0.00149  -0.00720  -0.00362  -3.11260
   D50       -1.08095   0.00006   0.00232  -0.01044  -0.00501  -1.08596
   D51        1.53950  -0.00016   0.03972  -0.38545  -0.22954   1.30996
   D52       -1.54211  -0.00017   0.04507  -0.39113  -0.22805  -1.77016
   D53       -0.57492  -0.00008   0.04031  -0.39318  -0.23484  -0.80977
   D54        2.62665  -0.00008   0.04566  -0.39886  -0.23335   2.39330
   D55       -2.59735  -0.00014   0.03948  -0.39369  -0.23604  -2.83339
   D56        0.60423  -0.00014   0.04482  -0.39938  -0.23455   0.36968
   D57       -3.09178   0.00016   0.00648  -0.00777   0.00116  -3.09062
   D58        0.03095  -0.00018   0.00263   0.02559   0.02047   0.05142
   D59       -0.00155   0.00016   0.00182  -0.00302  -0.00030  -0.00185
   D60        3.12118  -0.00018  -0.00203   0.03034   0.01901   3.14019
   D61        3.09642  -0.00002  -0.00496   0.00872   0.00099   3.09740
   D62       -0.06039  -0.00002  -0.00570   0.02764   0.01353  -0.04687
   D63        0.00143  -0.00002  -0.00088   0.00427   0.00203   0.00346
   D64        3.12781  -0.00002  -0.00163   0.02319   0.01457  -3.14081
   D65        0.00114  -0.00024  -0.00212   0.00073  -0.00153  -0.00040
   D66        3.10377  -0.00012  -0.01242   0.09845   0.05565  -3.12377
   D67       -3.12288   0.00008   0.00161  -0.03063  -0.01952   3.14078
   D68       -0.02025   0.00020  -0.00870   0.06709   0.03766   0.01741
   D69       -0.00077  -0.00013  -0.00042  -0.00400  -0.00310  -0.00387
   D70        3.13561   0.00000  -0.00461   0.03962   0.02293  -3.12465
   D71       -3.12710  -0.00013   0.00033  -0.02298  -0.01568   3.14041
   D72        0.00928  -0.00001  -0.00386   0.02064   0.01035   0.01963
   D73       -0.00021   0.00022   0.00153   0.00199   0.00280   0.00259
   D74       -3.09682   0.00007   0.01226  -0.10784  -0.06391   3.12246
   D75       -3.13647   0.00009   0.00579  -0.04261  -0.02397   3.12274
   D76        0.05011  -0.00006   0.01652  -0.15244  -0.09068  -0.04057
   D77       -0.60972  -0.00018  -0.06131   0.14419   0.03975  -0.56997
   D78       -2.55775   0.00017  -0.05526   0.16058   0.05869  -2.49906
   D79        1.33181  -0.00115  -0.05296   0.05328  -0.01648   1.31533
   D80        2.48162  -0.00002  -0.07388   0.26824   0.11396   2.59558
   D81        0.53359   0.00033  -0.06783   0.28463   0.13291   0.66650
   D82       -1.86003  -0.00099  -0.06553   0.17733   0.05774  -1.80230
   D83       -1.06878   0.00003   0.00150  -0.00146   0.00028  -1.06850
   D84        3.08687  -0.00008   0.00151  -0.00264  -0.00046   3.08642
   D85        1.06123   0.00001   0.00126  -0.00216  -0.00059   1.06063
   D86        1.05613   0.00007   0.00237  -0.00382  -0.00002   1.05610
   D87       -1.07141  -0.00004   0.00239  -0.00500  -0.00076  -1.07216
   D88       -3.09705   0.00005   0.00214  -0.00453  -0.00090  -3.09795
   D89        3.13621   0.00004   0.00166  -0.00230   0.00004   3.13625
   D90        1.00868  -0.00007   0.00168  -0.00348  -0.00069   1.00798
   D91       -1.01697   0.00002   0.00143  -0.00301  -0.00083  -1.01780
   D92        0.04905   0.00010  -0.00214   0.05185   0.03407   0.08312
   D93       -3.08761  -0.00008  -0.00347   0.02723   0.01552  -3.07209
   D94        2.17879   0.00018  -0.00220   0.05085   0.03329   2.21208
   D95       -0.95788  -0.00001  -0.00353   0.02622   0.01474  -0.94314
   D96       -2.08247   0.00007  -0.00191   0.05285   0.03514  -2.04732
   D97        1.06405  -0.00012  -0.00324   0.02823   0.01660   1.08065
   D98        3.13792   0.00031   0.00018   0.02061   0.01460  -3.13067
   D99        0.00152   0.00005   0.00501  -0.02646  -0.01354  -0.01202
   D100      -0.00796   0.00048   0.00134   0.04200   0.03069   0.02273
   D101       3.13884   0.00021   0.00616  -0.00507   0.00255   3.14138
   D102      -3.14152  -0.00014   0.00035  -0.00966  -0.00633   3.13533
   D103      -0.00486  -0.00001   0.00062   0.00056   0.00101  -0.00385
   D104       0.00383  -0.00029  -0.00067  -0.02846  -0.02051  -0.01668
   D105       3.14049  -0.00015  -0.00040  -0.01824  -0.01317   3.12732
   D106       0.00930  -0.00050  -0.00154  -0.04087  -0.03013  -0.02083
   D107      -3.13318  -0.00034  -0.01124   0.03844   0.01536  -3.11781
   D108      -3.13709  -0.00026  -0.00603   0.00251  -0.00417  -3.14125
   D109       0.00363  -0.00009  -0.01574   0.08182   0.04133   0.04495
   D110       0.00188  -0.00001  -0.00027   0.00387   0.00242   0.00429
   D111       3.14004   0.00012  -0.00056   0.01467   0.00960  -3.13354
   D112      -3.13477  -0.00015  -0.00054  -0.00636  -0.00495  -3.13973
   D113       0.00339  -0.00002  -0.00083   0.00444   0.00223   0.00563
   D114      -0.00675   0.00031   0.00109   0.02225   0.01669   0.00994
   D115       3.13571   0.00015   0.01184  -0.05608  -0.02775   3.10797
   D116       3.13838   0.00017   0.00139   0.01110   0.00927  -3.13553
   D117      -0.00234   0.00001   0.01215  -0.06723  -0.03517  -0.03750
   D118      -1.27366  -0.00016   0.03111  -0.13426  -0.06333  -1.33699
   D119       0.87825   0.00014   0.00901  -0.04014  -0.01851   0.85974
   D120       2.86513  -0.00019   0.02804  -0.14991  -0.07714   2.78799
   D121       1.86689   0.00003   0.01885  -0.04041  -0.00987   1.85702
   D122      -2.26439   0.00034  -0.00325   0.05371   0.03495  -2.22944
   D123      -0.27750   0.00000   0.01577  -0.05606  -0.02368  -0.30118
   D124      -1.35068   0.00140  -0.04465   0.56328   0.35088  -0.99980
   D125       2.80147   0.00140  -0.03110   0.50856   0.32244   3.12391
   D126       0.77660   0.00149  -0.04267   0.58172   0.36563   1.14223
   D127       1.92668   0.00066  -0.08972   0.61370   0.34118   2.26786
   D128      -0.20435   0.00067  -0.07618   0.55899   0.31274   0.10839
   D129      -2.22923   0.00076  -0.08774   0.63215   0.35594  -1.87329
         Item               Value     Threshold  Converged?
 Maximum Force            0.002041     0.000015     NO 
 RMS     Force            0.000392     0.000010     NO 
 Maximum Displacement     0.896397     0.000060     NO 
 RMS     Displacement     0.123037     0.000040     NO 
 Predicted change in Energy=-2.151358D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648139    3.075850
      2          6           0       -3.131487   -3.315362    1.695587
      3          6           0       -1.902297   -2.781759    1.014971
      4          6           0       -1.730943   -1.735136    0.122728
      5          7           0       -0.602334   -3.236005    1.285995
      6          6           0        0.299038   -2.496362    0.579089
      7          7           0       -0.357565   -1.568293   -0.143614
      8          6           0       -2.046020    4.208509    2.700644
      9          6           0       -2.102819    4.414839    1.162714
     10          6           0       -1.123460    3.549981    0.413706
     11          6           0       -1.135126    2.194775    0.117673
     12          7           0        0.097076    4.014148   -0.091625
     13          6           0        0.781228    2.980153   -0.668210
     14          7           0        0.058186    1.851877   -0.556656
     15          6           0        5.226601    0.279532    2.435484
     16          6           0        5.578124   -0.152554    0.995884
     17          6           0        4.371257   -0.266093    0.103484
     18          6           0        3.030343    0.023671    0.306977
     19          7           0        4.440784   -0.722027   -1.223278
     20          6           0        3.189962   -0.722220   -1.772479
     21          7           0        2.303641   -0.278117   -0.856538
     22          1           0       -4.295046   -3.058455    3.524128
     23          1           0       -3.515182   -1.563864    2.972583
     24          1           0       -2.557053   -2.828501    3.773092
     25          1           0       -3.993137   -3.140615    1.041621
     26          1           0       -3.051574   -4.403124    1.821942
     27          1           0       -2.490603   -1.147077   -0.366462
     28          1           0       -0.373262   -4.014200    1.895792
     29          1           0        1.366380   -2.636611    0.613983
     30          1           0       -2.280619    3.171079    2.969618
     31          1           0       -2.779230    4.859207    3.188199
     32          1           0       -1.055731    4.450474    3.103239
     33          1           0       -3.115453    4.190946    0.807050
     34          1           0       -1.918057    5.470995    0.926251
     35          1           0       -1.899128    1.466999    0.337951
     36          1           0        0.421162    4.974429   -0.038626
     37          1           0        1.756542    3.075544   -1.117219
     38          1           0        4.752240    1.268393    2.454441
     39          1           0        4.556477   -0.441641    2.918799
     40          1           0        6.138678    0.339813    3.037599
     41          1           0        6.101039   -1.119575    1.023540
     42          1           0        6.284678    0.568752    0.560391
     43          1           0        2.553526    0.400170    1.196238
     44          1           0        5.290844   -1.008849   -1.697905
     45          1           0        2.972028   -1.036554   -2.781009
     46          8           0       -0.909948    0.122334   -2.696546
     47          1           0       -1.134008   -0.558284   -3.361062
     48          1           0       -1.305575    0.990690   -2.907559
     49         27           0        0.353810   -0.032175   -1.159745
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553763   0.000000
     3  C    2.541875   1.502957   0.000000
     4  C    3.505393   2.632969   1.385958   0.000000
     5  N    3.359758   2.563334   1.403459   2.208971   0.000000
     6  C    4.452317   3.699436   2.262149   2.215525   1.363546
     7  N    4.548798   3.758930   2.280574   1.408879   2.210194
     8  C    6.996080   7.667921   7.192079   6.486281   7.714029
     9  C    7.428842   7.816529   7.200907   6.248364   7.797568
    10  C    7.114398   7.266934   6.407733   5.327867   6.861637
    11  C    6.104341   6.069340   5.114645   3.974824   5.580521
    12  N    8.157099   8.206062   7.169825   6.036709   7.412943
    13  C    7.940182   7.780128   6.575260   5.400976   6.661365
    14  N    6.730178   6.476648   5.271061   4.065613   5.451439
    15  C    9.117418   9.128437   7.887367   7.603627   6.903391
    16  C    9.532971   9.292484   7.929047   7.529238   6.913023
    17  C    8.640387   8.253726   6.820327   6.276567   5.912301
    18  C    7.480084   7.144616   5.718622   5.079094   4.977982
    19  N    9.133612   8.519651   7.034695   6.397526   6.168434
    20  C    8.392564   7.662414   6.159763   5.369647   5.482234
    21  N    7.309738   6.728954   5.240294   4.399969   4.667359
    22  H    1.094963   2.182529   3.478172   4.460417   4.321676
    23  H    1.097029   2.201292   2.813702   3.366678   3.758367
    24  H    1.096748   2.209759   2.835158   3.899110   3.189457
    25  H    2.179775   1.095741   2.121579   2.817314   3.400936
    26  H    2.182407   1.097988   2.144962   3.427762   2.765535
    27  H    3.860210   3.060104   2.219605   1.078056   3.264934
    28  H    3.510618   2.852413   2.152372   3.190797   1.014847
    29  H    5.350605   4.675615   3.296378   3.263034   2.164880
    30  H    5.923891   6.664912   6.276946   5.698936   6.833882
    31  H    7.532520   8.317184   7.992265   7.347202   8.595912
    32  H    7.470799   8.160788   7.575139   6.899357   7.911378
    33  H    7.210601   7.558732   7.080509   6.124020   7.855238
    34  H    8.525884   8.903054   8.253246   7.253205   8.813194
    35  H    5.160998   5.121803   4.302361   3.213763   4.969779
    36  H    9.071070   9.184196   8.164985   7.048110   8.379343
    37  H    8.761829   8.523403   7.227817   6.069816   7.153697
    38  H    9.051359   9.150947   7.922037   7.515965   7.094105
    39  H    8.243041   8.298151   7.128567   7.001627   6.089979
    40  H    9.980712  10.054713   8.859600   8.644814   7.829165
    41  H    9.824374   9.513814   8.174124   7.907611   7.034441
    42  H   10.495867  10.248863   8.857716   8.351624   7.901495
    43  H    6.934102   6.809839   5.478311   4.905979   4.815525
    44  H   10.036557   9.368642   7.889498   7.290246   6.970898
    45  H    8.792138   7.904795   6.419832   5.571144   5.844157
    46  O    6.864257   6.003651   4.816002   3.474555   5.218592
    47  H    7.131950   6.095991   4.968276   3.725333   5.389620
    48  H    7.304996   6.562393   5.474823   4.098012   5.995448
    49  Co   6.225454   5.574902   4.168887   2.981779   4.142509
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347123   0.000000
     8  C    7.413203   6.656735   0.000000
     9  C    7.339907   6.367910   1.552749   0.000000
    10  C    6.213623   5.205183   2.552422   1.506033   0.000000
    11  C    4.927118   3.851435   3.399499   2.637656   1.387211
    12  N    6.548082   5.601164   3.525252   2.563875   1.400186
    13  C    5.637418   4.718094   4.566330   3.705177   2.263424
    14  N    4.500567   3.470016   4.537775   3.767618   2.285048
    15  C    5.952535   6.422548   8.270320   8.511234   7.423389
    16  C    5.791019   6.207671   8.947215   8.937885   7.678472
    17  C    4.667255   4.911063   8.243103   8.058954   6.697057
    18  C    3.726210   3.770319   7.000855   6.809111   5.449801
    19  N    4.852923   4.990591   9.043560   8.654426   7.203512
    20  C    4.127335   3.994244   8.469736   7.938404   6.452652
    21  N    3.316635   3.042175   7.190474   6.746711   5.292719
    22  H    5.485873   5.583608   7.651471   8.138321   7.962732
    23  H    4.598548   4.436356   5.962607   6.404318   6.198354
    24  H    4.297583   4.665454   7.136582   7.712741   7.350217
    25  H    4.364832   4.134533   7.781597   7.789278   7.307078
    26  H    4.050558   4.376912   8.714556   8.893323   8.303772
    27  H    3.239866   2.185620   6.187657   5.781321   4.953796
    28  H    2.118850   3.184633   8.429641   8.635825   7.744431
    29  H    1.077082   2.165004   7.928070   7.877778   6.671831
    30  H    6.670018   5.987654   1.097108   2.200785   2.831125
    31  H    8.389730   7.634015   1.094858   2.181189   3.486180
    32  H    7.514336   6.874230   1.096039   2.205289   2.837086
    33  H    7.512044   6.455892   2.174786   1.096381   2.129223
    34  H    8.277367   7.289123   2.181449   1.097960   2.141117
    35  H    4.538535   3.438214   3.622123   3.067815   2.224008
    36  H    7.497280   6.589738   3.765265   2.850761   2.149306
    37  H    6.003992   5.194476   5.506285   4.678298   3.295943
    38  H    6.125466   6.395841   7.410887   7.652484   6.625262
    39  H    5.274648   5.898774   8.078641   8.427067   7.380394
    40  H    6.941870   7.480786   9.059229   9.383139   8.362334
    41  H    5.979657   6.578538   9.878042   9.897090   8.623806
    42  H    6.724818   7.012987   9.339649   9.246907   7.986849
    43  H    3.722028   3.760918   6.158125   6.148190   4.904477
    44  H    5.684675   5.885008  10.019862   9.605508   8.147708
    45  H    4.534995   4.280746   9.096154   8.427616   6.929324
    46  O    4.364516   3.111399   6.864193   5.894271   4.633359
    47  H    4.618934   3.460484   7.765202   6.792282   5.579142
    48  H    5.185656   3.884135   6.508038   5.378431   4.196897
    49  Co   3.016415   1.974394   6.216525   5.586123   4.182095
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207316   0.000000
    13  C    2.215140   1.367355   0.000000
    14  N    1.412901   2.212053   1.344709   0.000000
    15  C    7.036475   6.829763   6.057030   6.175572   0.000000
    16  C    7.165817   6.970363   5.966010   6.074360   1.543604
    17  C    6.031278   6.052036   4.901217   4.850171   2.543137
    18  C    4.701134   4.968585   3.840611   3.594707   3.069129
    19  N    6.434023   6.525319   5.235130   5.126065   3.873909
    20  C    5.548686   5.901220   4.552908   4.232284   4.781042
    21  N    4.346193   4.886467   3.601324   3.109481   4.437576
    22  H    7.013235   9.076680   8.933591   7.727534  10.148353
    23  H    5.286071   7.317923   7.236202   6.073860   8.950160
    24  H    6.373168   8.294713   8.038019   6.891453   8.487305
    25  H    6.122768   8.318937   7.948704   6.625155   9.931960
    26  H    7.078812   9.188373   8.683548   7.379253   9.530576
    27  H    3.638637   5.780127   5.275412   3.940333   8.333148
    28  H    6.503347   8.284046   7.538430   6.372716   7.077137
    29  H    5.463162   6.807466   5.790894   4.819574   5.169436
    30  H    3.224735   3.966788   4.758693   4.432258   8.062549
    31  H    4.385249   4.443479   5.574908   5.578431   9.253828
    32  H    3.742738   3.424397   4.445232   4.624753   7.570360
    33  H    2.895106   3.340541   4.338956   4.171680   9.356325
    34  H    3.464159   2.686864   4.004090   4.382072   8.959644
    35  H    1.077905   3.264557   3.238256   2.186213   7.522349
    36  H    3.189504   1.014880   2.122065   3.185975   7.159296
    37  H    3.265342   2.164867   1.077936   2.167027   5.699184
    38  H    6.401543   5.974292   5.333855   5.607255   1.096915
    39  H    6.869595   6.985911   6.231196   6.129734   1.096700
    40  H    8.054506   7.732640   7.028988   7.223392   1.094559
    41  H    8.010467   7.977861   6.926050   6.916836   2.171572
    42  H    7.608774   7.112123   6.132885   6.454720   2.172361
    43  H    4.241470   4.555609   3.643284   3.377398   2.948833
    44  H    7.406255   7.401747   6.108113   6.071814   4.330007
    45  H    5.975998   6.403727   5.039589   4.667040   5.833266
    46  O    3.502219   4.790190   3.891189   2.916802   8.001230
    47  H    4.436319   5.754295   4.841499   3.885215   8.646342
    48  H    3.260506   4.363280   3.650671   2.851006   8.468954
    49  Co   2.967832   4.192794   3.081950   2.000191   6.063574
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505257   0.000000
    18  C    2.645153   1.386875   0.000000
    19  N    2.557836   1.404638   2.210677   0.000000
    20  C    3.700226   2.263348   2.214943   1.366081   0.000000
    21  N    3.764236   2.279654   1.404614   2.213354   1.349719
    22  H   10.597913   9.726402   8.573849  10.213300   9.462420
    23  H    9.412086   8.491870   7.243592   9.033900   8.257296
    24  H    9.003037   8.248238   7.167136   8.852721   8.259417
    25  H   10.026945   8.894158   7.738326   9.061477   8.084844
    26  H    9.655123   8.669863   7.673418   8.885903   8.088614
    27  H    8.243144   6.934126   5.683751   6.997066   5.867385
    28  H    7.151303   6.306436   5.514823   6.613777   6.081933
    29  H    4.904608   3.861250   3.152797   4.061173   3.561678
    30  H    8.757968   8.017252   6.723255   8.826886   8.220251
    31  H    9.988461   9.322747   8.089189  10.136070   9.559911
    32  H    8.344869   7.790810   6.641661   8.699724   8.279812
    33  H    9.720079   8.741340   7.442248   9.238845   8.399490
    34  H    9.371333   8.552578   7.385357   9.132845   8.469410
    35  H    7.678875   6.509708   5.136520   6.886491   5.928358
    36  H    7.345095   6.564032   5.606895   7.071801   6.566910
    37  H    5.430498   4.415131   3.600671   4.651661   4.111821
    38  H    2.197399   2.833160   3.020904   4.193375   4.926470
    39  H    2.196574   2.826858   3.060590   4.153168   4.894301
    40  H    2.173763   3.478495   4.149455   4.708016   5.741053
    41  H    1.099697   2.137073   3.354049   2.821822   4.055858
    42  H    1.099617   2.137034   3.309385   2.871852   4.084870
    43  H    3.081207   2.223098   1.076983   3.267282   3.236989
    44  H    2.841174   2.154606   3.193042   1.014958   2.121656
    45  H    4.673127   3.297234   3.265446   2.163954   1.078626
    46  O    7.470253   5.990172   4.955480   5.613715   4.286774
    47  H    8.012509   6.511251   5.579875   5.972875   4.609467
    48  H    7.995573   6.547694   5.483480   6.228230   4.942906
    49  Co   5.652848   4.217860   3.052577   4.145274   2.982510
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.394235   0.000000
    23  H    7.083362   1.773751   0.000000
    24  H    7.180827   1.770729   1.777113   0.000000
    25  H    7.172608   2.502148   2.538346   3.101723   0.000000
    26  H    7.271056   2.500360   3.098436   2.555578   1.757661
    27  H    4.896942   4.695324   3.517484   4.468501   2.866094
    28  H    5.357186   4.352622   4.127383   3.114335   3.820504
    29  H    2.933153   6.379548   5.526611   5.040845   5.400121
    30  H    6.895786   6.570577   4.893244   6.059450   6.818165
    31  H    8.281761   8.068452   6.468690   7.713126   8.371291
    32  H    7.023160   8.188670   6.499094   7.462314   8.396621
    33  H    7.218492   7.831205   6.161750   7.640801   7.387635
    34  H    7.352099   9.227706   7.498502   8.797411   8.858843
    35  H    4.704837   6.030911   4.328862   5.539348   5.109807
    36  H    5.639322   9.973117   8.204356   9.180668   9.300909
    37  H    3.407978   9.787225   8.126603   8.796590   8.738423
    38  H    4.398854  10.085595   8.754452   8.482284   9.895303
    39  H    4.399453   9.250059   8.149476   7.551770   9.159921
    40  H    5.500332  10.983967   9.839981   9.284121  10.897292
    41  H    4.320067  10.866958   9.821806   9.243539  10.294528
    42  H    4.309703  11.570261  10.315231  10.001950  10.937297
    43  H    2.176329   8.017737   6.621333   6.571340   7.444452
    44  H    3.188299  11.106746   9.983366   9.738194   9.911696
    45  H    2.173835   9.831236   8.687104   8.760026   8.219069
    46  O    3.724667   7.763575   6.462936   7.299082   5.841813
    47  H    4.262459   7.978024   6.840778   7.620701   5.850356
    48  H    4.340852   8.166953   6.781164   7.796378   6.315591
    49  Co   1.988533   7.260089   5.864410   6.373808   5.779650
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.963034   0.000000
    28  H    2.707410   4.221530   0.000000
    29  H    4.908976   4.249270   2.562643   0.000000
    30  H    7.699356   5.460769   7.511281   7.251129   0.000000
    31  H    9.366515   6.985297   9.284199   8.944269   1.773744
    32  H    9.165768   6.740197   8.577552   7.892387   1.776248
    33  H    8.654024   5.501097   8.719484   8.169433   2.532544
    34  H    9.979246   6.767407   9.658951   8.753188   3.097809
    35  H    6.163498   2.771179   5.899040   5.251604   3.158338
    36  H   10.171534   6.786656   9.228680   7.697224   4.427327
    37  H    9.364140   6.035927   7.992420   5.981472   5.745436
    38  H    9.667764   8.139457   7.381643   5.486382   7.303885
    39  H    8.647478   7.807171   6.173496   4.506306   7.733059
    40  H   10.413164   9.394837   7.916218   6.124364   8.882862
    41  H    9.756508   8.703400   7.145366   4.988600   9.615046
    42  H   10.652543   8.989366   8.192370   5.870851   9.270426
    43  H    7.408123   5.502658   5.342484   3.312156   5.847373
    44  H    9.669868   7.895744   7.350434   4.836926   9.827748
    45  H    8.294862   5.973491   6.475323   4.082189   8.852355
    46  O    6.744113   3.088555   6.203912   4.873710   6.578678
    47  H    6.732264   3.339859   6.336924   5.135403   7.436422
    48  H    7.383083   3.525836   6.999308   5.718209   6.343975
    49  Co   6.292240   3.156420   5.071633   3.309757   5.852579
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773339   0.000000
    33  H    2.495894   3.095527   0.000000
    34  H    2.496460   2.554280   1.756841   0.000000
    35  H    4.517252   4.154426   3.019833   4.047029   0.000000
    36  H    4.546227   3.510991   3.719766   2.578665   4.222277
    37  H    6.503177   5.254672   5.355676   4.839074   4.250748
    38  H    8.375881   6.654255   8.553117   8.030573   6.982812
    39  H    9.054510   7.447394   9.207543   8.991613   7.209612
    40  H    9.998834   8.286214  10.268666   9.782525   8.553652
    41  H   10.922030   9.304296  10.639183  10.380316   8.435820
    42  H   10.366668   8.684206  10.076884   9.562986   8.235958
    43  H    7.231127   5.750508   6.830723   6.766182   4.658423
    44  H   11.110094   9.650606  10.196985  10.042053   7.872117
    45  H   10.171942   8.997482   8.789673   8.944546   6.302686
    46  O    7.782185   7.238201   5.804571   6.538280   3.463347
    47  H    8.657296   8.178078   6.622271   7.439623   4.286009
    48  H    7.368538   6.939900   5.226435   5.928437   3.333543
    49  Co   7.255768   6.344602   5.808512   6.308537   3.092950
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.559759   0.000000
    38  H    6.221601   4.999676   0.000000
    39  H    7.428392   6.041496   1.782741   0.000000
    40  H    7.977017   6.629468   1.767637   1.768656   0.000000
    41  H    8.397980   6.407536   3.093400   2.537178   2.487501
    42  H    7.358643   5.440808   2.534815   3.093488   2.492045
    43  H    5.195739   3.625589   2.677914   2.772665   4.030826
    44  H    7.890921   5.432380   4.766330   4.709031   4.996269
    45  H    7.082337   4.599451   5.990983   5.945773   6.765963
    46  O    5.690274   4.280875   7.739928   7.856969   9.089050
    47  H    6.638377   5.157016   8.473767   8.475368   9.728380
    48  H    5.204092   4.114425   8.094769   8.388186   9.549107
    49  Co   5.131036   3.409895   5.839521   5.870655   7.156868
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760307   0.000000
    43  H    3.863197   3.788696   0.000000
    44  H    2.841643   2.928555   4.225436   0.000000
    45  H    4.926682   4.971480   4.249449   2.559452   0.000000
    46  O    8.033387   7.910093   5.217913   6.381746   4.052147
    47  H    8.478542   8.466694   5.940162   6.651904   4.174294
    48  H    8.646657   8.355636   5.664144   6.998154   4.735358
    49  Co   6.243381   6.204449   3.252127   5.061405   3.239189
                   46         47         48         49
    46  O    0.000000
    47  H    0.977254   0.000000
    48  H    0.977286   1.623090   0.000000
    49  Co   1.995674   2.708540   2.618141   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.317973   -2.892053    1.967447
      2          6           0       -3.815166   -3.489075    0.623971
      3          6           0       -2.477330   -2.939658    0.215050
      4          6           0       -2.136126   -1.850045   -0.570572
      5          7           0       -1.253638   -3.428151    0.698423
      6          6           0       -0.231743   -2.666428    0.213897
      7          7           0       -0.736251   -1.691072   -0.566419
      8          6           0       -2.894609    3.952805    2.226477
      9          6           0       -2.661416    4.241256    0.718682
     10          6           0       -1.564072    3.401934    0.119091
     11          6           0       -1.527762    2.064684   -0.248059
     12          7           0       -0.267932    3.872864   -0.123328
     13          6           0        0.506204    2.860195   -0.618175
     14          7           0       -0.231285    1.739177   -0.705750
     15          6           0        4.276888   -0.071198    3.106940
     16          6           0        4.889183   -0.431861    1.736636
     17          6           0        3.870033   -0.478811    0.629872
     18          6           0        2.516382   -0.179057    0.595259
     19          7           0        4.184067   -0.864804   -0.683673
     20          6           0        3.058148   -0.816082   -1.455755
     21          7           0        2.018584   -0.407194   -0.698221
     22          1           0       -5.298913   -3.311092    2.214647
     23          1           0       -4.421200   -1.801891    1.901399
     24          1           0       -3.636955   -3.122196    2.795762
     25          1           0       -4.538202   -3.266286   -0.168640
     26          1           0       -3.766440   -4.583134    0.702947
     27          1           0       -2.787487   -1.224928   -1.159776
     28          1           0       -1.147125   -4.241111    1.296475
     29          1           0        0.809403   -2.825205    0.439534
     30          1           0       -3.181242    2.906416    2.389442
     31          1           0       -3.702433    4.588261    2.603743
     32          1           0       -1.995816    4.157381    2.819454
     33          1           0       -3.590840    4.052590    0.168566
     34          1           0       -2.429718    5.305407    0.579339
     35          1           0       -2.323578    1.338436   -0.214583
     36          1           0        0.045913    4.823735    0.041978
     37          1           0        1.548840    2.963810   -0.871398
     38          1           0        3.812939    0.922650    3.091465
     39          1           0        3.524100   -0.806285    3.416306
     40          1           0        5.060488   -0.057368    3.871034
     41          1           0        5.392227   -1.407142    1.808094
     42          1           0        5.668808    0.300248    1.480982
     43          1           0        1.883692    0.157265    1.399301
     44          1           0        5.106305   -1.139477   -1.006429
     45          1           0        3.031045   -1.073015   -2.502982
     46          8           0       -0.791557    0.141060   -3.080587
     47          1           0       -0.891124   -0.499738   -3.811675
     48          1           0       -1.135805    1.025534   -3.313583
     49         27           0        0.161366   -0.114693   -1.345870
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1950495      0.1667476      0.1209265
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2168.5436174366 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13190 LenP2D=   51949.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.56D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999892   -0.009202   -0.006958    0.009156 Ang=  -1.69 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.5591 S= 0.8450
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -2.95D-03 DF= -9.18D-07 DXR=  1.50D-02 DFR=  2.25D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.26D-04 Max=6.76D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.48D-05 Max=1.94D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.15D-05 Max=9.40D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.58D-05 Max=9.04D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.40D-05 Max=9.18D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.21D-05 Max=6.43D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.23D-06 Max=3.30D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.07D-06 Max=4.91D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.23D-06 Max=2.70D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.16D-06 Max=1.71D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.00D-06 Max=1.34D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.63D-06 Max=1.16D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.08D-06 Max=6.63D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.05D-06 Max=9.37D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.08D-06 Max=7.50D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.22D-07 Max=4.89D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.62D-07 Max=2.50D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.27D-07 Max=1.22D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.66D-07 Max=1.53D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.50D-07 Max=1.23D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.40D-07 Max=1.13D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.09D-07 Max=4.18D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.72D-08 Max=3.32D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.31D-08 Max=2.06D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.70D-08 Max=1.57D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.88D-08 Max=7.55D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.06D-08 Max=3.52D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.05D-09 Max=2.75D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=4.30D-09 Max=1.71D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Minimum is close to point  2 DX=  1.48D-02 DF= -6.57D-08 DXR=  1.46D-02 DFR=  2.14D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.35D-06 Max=3.69D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.52D-06 Max=7.03D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.49D-06 Max=6.78D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.07D-06 Max=4.03D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.55D-07 Max=3.20D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.73D-07 Max=2.68D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.87D-07 Max=3.54D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.89D-07 Max=3.06D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.10D-07 Max=1.05D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.81D-07 Max=1.24D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.40D-07 Max=9.71D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.10D-07 Max=6.69D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.62D-07 Max=7.09D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=8.44D-08 Max=3.86D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.10D-08 Max=3.44D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.36D-08 Max=2.67D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.06D-08 Max=3.19D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.67D-08 Max=2.21D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.24D-08 Max=1.46D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.15D-08 Max=1.11D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.20D-08 Max=5.22D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.43D-09 Max=3.54D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.81D-09 Max=1.24D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.63D-09 Max=1.19D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.07D-09 Max=9.50D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.24D-09 Max=4.70D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=8.25D-10 Max=2.82D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=5.02D-10 Max=1.78D-08 NDo=     1
 Linear equations converged to 1.999D-09 1.999D-08 after    27 iterations.
     Minimum is close to point  2 DX=  2.94D-03 DF= -2.05D-12 DXR=  2.93D-03 DFR=  8.37D-06 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.53111334     a.u. after   11 cycles
            Convg  =    0.1222D-05                    84 Fock formations.
              S**2 =  1.4910                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.4910 S= 0.8195
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.4910,   after     0.7550
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13190 LenP2D=   51949.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000111367   -0.000487793   -0.000527385
      3        6          -0.000884903    0.002923174    0.000629847
      4        6           0.000109265   -0.004276262   -0.001900810
      5        7           0.000425925   -0.000513872   -0.000709323
      6        6           0.000643496   -0.000734079    0.001431122
      7        7          -0.000677837    0.002941932   -0.000892742
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000245153    0.000074825   -0.000770053
     10        6          -0.001091822   -0.001777540    0.001873767
     11        6           0.001257767    0.001844933   -0.002985806
     12        7           0.001414785   -0.000468033   -0.000482857
     13        6           0.002552151    0.002165818    0.001525692
     14        7          -0.004046413   -0.003033660   -0.000511641
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000114031    0.000154627    0.000446312
     17        6           0.000580359    0.001782267   -0.001077423
     18        6           0.000023186   -0.002518479    0.002765911
     19        7          -0.001044340   -0.000685593    0.000319007
     20        6           0.001426248   -0.000482041    0.000960085
     21        7          -0.002708372    0.003440257   -0.001620814
     22        1           0.000000321   -0.000059495    0.000067676
     23        1          -0.000033480   -0.000420321    0.000007217
     24        1           0.000098905   -0.000175513    0.000099516
     25        1          -0.000159332   -0.000152151    0.000330401
     26        1           0.000039201   -0.000140952   -0.000266039
     27        1           0.000059816    0.000801761    0.000823888
     28        1           0.000034762    0.000192638    0.000303043
     29        1           0.000128279   -0.000148809   -0.000471164
     30        1          -0.000070949    0.000457181   -0.000081302
     31        1           0.000031674    0.000075032    0.000158947
     32        1           0.000180152    0.000320112    0.000179709
     33        1          -0.000141757    0.000254548    0.000070724
     34        1          -0.000087109    0.000008285   -0.000030456
     35        1           0.000042206    0.000070864    0.001166590
     36        1           0.000001240    0.000028442   -0.000084092
     37        1          -0.000212809   -0.000394889   -0.000704250
     38        1           0.000024355    0.000115581    0.000068098
     39        1          -0.000074275   -0.000097507    0.000139454
     40        1          -0.000157776    0.000033528   -0.000059258
     41        1          -0.000075270   -0.000012005   -0.000124493
     42        1           0.000089838    0.000052085    0.000008160
     43        1          -0.000038426    0.000276837    0.000038874
     44        1          -0.000074429   -0.000252481   -0.000140381
     45        1          -0.000105278    0.000020293   -0.000065074
     46        8          -0.003256169    0.002277806   -0.003129865
     47        1          -0.001706674   -0.000540287    0.000955723
     48        1          -0.000955383   -0.000071525   -0.001451932
     49       27           0.008227581   -0.002430036    0.004175699
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008227581 RMS     0.001391623

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006669010 RMS     0.000700005
 Search for a local minimum.
 Step number   9 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9
 DE= -1.92D-03 DEPred=-2.15D-03 R= 8.94D-01
 TightC=F SS=  1.41D+00  RLast= 1.13D+00 DXNew= 2.7311D+00 3.3945D+00
 Trust test= 8.94D-01 RLast= 1.13D+00 DXMaxT set to 2.73D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00149   0.00230   0.00230   0.00230   0.00633
     Eigenvalues ---    0.00720   0.00764   0.00934   0.01130   0.01236
     Eigenvalues ---    0.01418   0.01439   0.01481   0.01650   0.01675
     Eigenvalues ---    0.01846   0.01854   0.01869   0.01907   0.01919
     Eigenvalues ---    0.01953   0.02117   0.02126   0.02144   0.02201
     Eigenvalues ---    0.02276   0.02284   0.02315   0.02784   0.03312
     Eigenvalues ---    0.03886   0.04022   0.04079   0.04260   0.04819
     Eigenvalues ---    0.05296   0.05315   0.05341   0.05367   0.05371
     Eigenvalues ---    0.05395   0.05560   0.05565   0.05570   0.07892
     Eigenvalues ---    0.08612   0.09404   0.09462   0.09492   0.11093
     Eigenvalues ---    0.11573   0.11743   0.12841   0.12888   0.12946
     Eigenvalues ---    0.13460   0.14703   0.15958   0.15991   0.15996
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16003   0.16008   0.16028   0.16050
     Eigenvalues ---    0.16287   0.16874   0.17323   0.21438   0.22254
     Eigenvalues ---    0.22576   0.22751   0.22791   0.23220   0.23415
     Eigenvalues ---    0.23598   0.23948   0.24250   0.24810   0.24835
     Eigenvalues ---    0.25236   0.27397   0.27439   0.28020   0.31808
     Eigenvalues ---    0.31998   0.32166   0.33710   0.33717   0.33764
     Eigenvalues ---    0.33783   0.33844   0.33909   0.34022   0.34023
     Eigenvalues ---    0.34089   0.34105   0.34114   0.34205   0.34238
     Eigenvalues ---    0.34257   0.34399   0.35715   0.36005   0.36196
     Eigenvalues ---    0.36318   0.36347   0.36366   0.39300   0.39931
     Eigenvalues ---    0.40489   0.42707   0.42949   0.43055   0.45275
     Eigenvalues ---    0.45422   0.45452   0.45507   0.45577   0.45665
     Eigenvalues ---    0.47706   0.49481   0.49623   0.50090   0.53226
     Eigenvalues ---    0.54301   0.54749   0.549761000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-3.50082294D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01619    0.38984   -0.94747    0.53128    0.01016
 Iteration  1 RMS(Cart)=  0.07565891 RMS(Int)=  0.00303593
 Iteration  2 RMS(Cart)=  0.00405757 RMS(Int)=  0.00023687
 Iteration  3 RMS(Cart)=  0.00001150 RMS(Int)=  0.00023668
 New curvilinear step failed, DQL= 5.67D-05 SP=-5.22D-05.
 ITry= 1 IFail=1 DXMaxC= 5.25D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06912959 RMS(Int)=  0.00254020
 Iteration  2 RMS(Cart)=  0.00340334 RMS(Int)=  0.00020967
 Iteration  3 RMS(Cart)=  0.00000658 RMS(Int)=  0.00020959
 New curvilinear step failed, DQL= 5.50D-05 SP=-6.55D-05.
 ITry= 2 IFail=1 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06266115 RMS(Int)=  0.00208959
 Iteration  2 RMS(Cart)=  0.00280946 RMS(Int)=  0.00018644
 Iteration  3 RMS(Cart)=  0.00000298 RMS(Int)=  0.00018642
 Iteration  4 RMS(Cart)=  0.00000390 RMS(Int)=  0.00018645
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018645
 ITry= 3 IFail=0 DXMaxC= 4.36D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00003   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00426  -0.00103   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251  -0.00005   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00024   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95293   0.00123   0.00000   0.00000   0.00000   7.95293
    Z8        5.10348   0.00018   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00067   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00024   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00033   0.00000   0.00000   0.00000   4.60240
    R1        2.93619   0.00035   0.00015   0.00043   0.00056   2.93675
    R2        2.06918   0.00005   0.00004   0.00008   0.00012   2.06930
    R3        2.07308  -0.00041   0.00028  -0.00088  -0.00050   2.07258
    R4        2.07255   0.00017  -0.00020   0.00018  -0.00003   2.07252
    R5        2.84018  -0.00003  -0.00012   0.00082   0.00052   2.84070
    R6        2.07065  -0.00010  -0.00005  -0.00002  -0.00007   2.07058
    R7        2.07490   0.00011   0.00001   0.00009   0.00008   2.07498
    R8        2.61908  -0.00119   0.00083  -0.00161  -0.00054   2.61854
    R9        2.65215   0.00067  -0.00118   0.00118  -0.00021   2.65194
   R10        2.66240   0.00015   0.00045   0.00048   0.00080   2.66320
   R11        2.03723   0.00002  -0.00024   0.00017  -0.00010   2.03713
   R12        2.57673  -0.00029  -0.00038   0.00001  -0.00033   2.57639
   R13        1.91778   0.00004   0.00016   0.00008   0.00022   1.91801
   R14        2.54569   0.00108  -0.00026   0.00141   0.00087   2.54657
   R15        2.03539   0.00013  -0.00023   0.00030   0.00001   2.03540
   R16        3.73106  -0.00110  -0.00481  -0.00658  -0.01014   3.72093
   R17        2.93427   0.00012  -0.00009   0.00003  -0.00001   2.93426
   R18        2.07323  -0.00044   0.00019  -0.00091  -0.00066   2.07257
   R19        2.06898   0.00009  -0.00010   0.00023   0.00034   2.06932
   R20        2.07121   0.00030  -0.00018   0.00033  -0.00007   2.07114
   R21        2.84599   0.00003  -0.00011   0.00163   0.00094   2.84693
   R22        2.07186   0.00006  -0.00002   0.00056   0.00043   2.07229
   R23        2.07484   0.00000  -0.00002  -0.00016  -0.00014   2.07470
   R24        2.62145  -0.00131   0.00040  -0.00094  -0.00052   2.62093
   R25        2.64597   0.00162  -0.00054   0.00149   0.00065   2.64662
   R26        2.67000  -0.00141   0.00042  -0.00090  -0.00051   2.66949
   R27        2.03695   0.00016   0.00013   0.00003   0.00015   2.03710
   R28        2.58393  -0.00054  -0.00053  -0.00007  -0.00062   2.58330
   R29        1.91785   0.00002   0.00017   0.00000   0.00017   1.91801
   R30        2.54113   0.00198   0.00032   0.00191   0.00183   2.54296
   R31        2.03700   0.00007  -0.00015   0.00035   0.00013   2.03714
   R32        3.77981  -0.00167  -0.00263  -0.00820  -0.00942   3.77040
   R33        2.91699  -0.00033   0.00021  -0.00082  -0.00027   2.91672
   R34        2.07287   0.00009  -0.00001   0.00014  -0.00009   2.07278
   R35        2.07246   0.00017  -0.00006   0.00027   0.00012   2.07258
   R36        2.06842  -0.00016   0.00009  -0.00035  -0.00003   2.06839
   R37        2.84452   0.00038  -0.00013   0.00058   0.00019   2.84471
   R38        2.07813  -0.00003  -0.00008  -0.00001  -0.00009   2.07804
   R39        2.07797   0.00009  -0.00007   0.00026   0.00014   2.07811
   R40        2.62081   0.00072  -0.00002   0.00121   0.00060   2.62141
   R41        2.65438  -0.00017  -0.00065   0.00029  -0.00029   2.65409
   R42        2.65434   0.00211   0.00008   0.00188   0.00132   2.65566
   R43        2.03520   0.00015  -0.00011   0.00024   0.00008   2.03529
   R44        2.58152  -0.00108   0.00028  -0.00171  -0.00089   2.58063
   R45        1.91799   0.00007   0.00010   0.00004   0.00013   1.91812
   R46        2.55060  -0.00005  -0.00039   0.00079   0.00025   2.55085
   R47        2.03831   0.00008  -0.00004   0.00026   0.00017   2.03848
   R48        3.75778  -0.00154  -0.00467  -0.01447  -0.01646   3.74132
   R49        1.84674   0.00012   0.00036  -0.00004   0.00033   1.84707
   R50        1.84680   0.00064  -0.00294   0.00106  -0.00210   1.84471
   R51        3.77128   0.00667  -0.01763   0.00025  -0.01743   3.75385
    A1        1.91566   0.00002  -0.00007  -0.00018  -0.00025   1.91541
    A2        1.93931   0.00001   0.00017   0.00006   0.00024   1.93955
    A3        1.95138  -0.00010  -0.00019  -0.00099  -0.00102   1.95036
    A4        1.88556  -0.00001  -0.00027   0.00010  -0.00015   1.88541
    A5        1.88123  -0.00003   0.00035   0.00034   0.00059   1.88182
    A6        1.88854   0.00011   0.00002   0.00072   0.00063   1.88918
    A7        1.96367  -0.00059  -0.00072   0.00037  -0.00052   1.96316
    A8        1.91112  -0.00007   0.00080  -0.00099  -0.00001   1.91111
    A9        1.91244   0.00039  -0.00083   0.00048  -0.00038   1.91206
   A10        1.89255   0.00050   0.00108   0.00286   0.00339   1.89594
   A11        1.92231  -0.00004  -0.00035  -0.00179  -0.00177   1.92054
   A12        1.85866  -0.00016   0.00011  -0.00098  -0.00069   1.85798
   A13        2.29263   0.00076   0.00082   0.00172   0.00206   2.29468
   A14        2.15937  -0.00073  -0.00140   0.00028  -0.00108   2.15828
   A15        1.82784  -0.00002   0.00035  -0.00072  -0.00028   1.82755
   A16        1.90885   0.00047  -0.00043   0.00090   0.00023   1.90908
   A17        2.23563  -0.00015  -0.00003   0.00158   0.00113   2.23677
   A18        2.13711  -0.00026   0.00038  -0.00060  -0.00020   2.13691
   A19        1.91412   0.00014  -0.00013   0.00123   0.00080   1.91492
   A20        2.18132  -0.00007   0.00026  -0.00056  -0.00017   2.18115
   A21        2.18738  -0.00006  -0.00015  -0.00042  -0.00046   2.18691
   A22        1.90671  -0.00031   0.00065  -0.00142  -0.00052   1.90618
   A23        2.17444   0.00036  -0.00110   0.00202   0.00057   2.17500
   A24        2.20197  -0.00006   0.00041  -0.00067  -0.00007   2.20189
   A25        1.86724  -0.00028  -0.00042   0.00018  -0.00036   1.86688
   A26        2.14201   0.00094  -0.00132   0.00412   0.00160   2.14361
   A27        2.26073  -0.00064   0.00244  -0.00046   0.00216   2.26289
   A28        1.93977   0.00003   0.00025   0.00064   0.00082   1.94059
   A29        1.91515   0.00011  -0.00045   0.00016  -0.00048   1.91468
   A30        1.94715   0.00003  -0.00006  -0.00083  -0.00066   1.94649
   A31        1.88559  -0.00010  -0.00019  -0.00100  -0.00107   1.88451
   A32        1.88799   0.00009   0.00013   0.00110   0.00120   1.88919
   A33        1.88630  -0.00018   0.00031  -0.00009   0.00016   1.88646
   A34        1.97414  -0.00040  -0.00063  -0.00038  -0.00162   1.97253
   A35        1.90493  -0.00012   0.00008  -0.00085  -0.00037   1.90456
   A36        1.91238   0.00028  -0.00010  -0.00025  -0.00009   1.91228
   A37        1.89865   0.00031   0.00088   0.00391   0.00419   1.90284
   A38        1.91331   0.00009  -0.00041  -0.00119  -0.00119   1.91212
   A39        1.85667  -0.00014   0.00025  -0.00128  -0.00085   1.85582
   A40        2.29385  -0.00040   0.00112   0.00018   0.00103   2.29488
   A41        2.16033   0.00056  -0.00180   0.00130  -0.00065   2.15969
   A42        1.82778  -0.00016   0.00049  -0.00077  -0.00003   1.82776
   A43        1.90905   0.00079  -0.00012   0.00047   0.00017   1.90922
   A44        2.24203  -0.00094  -0.00071  -0.00030  -0.00093   2.24109
   A45        2.13211   0.00015   0.00081  -0.00017   0.00069   2.13281
   A46        1.91522  -0.00007  -0.00053   0.00131   0.00042   1.91564
   A47        2.18118   0.00007   0.00020  -0.00047  -0.00015   2.18104
   A48        2.18678   0.00000   0.00037  -0.00084  -0.00027   2.18651
   A49        1.90760  -0.00063   0.00100  -0.00211  -0.00075   1.90685
   A50        2.16692   0.00086  -0.00094   0.00286   0.00143   2.16835
   A51        2.20845  -0.00023  -0.00013  -0.00095  -0.00080   2.20765
   A52        1.86512   0.00007  -0.00081   0.00109   0.00016   1.86527
   A53        2.09131   0.00125   0.00139  -0.00308  -0.00112   2.09019
   A54        2.32656  -0.00131  -0.00086   0.00175   0.00073   2.32729
   A55        1.94652   0.00006   0.00016   0.00011   0.00031   1.94682
   A56        1.94560   0.00008  -0.00011   0.00040   0.00018   1.94577
   A57        1.91632   0.00002   0.00000  -0.00014  -0.00025   1.91607
   A58        1.89753  -0.00003   0.00040  -0.00025   0.00036   1.89788
   A59        1.87675  -0.00008  -0.00023  -0.00042  -0.00053   1.87621
   A60        1.87859  -0.00006  -0.00024   0.00028  -0.00010   1.87849
   A61        1.97299   0.00095  -0.00099   0.00304   0.00100   1.97399
   A62        1.90814  -0.00020   0.00007  -0.00035   0.00000   1.90814
   A63        1.90929  -0.00027   0.00019  -0.00062  -0.00023   1.90905
   A64        1.90692  -0.00042   0.00019  -0.00153  -0.00092   1.90600
   A65        1.90695  -0.00023   0.00063  -0.00044   0.00040   1.90735
   A66        1.85589   0.00012  -0.00004  -0.00031  -0.00033   1.85555
   A67        2.30831   0.00088  -0.00115   0.00261   0.00043   2.30874
   A68        2.14693  -0.00085   0.00145  -0.00293  -0.00039   2.14654
   A69        1.82789  -0.00003  -0.00030   0.00047   0.00001   1.82790
   A70        1.91112  -0.00055   0.00069  -0.00144  -0.00044   1.91068
   A71        2.24242   0.00029  -0.00120   0.00155   0.00005   2.24247
   A72        2.12942   0.00027   0.00043   0.00022   0.00062   2.13004
   A73        1.91183   0.00054  -0.00012   0.00116   0.00071   1.91254
   A74        2.18327  -0.00007   0.00014   0.00013   0.00028   2.18355
   A75        2.18809  -0.00047  -0.00003  -0.00127  -0.00100   2.18709
   A76        1.90540   0.00054   0.00060  -0.00047   0.00003   1.90543
   A77        2.16632  -0.00017  -0.00024   0.00080   0.00051   2.16683
   A78        2.21146  -0.00037  -0.00037  -0.00035  -0.00054   2.21092
   A79        1.86825  -0.00048  -0.00088   0.00094  -0.00005   1.86820
   A80        2.22311   0.00050  -0.00576   0.01204   0.00323   2.22634
   A81        2.19089   0.00000   0.00648  -0.01282  -0.00287   2.18802
   A82        1.95972  -0.00115   0.00034   0.00030   0.00065   1.96037
   A83        2.23305  -0.00060   0.00888   0.00660   0.01422   2.24728
   A84        2.08451   0.00184  -0.00766  -0.00662  -0.01289   2.07162
   A85        2.12283   0.00053  -0.00231   0.03525   0.02531   2.14813
   A86        1.75035  -0.00025  -0.00246  -0.01061  -0.01082   1.73952
   A87        1.80122  -0.00147  -0.00025  -0.02133  -0.01778   1.78344
   A88        1.78794  -0.00083  -0.00166  -0.01294  -0.01177   1.77618
   A89        1.63651  -0.00055  -0.00064  -0.03628  -0.02862   1.60789
   A90        2.41572   0.00295   0.00724   0.06204   0.05704   2.47276
    D1        3.12773   0.00017   0.00216   0.00451   0.00579   3.13352
    D2        1.02188  -0.00003   0.00072   0.00133   0.00184   1.02372
    D3       -1.01072  -0.00001   0.00060   0.00281   0.00289  -1.00784
    D4        1.04330   0.00015   0.00243   0.00446   0.00598   1.04928
    D5       -1.06255  -0.00005   0.00099   0.00128   0.00203  -1.06052
    D6       -3.09516  -0.00003   0.00087   0.00276   0.00308  -3.09208
    D7       -1.06876   0.00008   0.00242   0.00418   0.00571  -1.06305
    D8        3.10858  -0.00012   0.00098   0.00100   0.00176   3.11033
    D9        1.07597  -0.00010   0.00086   0.00248   0.00281   1.07877
   D10       -1.59206  -0.00010   0.00630   0.02902   0.02960  -1.56245
   D11        1.44756   0.00011   0.00173   0.04851   0.04060   1.48816
   D12        0.52443  -0.00023   0.00759   0.02998   0.03159   0.55603
   D13       -2.71914  -0.00002   0.00302   0.04947   0.04259  -2.67655
   D14        2.55195  -0.00016   0.00813   0.02945   0.03173   2.58368
   D15       -0.69162   0.00005   0.00357   0.04894   0.04273  -0.64889
   D16        3.05985  -0.00056  -0.00281  -0.01149  -0.01205   3.04780
   D17       -0.14198   0.00062  -0.00251   0.02387   0.01663  -0.12535
   D18        0.00591  -0.00070   0.00120  -0.02826  -0.02145  -0.01553
   D19        3.08727   0.00048   0.00149   0.00710   0.00724   3.09451
   D20       -3.06869   0.00023   0.00285   0.00312   0.00541  -3.06327
   D21        0.10067  -0.00010   0.00359  -0.00666  -0.00170   0.09897
   D22       -0.00618   0.00045  -0.00063   0.01835   0.01406   0.00788
   D23       -3.12001   0.00012   0.00010   0.00857   0.00695  -3.11306
   D24       -0.00361   0.00070  -0.00135   0.02838   0.02141   0.01780
   D25       -2.98635   0.00069  -0.00528   0.00567  -0.00057  -2.98692
   D26       -3.08902  -0.00040  -0.00163  -0.00468  -0.00538  -3.09440
   D27        0.21142  -0.00041  -0.00556  -0.02739  -0.02735   0.18407
   D28        0.00417  -0.00002  -0.00019  -0.00120  -0.00114   0.00303
   D29        3.13317  -0.00006   0.00235  -0.00734  -0.00354   3.12963
   D30        3.11788   0.00031  -0.00092   0.00862   0.00601   3.12389
   D31       -0.03631   0.00027   0.00162   0.00248   0.00361  -0.03270
   D32       -0.00037  -0.00041   0.00092  -0.01638  -0.01220  -0.01257
   D33        2.96783  -0.00020   0.00455   0.00899   0.01170   2.97953
   D34       -3.12911  -0.00037  -0.00165  -0.01014  -0.00977  -3.13888
   D35       -0.16092  -0.00016   0.00198   0.01522   0.01414  -0.14678
   D36        1.02299   0.00002   0.02542  -0.00974   0.01789   1.04089
   D37        2.97168  -0.00097   0.02069  -0.01825   0.00598   2.97765
   D38       -0.77342   0.00150   0.02772   0.03623   0.05650  -0.71692
   D39       -1.92118  -0.00009   0.02106  -0.03818  -0.00920  -1.93037
   D40        0.02751  -0.00107   0.01633  -0.04670  -0.02111   0.00639
   D41        2.56560   0.00139   0.02335   0.00778   0.02941   2.59501
   D42       -1.05436  -0.00006  -0.00113  -0.00329  -0.00393  -1.05829
   D43        1.06182  -0.00002  -0.00037   0.00085   0.00007   1.06189
   D44        3.08847  -0.00010  -0.00008  -0.00131  -0.00121   3.08726
   D45       -3.13878  -0.00003  -0.00077  -0.00255  -0.00281   3.14159
   D46       -1.02260   0.00001  -0.00001   0.00158   0.00119  -1.02141
   D47        1.00404  -0.00008   0.00029  -0.00057  -0.00009   1.00395
   D48        1.05440   0.00010  -0.00083  -0.00201  -0.00228   1.05212
   D49       -3.11260   0.00014  -0.00006   0.00213   0.00172  -3.11088
   D50       -1.08596   0.00006   0.00023  -0.00003   0.00044  -1.08552
   D51        1.30996  -0.00017  -0.01141  -0.09152  -0.08467   1.22528
   D52       -1.77016  -0.00037  -0.00687  -0.10946  -0.09437  -1.86453
   D53       -0.80977   0.00003  -0.01173  -0.09297  -0.08610  -0.89587
   D54        2.39330  -0.00017  -0.00718  -0.11091  -0.09580   2.29750
   D55       -2.83339  -0.00002  -0.01230  -0.09298  -0.08679  -2.92018
   D56        0.36968  -0.00022  -0.00775  -0.11092  -0.09648   0.27320
   D57       -3.09062  -0.00017  -0.00005  -0.00255  -0.00176  -3.09238
   D58        0.05142  -0.00066   0.00384  -0.02358  -0.01495   0.03647
   D59       -0.00185   0.00003  -0.00402   0.01293   0.00655   0.00470
   D60        3.14019  -0.00047  -0.00012  -0.00810  -0.00664   3.13355
   D61        3.09740   0.00018  -0.00290   0.00893   0.00399   3.10139
   D62       -0.04687   0.00002  -0.00074   0.00828   0.00580  -0.04107
   D63        0.00346   0.00004   0.00059  -0.00498  -0.00356  -0.00010
   D64       -3.14081  -0.00012   0.00275  -0.00564  -0.00175   3.14063
   D65       -0.00040  -0.00008   0.00604  -0.01638  -0.00726  -0.00766
   D66       -3.12377  -0.00027   0.00570  -0.00467   0.00189  -3.12188
   D67        3.14078   0.00037   0.00254   0.00307   0.00495  -3.13745
   D68        0.01741   0.00019   0.00220   0.01478   0.01410   0.03151
   D69       -0.00387  -0.00010   0.00320  -0.00519  -0.00088  -0.00475
   D70       -3.12465  -0.00022   0.00061   0.00432   0.00431  -3.12034
   D71        3.14041   0.00007   0.00104  -0.00453  -0.00270   3.13771
   D72        0.01963  -0.00005  -0.00156   0.00498   0.00249   0.02212
   D73        0.00259   0.00011  -0.00558   0.01302   0.00491   0.00749
   D74        3.12246   0.00037  -0.00574  -0.00102  -0.00604   3.11641
   D75        3.12274   0.00025  -0.00295   0.00328  -0.00040   3.12235
   D76       -0.04057   0.00051  -0.00312  -0.01075  -0.01135  -0.05192
   D77       -0.56997   0.00002  -0.02147   0.01152  -0.01212  -0.58209
   D78       -2.49906   0.00069  -0.01632   0.01807  -0.00117  -2.50023
   D79        1.31533  -0.00198  -0.02353  -0.02896  -0.04677   1.26857
   D80        2.59558  -0.00025  -0.02159   0.02695  -0.00006   2.59552
   D81        0.66650   0.00042  -0.01643   0.03350   0.01088   0.67738
   D82       -1.80230  -0.00225  -0.02365  -0.01352  -0.03471  -1.83701
   D83       -1.06850  -0.00010   0.00040  -0.00351  -0.00245  -1.07095
   D84        3.08642  -0.00007   0.00078  -0.00336  -0.00195   3.08446
   D85        1.06063   0.00006   0.00068  -0.00245  -0.00142   1.05921
   D86        1.05610  -0.00005   0.00095  -0.00347  -0.00165   1.05445
   D87       -1.07216  -0.00001   0.00132  -0.00332  -0.00115  -1.07332
   D88       -3.09795   0.00011   0.00123  -0.00240  -0.00062  -3.09857
   D89        3.13625  -0.00005   0.00058  -0.00296  -0.00182   3.13443
   D90        1.00798  -0.00002   0.00096  -0.00281  -0.00132   1.00666
   D91       -1.01780   0.00011   0.00086  -0.00190  -0.00079  -1.01859
   D92        0.08312  -0.00014  -0.00021   0.00088   0.00037   0.08349
   D93       -3.07209   0.00027   0.00380   0.01856   0.01853  -3.05356
   D94        2.21208  -0.00005  -0.00066   0.00139   0.00039   2.21246
   D95       -0.94314   0.00036   0.00335   0.01907   0.01855  -0.92459
   D96       -2.04732  -0.00028  -0.00025  -0.00008  -0.00030  -2.04762
   D97        1.08065   0.00013   0.00376   0.01760   0.01786   1.09851
   D98       -3.13067  -0.00048  -0.00663  -0.01108  -0.01558   3.13693
   D99       -0.01202   0.00024   0.00364   0.00547   0.00793  -0.00409
   D100       0.02273  -0.00083  -0.01012  -0.02638  -0.03133  -0.00860
   D101       3.14138  -0.00011   0.00015  -0.00984  -0.00782   3.13356
   D102       3.13533   0.00025   0.00290   0.00787   0.00932  -3.13853
   D103      -0.00385   0.00005   0.00028   0.00114   0.00118  -0.00266
   D104      -0.01668   0.00057   0.00597   0.02143   0.02322   0.00654
   D105       3.12732   0.00037   0.00334   0.01469   0.01508  -3.14078
   D106      -0.02083   0.00079   0.01074   0.02209   0.02849   0.00766
   D107      -3.11781   0.00027   0.00578   0.01869   0.02040  -3.09741
   D108      -3.14125   0.00012   0.00126   0.00679   0.00679  -3.13446
   D109       0.04495  -0.00039  -0.00371   0.00340  -0.00130   0.04366
   D110       0.00429  -0.00011   0.00057  -0.00846  -0.00628  -0.00199
   D111      -3.13354  -0.00019  -0.00307  -0.00462  -0.00696  -3.14051
   D112      -3.13973   0.00009   0.00320  -0.00171   0.00188  -3.13785
   D113       0.00563   0.00001  -0.00044   0.00214   0.00120   0.00683
   D114       0.00994  -0.00040  -0.00682  -0.00813  -0.01334  -0.00340
   D115       3.10797   0.00012  -0.00156  -0.00402  -0.00528   3.10269
   D116      -3.13553  -0.00032  -0.00306  -0.01211  -0.01264   3.13501
   D117      -0.03750   0.00019   0.00220  -0.00799  -0.00457  -0.04208
   D118      -1.33699   0.00032   0.00929  -0.01733  -0.00450  -1.34149
   D119       0.85974   0.00049   0.00500   0.01198   0.01436   0.87409
   D120       2.78799   0.00047   0.00666  -0.02355  -0.01243   2.77556
   D121       1.85702  -0.00027   0.00317  -0.02181  -0.01410   1.84292
   D122      -2.22944  -0.00011  -0.00112   0.00749   0.00476  -2.22468
   D123      -0.30118  -0.00013   0.00054  -0.02804  -0.02203  -0.32321
   D124      -0.99980   0.00091   0.02158   0.15475   0.14534  -0.85446
   D125       3.12391   0.00088   0.02426   0.13445   0.13144  -3.02783
   D126       1.14223   0.00123   0.02356   0.16598   0.15676   1.29899
   D127       2.26786  -0.00006   0.00073   0.15187   0.12219   2.39005
   D128       0.10839  -0.00009   0.00340   0.13157   0.10829   0.21668
   D129      -1.87329   0.00026   0.00271   0.16310   0.13361  -1.73968
         Item               Value     Threshold  Converged?
 Maximum Force            0.006669     0.000015     NO 
 RMS     Force            0.000703     0.000010     NO 
 Maximum Displacement     0.436088     0.000060     NO 
 RMS     Displacement     0.062554     0.000040     NO 
 Predicted change in Energy=-7.237118D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648139    3.075850
      2          6           0       -3.125429   -3.329829    1.703467
      3          6           0       -1.903846   -2.789014    1.014295
      4          6           0       -1.739621   -1.732922    0.132375
      5          7           0       -0.603097   -3.256954    1.256087
      6          6           0        0.293663   -2.505003    0.556683
      7          7           0       -0.367251   -1.555707   -0.134701
      8          6           0       -2.046020    4.208509    2.700644
      9          6           0       -2.018359    4.492212    1.174289
     10          6           0       -1.059472    3.602400    0.427025
     11          6           0       -1.099275    2.246437    0.138275
     12          7           0        0.163975    4.041571   -0.094314
     13          6           0        0.824874    2.991953   -0.669006
     14          7           0        0.083522    1.876376   -0.539647
     15          6           0        5.226601    0.279532    2.435484
     16          6           0        5.564565   -0.143289    0.990054
     17          6           0        4.348811   -0.265114    0.110737
     18          6           0        3.007130    0.010931    0.329813
     19          7           0        4.405377   -0.735552   -1.211410
     20          6           0        3.151907   -0.729559   -1.753326
     21          7           0        2.273857   -0.274730   -0.834494
     22          1           0       -4.285852   -3.068444    3.533519
     23          1           0       -3.534969   -1.568131    2.958632
     24          1           0       -2.550600   -2.804949    3.771073
     25          1           0       -3.991960   -3.177694    1.050360
     26          1           0       -3.028758   -4.414486    1.844332
     27          1           0       -2.501780   -1.128024   -0.331626
     28          1           0       -0.370065   -4.048226    1.847474
     29          1           0        1.360764   -2.650023    0.576180
     30          1           0       -2.360058    3.178069    2.906674
     31          1           0       -2.757725    4.882650    3.188616
     32          1           0       -1.061727    4.364887    3.156642
     33          1           0       -3.026412    4.354825    0.765024
     34          1           0       -1.755305    5.543852    1.000500
     35          1           0       -1.872075    1.533511    0.376125
     36          1           0        0.505468    4.996389   -0.051120
     37          1           0        1.798802    3.065107   -1.125303
     38          1           0        4.745386    1.264764    2.464885
     39          1           0        4.567919   -0.449053    2.923536
     40          1           0        6.145300    0.344188    3.026953
     41          1           0        6.096460   -1.105591    1.007262
     42          1           0        6.259740    0.586102    0.549558
     43          1           0        2.537222    0.385847    1.223464
     44          1           0        5.250416   -1.029440   -1.690802
     45          1           0        2.925559   -1.046569   -2.759259
     46          8           0       -1.004126    0.190578   -2.588048
     47          1           0       -1.364775   -0.492410   -3.187067
     48          1           0       -1.313164    1.087195   -2.819339
     49         27           0        0.334689   -0.011453   -1.134520
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554059   0.000000
     3  C    2.541912   1.503231   0.000000
     4  C    3.493755   2.634180   1.385670   0.000000
     5  N    3.378868   2.562737   1.403346   2.208413   0.000000
     6  C    4.460202   3.699412   2.262547   2.215940   1.363369
     7  N    4.539059   3.759511   2.280869   1.409303   2.210013
     8  C    6.996080   7.680236   7.199258   6.480007   7.739632
     9  C    7.514391   7.917698   7.283883   6.317877   7.877767
    10  C    7.175646   7.345289   6.473641   5.386565   6.924330
    11  C    6.148750   6.135949   5.174023   4.030556   5.637642
    12  N    8.209247   8.269809   7.222312   6.084393   7.461933
    13  C    7.971883   7.822943   6.610521   5.435374   6.692826
    14  N    6.750420   6.514100   5.303794   4.099085   5.481531
    15  C    9.117418   9.127965   7.891707   7.608058   6.919761
    16  C    9.523933   9.283264   7.923233   7.524206   6.914170
    17  C    8.618018   8.233683   6.803104   6.262902   5.897825
    18  C    7.447183   7.117295   5.694374   5.060796   4.956894
    19  N    9.094843   8.481735   6.998341   6.368792   6.126241
    20  C    8.350008   7.623370   6.120598   5.337570   5.435471
    21  N    7.275817   6.702773   5.214676   4.378260   4.641234
    22  H    1.095027   2.182657   3.478293   4.453615   4.334156
    23  H    1.096762   2.201531   2.816303   3.352336   3.787697
    24  H    1.096732   2.209280   2.831673   3.879053   3.212822
    25  H    2.180001   1.095705   2.124286   2.828974   3.396026
    26  H    2.182421   1.098030   2.143956   3.432704   2.751316
    27  H    3.834099   3.062432   2.219890   1.078000   3.264685
    28  H    3.543189   2.851117   2.152275   3.190279   1.014965
    29  H    5.363122   4.675344   3.296808   3.263499   2.165038
    30  H    5.917956   6.662300   6.276569   5.674462   6.871745
    31  H    7.557643   8.353782   8.019427   7.358189   8.638879
    32  H    7.388028   8.098100   7.515126   6.840249   7.868602
    33  H    7.383051   7.742376   7.235795   6.254339   8.003298
    34  H    8.606341   9.006310   8.334201   7.328393   8.879589
    35  H    5.202042   5.194690   4.369496   3.278192   5.033209
    36  H    9.129419   9.251372   8.219027   7.096318   8.429435
    37  H    8.783759   8.552497   7.249705   6.092888   7.169979
    38  H    9.042916   9.145478   7.921466   7.515453   7.107278
    39  H    8.251997   8.305122   7.141734   7.015979   6.115889
    40  H    9.988387  10.059644   8.868851   8.652454   7.851437
    41  H    9.825554   9.511844   8.175504   7.909686   7.040905
    42  H   10.480846  10.234619   8.845989   8.339166   7.897265
    43  H    6.906497   6.789866   5.463203   4.896024   4.809644
    44  H    9.994890   9.325644   7.848383   7.258063   6.921676
    45  H    8.742233   7.857713   6.371732   5.531413   5.784481
    46  O    6.767779   5.942247   4.760708   3.411965   5.179158
    47  H    6.924550   5.921839   4.818343   3.563436   5.288145
    48  H    7.279779   6.576487   5.483671   4.104576   5.998743
    49  Co   6.205602   5.571195   4.164528   2.978463   4.138565
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347584   0.000000
     8  C    7.425761   6.639551   0.000000
     9  C    7.395126   6.404446   1.552743   0.000000
    10  C    6.256848   5.234574   2.551468   1.506530   0.000000
    11  C    4.969057   3.881581   3.363300   2.638474   1.386937
    12  N    6.580140   5.622575   3.567035   2.564179   1.400531
    13  C    5.656944   4.731580   4.590924   3.705737   2.263777
    14  N    4.521347   3.485164   4.524741   3.768033   2.284742
    15  C    5.968032   6.423794   8.270320   8.475065   7.388509
    16  C    5.792055   6.200519   8.932260   8.889463   7.630534
    17  C    4.654052   4.895622   8.222822   8.018987   6.656368
    18  C    3.707330   3.749210   6.983898   6.786056   5.426357
    19  N    4.812827   4.960840   9.020445   8.618901   7.167068
    20  C    4.081409   3.960674   8.440427   7.910087   6.423045
    21  N    3.290996   3.017625   7.159467   6.721760   5.266369
    22  H    5.490990   5.576706   7.659280   8.238385   8.034923
    23  H    4.615789   4.427561   5.971021   6.497055   6.266698
    24  H    4.302569   4.645718   7.112596   7.763705   7.379718
    25  H    4.366096   4.144120   7.814481   7.920727   7.413347
    26  H    4.042604   4.378677   8.720957   8.988833   8.375996
    27  H    3.240319   2.185842   6.154751   5.838538   5.003270
    28  H    2.118540   3.184600   8.468199   8.724054   7.811852
    29  H    1.077086   2.165390   7.947263   7.923870   6.706159
    30  H    6.697911   5.969077   1.096756   2.201110   2.832003
    31  H    8.415192   7.629629   1.095037   2.180967   3.485612
    32  H    7.469421   6.809454   1.096002   2.204786   2.834114
    33  H    7.623880   6.543320   2.174674   1.096606   2.132895
    34  H    8.317410   7.322507   2.181318   1.097884   2.140630
    35  H    4.586133   3.474004   3.548135   3.067959   2.223334
    36  H    7.528955   6.610490   3.834456   2.850531   2.149620
    37  H    6.010045   5.198557   5.543275   4.679260   3.296686
    38  H    6.137606   6.391553   7.405701   7.604624   6.581321
    39  H    5.300772   5.910448   8.092388   8.417542   7.369828
    40  H    6.961449   7.484583   9.062956   9.342579   8.323720
    41  H    5.986136   6.579228   9.869507   9.859694   8.585407
    42  H    6.719304   6.998040   9.313144   9.174688   7.917318
    43  H    3.719566   3.748361   6.148245   6.133349   4.890474
    44  H    5.638960   5.852913   9.997944   9.567261   8.108873
    45  H    4.477653   4.241476   9.063277   8.401977   6.902593
    46  O    4.340478   3.077992   6.723063   5.804128   4.553488
    47  H    4.562523   3.382690   7.564911   6.655453   5.470131
    48  H    5.184911   3.884194   6.383564   5.295328   4.114546
    49  Co   3.013245   1.969029   6.179348   5.581257   4.176367
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207352   0.000000
    13  C    2.215817   1.367025   0.000000
    14  N    1.412633   2.211982   1.345677   0.000000
    15  C    7.011604   6.795808   6.030778   6.152445   0.000000
    16  C    7.130434   6.917751   5.920042   6.038283   1.543459
    17  C    5.999191   6.008530   4.861545   4.816812   2.543935
    18  C    4.679395   4.950705   3.827058   3.575379   3.071164
    19  N    6.404304   6.485237   5.196970   5.094298   3.873582
    20  C    5.523337   5.868879   4.521115   4.204629   4.782128
    21  N    4.322104   4.861062   3.577451   3.084114   4.440570
    22  H    7.066110   9.138623   8.972688   7.754569  10.144032
    23  H    5.332724   7.380475   7.277523   6.098856   8.969540
    24  H    6.389059   8.317750   8.044389   6.887358   8.472466
    25  H    6.214558   8.408321   8.013903   6.684407   9.942477
    26  H    7.141529   9.244284   8.719098   7.412461   9.514947
    27  H    3.684402   5.821278   5.306096   3.969065   8.328624
    28  H    6.563223   8.336699   7.571305   6.403514   7.099149
    29  H    5.497170   6.830761   5.802547   4.833705   5.194613
    30  H    3.181438   4.015259   4.792068   4.420703   8.135167
    31  H    4.359433   4.474525   5.593835   5.568690   9.246911
    32  H    3.687788   3.489355   4.481048   4.600743   7.533476
    33  H    2.924376   3.318909   4.329696   4.185280   9.354715
    34  H    3.470843   2.671910   3.994592   4.382205   8.861109
    35  H    1.077987   3.264533   3.239272   2.186447   7.496974
    36  H    3.189561   1.014968   2.121690   3.186091   7.121871
    37  H    3.265839   2.165429   1.078006   2.167548   5.673486
    38  H    6.366856   5.937128   5.308001   5.579808   1.096865
    39  H    6.865889   6.976234   6.225533   6.124628   1.096765
    40  H    8.027882   7.693452   6.998407   7.198152   1.094543
    41  H    7.985601   7.931022   6.883993   6.887705   2.171414
    42  H    7.555195   7.036561   6.067189   6.402878   2.172114
    43  H    4.226528   4.553367   3.647652   3.369107   2.951789
    44  H    7.375329   7.357704   6.066390   6.038686   4.328997
    45  H    5.953056   6.373182   5.009161   4.641924   5.834269
    46  O    3.415911   4.734270   3.856898   2.867201   8.004109
    47  H    4.316211   5.697296   4.824518   3.836345   8.698001
    48  H    3.183877   4.282060   3.580955   2.787568   8.428168
    49  Co   2.962149   4.187860   3.078543   1.995208   6.063036
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505356   0.000000
    18  C    2.645784   1.387193   0.000000
    19  N    2.557525   1.404486   2.210814   0.000000
    20  C    3.700103   2.263409   2.215571   1.365612   0.000000
    21  N    3.764972   2.280130   1.405312   2.213098   1.349849
    22  H   10.585672   9.702139   8.540133  10.173210   9.420263
    23  H    9.418439   8.483063   7.225177   9.007304   8.223141
    24  H    8.981893   8.212838   7.117571   8.803020   8.206388
    25  H   10.026885   8.884508   7.724881   9.032991   8.055362
    26  H    9.634216   8.640091   7.636100   8.839597   8.045026
    27  H    8.233010   6.918880   5.664169   6.974014   5.843302
    28  H    7.155664   6.292534   5.494133   6.567757   6.031881
    29  H    4.911919   3.851344   3.138772   4.016260   3.510409
    30  H    8.803664   8.042494   6.743715   8.834374   8.207735
    31  H    9.967660   9.299230   8.070933  10.111105   9.531182
    32  H    8.302138   7.745216   6.595718   8.659306   8.235040
    33  H    9.699926   8.727305   7.447313   9.222241   8.388366
    34  H    9.269530   8.473252   7.331018   9.070693   8.427335
    35  H    7.648018   6.481119   5.111461   6.861145   5.907321
    36  H    7.286618   6.517737   5.590905   7.029275   6.533577
    37  H    5.380475   4.372724   3.592411   4.609409   4.077352
    38  H    2.197452   2.835456   3.025254   4.199049   4.930497
    39  H    2.196622   2.827309   3.061869   4.148044   4.894569
    40  H    2.173441   3.478928   4.151353   4.707110   5.741464
    41  H    1.099651   2.136453   3.354030   2.814106   4.053719
    42  H    1.099689   2.137470   3.310374   2.878617   4.085690
    43  H    3.082089   2.223458   1.077027   3.267437   3.237784
    44  H    2.840940   2.154676   3.193366   1.015026   2.120750
    45  H    4.673073   3.297453   3.266087   2.163893   1.078717
    46  O    7.487455   6.012074   4.963503   5.658231   4.337744
    47  H    8.098517   6.600928   5.633414   6.103852   4.744710
    48  H    7.957934   6.517058   5.453480   6.213659   4.936987
    49  Co   5.646486   4.210486   3.047411   4.135304   2.972426
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.361468   0.000000
    23  H    7.057134   1.773488   0.000000
    24  H    7.133627   1.771147   1.777291   0.000000
    25  H    7.158235   2.502875   2.537920   3.101409   0.000000
    26  H    7.240954   2.499094   3.098331   2.555695   1.757215
    27  H    4.877262   4.678406   3.476632   4.432449   2.886463
    28  H    5.331280   4.374484   4.171590   3.162389   3.809375
    29  H    2.909597   6.387895   5.551105   5.052733   5.399531
    30  H    6.884136   6.566623   4.889737   6.048141   6.819438
    31  H    8.252321   8.103951   6.501505   7.712415   8.429984
    32  H    6.970031   8.111191   6.430928   7.348525   8.361413
    33  H    7.216931   8.022199   6.336557   7.779788   7.599510
    34  H    7.311446   9.326923   7.588266   8.832387   9.003915
    35  H    4.682316   6.080579   4.365173   5.550523   5.209987
    36  H    5.614764  10.042306   8.275062   9.209212   9.394453
    37  H    3.385965   9.815706   8.160547   8.794849   8.788572
    38  H    4.400500  10.073824   8.765464   8.455773   9.903410
    39  H    4.406347   9.253245   8.179875   7.545984   9.177461
    40  H    5.502900  10.986883   9.867585   9.278441  10.912132
    41  H    4.323735  10.864031   9.837998   9.235698  10.299111
    42  H    4.306262  11.552889  10.314101   9.974942  10.932260
    43  H    2.177364   7.988919   6.610623   6.523606   7.440364
    44  H    3.187908  11.063068   9.954417   9.687124   9.876765
    45  H    2.173746   9.782202   8.643189   8.702037   8.179667
    46  O    3.746550   7.672322   6.345382   7.197443   5.788819
    47  H    4.338390   7.767555   6.605795   7.427633   5.662918
    48  H    4.319857   8.152607   6.735882   7.753294   6.351362
    49  Co   1.979824   7.244665   5.843919   6.339823   5.789532
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.976598   0.000000
    28  H    2.683804   4.221405   0.000000
    29  H    4.897902   4.249687   2.562602   0.000000
    30  H    7.695624   5.389723   7.569764   7.296737   0.000000
    31  H    9.397728   6.970353   9.341313   8.973736   1.772914
    32  H    9.092236   6.664371   8.542411   7.857239   1.776706
    33  H    8.835482   5.616006   8.879141   8.267459   2.532873
    34  H   10.074832   6.844393   9.728526   8.776646   3.097766
    35  H    6.234759   2.825103   5.964619   5.290862   3.057184
    36  H   10.229763   6.828664   9.283118   7.719627   4.501785
    37  H    9.384476   6.058653   8.008801   5.979099   5.793593
    38  H    9.647605   8.128180   7.401141   5.508940   7.371788
    39  H    8.637062   7.812664   6.204485   4.543147   7.820049
    40  H   10.402255   9.392521   7.945719   6.153322   8.965850
    41  H    9.742642   8.701888   7.154090   4.999792   9.667999
    42  H   10.628194   8.971005   8.192429   5.871386   9.304580
    43  H    7.376233   5.486497   5.338793   3.319569   5.883286
    44  H    9.617714   7.871062   7.295360   4.784860   9.836627
    45  H    8.245593   5.946094   6.410387   4.018059   8.825424
    46  O    6.704606   3.012162   6.167929   4.865600   6.399658
    47  H    6.592913   3.138523   6.243387   5.123074   7.183083
    48  H    7.413608   3.536767   7.002937   5.713688   6.185060
    49  Co   6.290710   3.152289   5.067988   3.307775   5.810849
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773559   0.000000
    33  H    2.494913   3.095146   0.000000
    34  H    2.495974   2.553421   1.756402   0.000000
    35  H    4.462198   4.050263   3.073036   4.060334   0.000000
    36  H    4.599702   3.625553   3.681286   2.552786   4.222176
    37  H    6.532634   5.311037   5.340356   4.826479   4.251519
    38  H    8.361194   6.619052   8.534569   7.919217   6.944489
    39  H    9.064347   7.410888   9.241769   8.921667   7.203706
    40  H    9.994380   8.253731  10.262643   9.672775   8.527583
    41  H   10.909350   9.262051  10.634924  10.289089   8.417882
    42  H   10.331487   8.641758  10.024087   9.435231   8.188655
    43  H    7.219385   5.702839   6.849597   6.714203   4.634330
    44  H   11.085660   9.614553  10.174836   9.976543   7.846705
    45  H   10.140639   8.954339   8.776194   8.915151   6.285279
    46  O    7.645946   7.101383   5.716090   6.488412   3.367956
    47  H    8.454638   7.995487   6.471147   7.356948   4.130139
    48  H    7.251742   6.820472   5.143956   5.886293   3.274534
    49  Co   7.225287   6.286207   5.828349   6.307757   3.088490
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560553   0.000000
    38  H    6.183221   4.981270   0.000000
    39  H    7.416530   6.034105   1.782981   0.000000
    40  H    7.932542   6.598233   1.767241   1.768632   0.000000
    41  H    8.343472   6.357076   3.093323   2.537634   2.486644
    42  H    7.274826   5.371275   2.534231   3.093473   2.491807
    43  H    5.197084   3.638737   2.681344   2.776874   4.033923
    44  H    7.843067   5.385048   4.773695   4.700507   4.994485
    45  H    7.050404   4.565662   5.995474   5.945463   6.766180
    46  O    5.640097   4.273049   7.729353   7.863483   9.092092
    47  H    6.592335   5.187969   8.506838   8.516937   9.783413
    48  H    5.123695   4.057860   8.041180   8.362284   9.505781
    49  Co   5.126539   3.407188   5.834269   5.880438   7.155944
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760107   0.000000
    43  H    3.865139   3.788323   0.000000
    44  H    2.828628   2.940735   4.225802   0.000000
    45  H    4.923898   4.972992   4.250259   2.558682   0.000000
    46  O    8.063785   7.922422   5.206429   6.435278   4.123381
    47  H    8.581283   8.559135   5.953965   6.803526   4.347077
    48  H    8.622860   8.303579   5.626865   6.988156   4.745875
    49  Co   6.243586   6.188652   3.251013   5.050755   3.228598
                   46         47         48         49
    46  O    0.000000
    47  H    0.977427   0.000000
    48  H    0.976177   1.622664   0.000000
    49  Co   1.986451   2.707849   2.600204   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.371372   -2.800829    1.977010
      2          6           0       -3.884048   -3.426611    0.640593
      3          6           0       -2.541234   -2.901151    0.215803
      4          6           0       -2.186761   -1.811804   -0.563783
      5          7           0       -1.321436   -3.429414    0.665704
      6          6           0       -0.289734   -2.680286    0.182823
      7          7           0       -0.784125   -1.674904   -0.566022
      8          6           0       -2.788645    4.009600    2.218211
      9          6           0       -2.472006    4.363525    0.739871
     10          6           0       -1.418073    3.473786    0.133882
     11          6           0       -1.443308    2.135429   -0.229102
     12          7           0       -0.107300    3.889824   -0.131211
     13          6           0        0.617442    2.843866   -0.630687
     14          7           0       -0.167095    1.752647   -0.698451
     15          6           0        4.291236   -0.178165    3.076179
     16          6           0        4.877326   -0.545152    1.696293
     17          6           0        3.841390   -0.578831    0.604598
     18          6           0        2.490896   -0.262222    0.589462
     19          7           0        4.126924   -0.988370   -0.708158
     20          6           0        2.995474   -0.908894   -1.468685
     21          7           0        1.976730   -0.464504   -0.702675
     22          1           0       -5.353714   -3.207362    2.239342
     23          1           0       -4.466564   -1.711522    1.891945
     24          1           0       -3.685041   -3.021978    2.803366
     25          1           0       -4.610623   -3.210850   -0.150676
     26          1           0       -3.846491   -4.519600    0.738750
     27          1           0       -2.832505   -1.157006   -1.126222
     28          1           0       -1.224410   -4.255974    1.246685
     29          1           0        0.750841   -2.866819    0.389035
     30          1           0       -3.165024    2.983391    2.308259
     31          1           0       -3.558214    4.686797    2.603273
     32          1           0       -1.901107    4.106545    2.853900
     33          1           0       -3.390947    4.284248    0.146737
     34          1           0       -2.151042    5.411332    0.673298
     35          1           0       -2.267051    1.442220   -0.174645
     36          1           0        0.247938    4.827774    0.024400
     37          1           0        1.660474    2.901055   -0.896973
     38          1           0        3.841627    0.822296    3.069686
     39          1           0        3.533054   -0.903145    3.396270
     40          1           0        5.086709   -0.176634    3.828006
     41          1           0        5.368802   -1.526859    1.759018
     42          1           0        5.662621    0.176998    1.429595
     43          1           0        1.875453    0.087959    1.400999
     44          1           0        5.036937   -1.291524   -1.040200
     45          1           0        2.949247   -1.169330   -2.514470
     46          8           0       -0.907136    0.207967   -2.997831
     47          1           0       -1.170897   -0.431772   -3.688140
     48          1           0       -1.142125    1.125648   -3.233549
     49         27           0        0.134510   -0.113339   -1.337191
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1942863      0.1687774      0.1207949
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2171.4952831248 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13192 LenP2D=   51959.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999891   -0.001476   -0.004046    0.014147 Ang=  -1.69 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.4870 S= 0.8179
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.12D-02 DF= -1.80D-06 DXR=  5.95D-02 DFR=  3.55D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  9.58D-03 DF= -2.47D-07 DXR=  3.10D-02 DFR=  9.59D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -6.43D-03 DF= -5.67D-08 DXR=  2.19D-02 DFR=  4.79D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  4 and  5.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.59D-05 Max=4.95D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.74D-05 Max=7.15D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.94D-05 Max=9.99D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.79D-06 Max=8.83D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=6.41D-06 Max=2.30D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.33D-06 Max=3.02D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.31D-06 Max=2.68D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.89D-06 Max=1.71D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.32D-06 Max=1.14D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.41D-06 Max=1.45D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.10D-06 Max=1.04D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.96D-06 Max=9.65D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.19D-06 Max=4.05D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=8.74D-07 Max=4.51D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.17D-07 Max=3.67D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.00D-07 Max=2.25D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.30D-07 Max=8.94D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.86D-07 Max=8.09D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.58D-07 Max=1.08D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.37D-07 Max=5.12D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.04D-07 Max=4.27D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.83D-08 Max=2.36D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.96D-08 Max=1.53D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.36D-08 Max=1.02D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.32D-08 Max=1.39D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.21D-08 Max=6.62D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.88D-09 Max=2.94D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=4.13D-09 Max=2.35D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=3.13D-09 Max=1.59D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Minimum is close to point  2 DX=  2.02D-02 DF= -3.38D-08 DXR=  1.98D-02 DFR=  3.93D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.21D-06 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.98D-06 Max=9.93D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.54D-06 Max=1.47D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.04D-06 Max=4.86D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=9.02D-07 Max=4.61D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=8.20D-07 Max=3.13D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.66D-07 Max=2.44D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.17D-07 Max=2.13D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.61D-07 Max=8.51D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.10D-07 Max=7.11D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.14D-07 Max=1.08D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.31D-07 Max=4.48D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=9.87D-08 Max=3.58D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=6.14D-08 Max=4.78D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=5.11D-08 Max=3.07D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=3.66D-08 Max=2.42D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.87D-08 Max=1.60D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.57D-08 Max=1.61D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.66D-08 Max=8.94D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.35D-08 Max=6.32D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=8.06D-09 Max=4.51D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=5.73D-09 Max=3.37D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.59D-09 Max=1.17D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.09D-09 Max=8.95D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.56D-09 Max=1.01D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=8.42D-10 Max=3.24D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.45D-10 Max=1.90D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=3.24D-10 Max=9.86D-09 NDo=     1
 Linear equations converged to 1.426D-09 1.426D-08 after    27 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53203430     a.u. after   11 cycles
            Convg  =    0.1215D-05                    82 Fock formations.
              S**2 =  1.4335                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.4335 S= 0.7975
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.4335,   after     0.7544
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13192 LenP2D=   51959.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000185167   -0.000669918   -0.000516724
      3        6          -0.001105961    0.001371187   -0.000796134
      4        6           0.000480380   -0.002115076    0.000202847
      5        7           0.000641320   -0.000123557    0.000168516
      6        6           0.000444455    0.000039841    0.001644115
      7        7          -0.001449032    0.000412745   -0.002566517
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000020028    0.000108108   -0.000457321
     10        6          -0.001096968   -0.001096500    0.001176101
     11        6           0.001524774    0.001252376   -0.001831089
     12        7           0.001192542   -0.000358764   -0.000346362
     13        6           0.002516472    0.001204341    0.002018445
     14        7          -0.003638945   -0.001460542   -0.001337831
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000121931   -0.000224331    0.000462502
     17        6          -0.000235854   -0.001170290    0.000162523
     18        6           0.000698431    0.000911208    0.001066356
     19        7          -0.000377607    0.000814269   -0.000330066
     20        6           0.000975638   -0.000091453    0.000640976
     21        7          -0.002110622    0.000903969    0.000532375
     22        1           0.000028894   -0.000040037    0.000061994
     23        1          -0.000014370   -0.000253164   -0.000015236
     24        1           0.000060533   -0.000127214    0.000110850
     25        1          -0.000107844    0.000000055    0.000237891
     26        1          -0.000035028   -0.000125137   -0.000216695
     27        1           0.000079313    0.000828673    0.000984291
     28        1          -0.000017864    0.000266775    0.000294369
     29        1           0.000048568   -0.000098589   -0.000368581
     30        1          -0.000052247    0.000211686    0.000005193
     31        1           0.000074473   -0.000037118    0.000147624
     32        1           0.000139709    0.000240731    0.000139179
     33        1          -0.000065085    0.000101216   -0.000020383
     34        1          -0.000057921    0.000028055    0.000025367
     35        1           0.000121009    0.000056818    0.000799684
     36        1          -0.000056765   -0.000016829   -0.000058273
     37        1          -0.000299392   -0.000319705   -0.000667775
     38        1          -0.000051871    0.000123802    0.000054456
     39        1          -0.000057770   -0.000039794    0.000098587
     40        1          -0.000132589    0.000023937   -0.000051430
     41        1           0.000040794   -0.000017091   -0.000033661
     42        1          -0.000043971    0.000041184   -0.000086547
     43        1          -0.000050152    0.000479826   -0.000139196
     44        1          -0.000055656   -0.000007271   -0.000139663
     45        1          -0.000089886    0.000124890   -0.000081151
     46        8          -0.004453643    0.000738867   -0.003140047
     47        1          -0.000702706   -0.000363999    0.000870480
     48        1          -0.001813650    0.000897979   -0.001297750
     49       27           0.008779375   -0.002209518    0.003236472
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008779375 RMS     0.001193336

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007437330 RMS     0.000713147
 Search for a local minimum.
 Step number  10 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -9.21D-04 DEPred=-7.24D-04 R= 1.27D+00
 TightC=F SS=  1.41D+00  RLast= 4.36D-01 DXNew= 4.5932D+00 1.3094D+00
 Trust test= 1.27D+00 RLast= 4.36D-01 DXMaxT set to 2.73D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00131   0.00230   0.00230   0.00230   0.00458
     Eigenvalues ---    0.00719   0.00766   0.00900   0.01144   0.01238
     Eigenvalues ---    0.01430   0.01446   0.01465   0.01634   0.01680
     Eigenvalues ---    0.01847   0.01859   0.01862   0.01899   0.01920
     Eigenvalues ---    0.01977   0.02107   0.02127   0.02134   0.02260
     Eigenvalues ---    0.02277   0.02283   0.02474   0.02856   0.03816
     Eigenvalues ---    0.04005   0.04041   0.04212   0.04347   0.04551
     Eigenvalues ---    0.05302   0.05311   0.05345   0.05363   0.05366
     Eigenvalues ---    0.05395   0.05563   0.05569   0.05572   0.07962
     Eigenvalues ---    0.08511   0.09395   0.09463   0.09482   0.09842
     Eigenvalues ---    0.11401   0.11735   0.12119   0.12845   0.12886
     Eigenvalues ---    0.13051   0.14047   0.15982   0.15989   0.15995
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16004   0.16006   0.16023   0.16028
     Eigenvalues ---    0.16224   0.16380   0.16988   0.21657   0.22121
     Eigenvalues ---    0.22584   0.22752   0.22776   0.23246   0.23444
     Eigenvalues ---    0.23556   0.23968   0.24246   0.24784   0.24868
     Eigenvalues ---    0.24939   0.27386   0.27433   0.28014   0.31792
     Eigenvalues ---    0.32006   0.32165   0.33711   0.33717   0.33763
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34102   0.34112   0.34205   0.34237
     Eigenvalues ---    0.34257   0.34393   0.35716   0.36006   0.36195
     Eigenvalues ---    0.36318   0.36347   0.36367   0.39308   0.39363
     Eigenvalues ---    0.40245   0.42702   0.42846   0.43052   0.45286
     Eigenvalues ---    0.45418   0.45445   0.45517   0.45577   0.45643
     Eigenvalues ---    0.47858   0.49466   0.49629   0.49855   0.53247
     Eigenvalues ---    0.54301   0.54452   0.549571000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-4.99878874D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.76740    0.00000    0.00443    0.00009    0.22808
 Iteration  1 RMS(Cart)=  0.16420361 RMS(Int)=  0.01411562
 Iteration  2 RMS(Cart)=  0.02635644 RMS(Int)=  0.00073541
 Iteration  3 RMS(Cart)=  0.00053767 RMS(Int)=  0.00062038
 New curvilinear step failed, DQL= 1.54D-04 SP=-4.63D-03.
 ITry= 1 IFail=1 DXMaxC= 9.26D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14831098 RMS(Int)=  0.00981140
 Iteration  2 RMS(Cart)=  0.01890252 RMS(Int)=  0.00049201
 Iteration  3 RMS(Cart)=  0.00024021 RMS(Int)=  0.00047149
 New curvilinear step failed, DQL= 1.93D-04 SP=-1.40D-03.
 ITry= 2 IFail=1 DXMaxC= 8.12D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13140313 RMS(Int)=  0.00691483
 Iteration  2 RMS(Cart)=  0.01260792 RMS(Int)=  0.00037676
 Iteration  3 RMS(Cart)=  0.00008463 RMS(Int)=  0.00037498
 New curvilinear step failed, DQL= 2.30D-04 SP=-2.87D-04.
 ITry= 3 IFail=1 DXMaxC= 7.02D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11185380 RMS(Int)=  0.00483148
 Iteration  2 RMS(Cart)=  0.00880147 RMS(Int)=  0.00033714
 Iteration  3 RMS(Cart)=  0.00003603 RMS(Int)=  0.00033687
 New curvilinear step failed, DQL= 1.39D-04 SP=-1.12D-04.
 ITry= 4 IFail=1 DXMaxC= 5.93D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09238203 RMS(Int)=  0.00316578
 Iteration  2 RMS(Cart)=  0.00578660 RMS(Int)=  0.00034399
 Iteration  3 RMS(Cart)=  0.00002020 RMS(Int)=  0.00034393
 New curvilinear step failed, DQL= 3.70D-05 SP=-1.17D-04.
 ITry= 5 IFail=1 DXMaxC= 4.83D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07350799 RMS(Int)=  0.00191989
 Iteration  2 RMS(Cart)=  0.00342471 RMS(Int)=  0.00036998
 Iteration  3 RMS(Cart)=  0.00001147 RMS(Int)=  0.00036995
 New curvilinear step failed, DQL= 1.21D-08 SP=-2.02D-01.
 ITry= 6 IFail=1 DXMaxC= 3.72D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05597432 RMS(Int)=  0.00111185
 Iteration  2 RMS(Cart)=  0.00177635 RMS(Int)=  0.00039419
 Iteration  3 RMS(Cart)=  0.00000453 RMS(Int)=  0.00039419
 New curvilinear step failed, DQL= 5.26D-09 SP=-1.77D-01.
 ITry= 7 IFail=1 DXMaxC= 2.84D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04153159 RMS(Int)=  0.00075810
 Iteration  2 RMS(Cart)=  0.00098138 RMS(Int)=  0.00040536
 New curvilinear step failed, DQL= 8.09D-06 SP=-4.58D-02.
 ITry= 8 IFail=1 DXMaxC= 2.20D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03543189 RMS(Int)=  0.00080817
 Iteration  2 RMS(Cart)=  0.00094763 RMS(Int)=  0.00039820
 New curvilinear step failed, DQL= 1.69D-05 SP=-1.64D-03.
 ITry= 9 IFail=1 DXMaxC= 2.07D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04155427 RMS(Int)=  0.00122993
 Iteration  2 RMS(Cart)=  0.00144156 RMS(Int)=  0.00037072
 Iteration  3 RMS(Cart)=  0.00000437 RMS(Int)=  0.00037070
 Iteration  4 RMS(Cart)=  0.00000017 RMS(Int)=  0.00037070
 ITry=10 IFail=0 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00012   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00426  -0.00081   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251   0.00007   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00049   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95293   0.00073   0.00000   0.00000   0.00000   7.95293
    Z8        5.10348   0.00031   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00065   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00029   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00026   0.00000   0.00000   0.00000   4.60240
    R1        2.93675   0.00021   0.00019   0.00155   0.00043   2.93718
    R2        2.06930   0.00002  -0.00001   0.00027   0.00026   2.06956
    R3        2.07258  -0.00025  -0.00027  -0.00117  -0.00058   2.07200
    R4        2.07252   0.00013   0.00035  -0.00005   0.00025   2.07277
    R5        2.84070  -0.00024  -0.00044   0.00067  -0.00061   2.84009
    R6        2.07058  -0.00006  -0.00021  -0.00001  -0.00021   2.07037
    R7        2.07498   0.00009   0.00024   0.00009   0.00025   2.07522
    R8        2.61854  -0.00106  -0.00110  -0.00182  -0.00142   2.61712
    R9        2.65194   0.00064   0.00117  -0.00051   0.00113   2.65307
   R10        2.66320  -0.00010  -0.00033   0.00172  -0.00034   2.66286
   R11        2.03713  -0.00001   0.00005  -0.00058  -0.00001   2.03712
   R12        2.57639  -0.00021  -0.00053  -0.00104  -0.00069   2.57570
   R13        1.91801  -0.00004  -0.00008   0.00048  -0.00004   1.91797
   R14        2.54657   0.00076   0.00102   0.00271   0.00125   2.54782
   R15        2.03540   0.00005   0.00023  -0.00064   0.00017   2.03557
   R16        3.72093  -0.00034  -0.00031  -0.02251  -0.00280   3.71813
   R17        2.93426   0.00005   0.00044  -0.00047   0.00044   2.93470
   R18        2.07257  -0.00018  -0.00030  -0.00118  -0.00051   2.07205
   R19        2.06932  -0.00001   0.00009   0.00043  -0.00009   2.06923
   R20        2.07114   0.00022   0.00054  -0.00013   0.00081   2.07196
   R21        2.84693   0.00002  -0.00170   0.00197  -0.00128   2.84565
   R22        2.07229   0.00005  -0.00044   0.00144  -0.00029   2.07199
   R23        2.07470   0.00001   0.00018  -0.00041   0.00013   2.07483
   R24        2.62093  -0.00103  -0.00153  -0.00138  -0.00183   2.61910
   R25        2.64662   0.00131   0.00191   0.00235   0.00241   2.64903
   R26        2.66949  -0.00146  -0.00219  -0.00436  -0.00269   2.66680
   R27        2.03710   0.00005   0.00025  -0.00006   0.00025   2.03735
   R28        2.58330  -0.00026  -0.00099  -0.00192  -0.00088   2.58242
   R29        1.91801  -0.00004  -0.00005   0.00041  -0.00001   1.91800
   R30        2.54296   0.00136   0.00143   0.00586   0.00195   2.54492
   R31        2.03714  -0.00001  -0.00005  -0.00016  -0.00006   2.03707
   R32        3.77040  -0.00096  -0.00535  -0.02625  -0.00793   3.76247
   R33        2.91672  -0.00029  -0.00035  -0.00114  -0.00064   2.91608
   R34        2.07278   0.00014   0.00009   0.00019   0.00036   2.07313
   R35        2.07258   0.00011   0.00016   0.00030   0.00014   2.07273
   R36        2.06839  -0.00014  -0.00009  -0.00024  -0.00022   2.06817
   R37        2.84471   0.00030   0.00023   0.00039   0.00037   2.84508
   R38        2.07804   0.00003   0.00004  -0.00002   0.00004   2.07808
   R39        2.07811   0.00003   0.00004   0.00038   0.00008   2.07819
   R40        2.62141   0.00047  -0.00016   0.00119   0.00025   2.62167
   R41        2.65409  -0.00009  -0.00011  -0.00118  -0.00031   2.65379
   R42        2.65566   0.00156   0.00245   0.00411   0.00303   2.65869
   R43        2.03529   0.00007   0.00025  -0.00016   0.00023   2.03552
   R44        2.58063  -0.00080  -0.00081  -0.00234  -0.00120   2.57943
   R45        1.91812   0.00002   0.00007   0.00033   0.00010   1.91823
   R46        2.55085  -0.00011  -0.00030   0.00018  -0.00031   2.55053
   R47        2.03848   0.00006  -0.00003   0.00047   0.00002   2.03850
   R48        3.74132  -0.00087   0.00263  -0.04859  -0.00206   3.73926
   R49        1.84707  -0.00002   0.00004   0.00107   0.00014   1.84721
   R50        1.84471   0.00171   0.00105  -0.00443   0.00060   1.84531
   R51        3.75385   0.00744   0.05665  -0.01786   0.05486   3.80871
    A1        1.91541   0.00003   0.00006  -0.00062  -0.00016   1.91525
    A2        1.93955  -0.00003   0.00013   0.00018   0.00023   1.93978
    A3        1.95036  -0.00003   0.00072  -0.00215   0.00053   1.95089
    A4        1.88541   0.00001   0.00010  -0.00037   0.00003   1.88544
    A5        1.88182  -0.00006  -0.00135   0.00109  -0.00134   1.88048
    A6        1.88918   0.00008   0.00027   0.00196   0.00065   1.88983
    A7        1.96316  -0.00082  -0.00024  -0.00289  -0.00117   1.96198
    A8        1.91111   0.00002  -0.00041  -0.00094  -0.00035   1.91077
    A9        1.91206   0.00041   0.00113   0.00054   0.00144   1.91350
   A10        1.89594   0.00044  -0.00048   0.00838   0.00053   1.89647
   A11        1.92054   0.00014   0.00022  -0.00357   0.00004   1.92058
   A12        1.85798  -0.00016  -0.00026  -0.00137  -0.00047   1.85751
   A13        2.29468   0.00047   0.00227   0.00484   0.00263   2.29731
   A14        2.15828  -0.00049  -0.00196  -0.00402  -0.00234   2.15594
   A15        1.82755   0.00001  -0.00011  -0.00099  -0.00010   1.82745
   A16        1.90908   0.00044   0.00075   0.00270   0.00090   1.90997
   A17        2.23677  -0.00020  -0.00076   0.00074  -0.00062   2.23615
   A18        2.13691  -0.00023   0.00011  -0.00190  -0.00001   2.13690
   A19        1.91492  -0.00005  -0.00029   0.00080  -0.00027   1.91465
   A20        2.18115  -0.00001   0.00007  -0.00028   0.00007   2.18123
   A21        2.18691   0.00007   0.00026  -0.00037   0.00026   2.18717
   A22        1.90618  -0.00016   0.00020   0.00101   0.00021   1.90639
   A23        2.17500   0.00025   0.00054   0.00000   0.00061   2.17561
   A24        2.20189  -0.00008  -0.00072  -0.00092  -0.00074   2.20115
   A25        1.86688  -0.00023  -0.00054  -0.00350  -0.00072   1.86616
   A26        2.14361   0.00079   0.00443   0.00193   0.00462   2.14822
   A27        2.26289  -0.00061  -0.00604   0.00559  -0.00536   2.25753
   A28        1.94059   0.00005  -0.00030   0.00259   0.00000   1.94059
   A29        1.91468   0.00018   0.00029  -0.00012   0.00038   1.91506
   A30        1.94649  -0.00002   0.00125  -0.00208   0.00086   1.94735
   A31        1.88451  -0.00012   0.00045  -0.00387   0.00027   1.88478
   A32        1.88919   0.00007   0.00028   0.00364   0.00052   1.88972
   A33        1.88646  -0.00017  -0.00204  -0.00027  -0.00211   1.88435
   A34        1.97253  -0.00011  -0.00109  -0.00592  -0.00115   1.97138
   A35        1.90456  -0.00016   0.00022  -0.00225  -0.00033   1.90423
   A36        1.91228   0.00019   0.00129   0.00162   0.00146   1.91374
   A37        1.90284   0.00006  -0.00282   0.00885  -0.00206   1.90077
   A38        1.91212   0.00007   0.00231  -0.00063   0.00210   1.91423
   A39        1.85582  -0.00006   0.00010  -0.00136   0.00002   1.85584
   A40        2.29488  -0.00056  -0.00102   0.00094  -0.00121   2.29367
   A41        2.15969   0.00082   0.00125  -0.00028   0.00167   2.16136
   A42        1.82776  -0.00025  -0.00041   0.00010  -0.00053   1.82723
   A43        1.90922   0.00077   0.00133   0.00129   0.00160   1.91081
   A44        2.24109  -0.00072  -0.00353  -0.00285  -0.00381   2.23728
   A45        2.13281  -0.00005   0.00187   0.00129   0.00200   2.13481
   A46        1.91564  -0.00011  -0.00061  -0.00018  -0.00058   1.91507
   A47        2.18104   0.00004   0.00040  -0.00026   0.00036   2.18140
   A48        2.18651   0.00007   0.00017   0.00045   0.00021   2.18671
   A49        1.90685  -0.00050   0.00015  -0.00122  -0.00017   1.90668
   A50        2.16835   0.00072   0.00163   0.00458   0.00228   2.17063
   A51        2.20765  -0.00021  -0.00175  -0.00344  -0.00190   2.20575
   A52        1.86527   0.00010  -0.00045   0.00005  -0.00031   1.86496
   A53        2.09019   0.00086   0.01009   0.00006   0.00969   2.09988
   A54        2.32729  -0.00094  -0.01037   0.00032  -0.00895   2.31834
   A55        1.94682   0.00005   0.00016   0.00093   0.00017   1.94700
   A56        1.94577   0.00007   0.00037   0.00086   0.00054   1.94632
   A57        1.91607   0.00002   0.00001  -0.00080   0.00004   1.91611
   A58        1.89788  -0.00005   0.00003   0.00042  -0.00006   1.89782
   A59        1.87621  -0.00005  -0.00018  -0.00131  -0.00040   1.87582
   A60        1.87849  -0.00004  -0.00043  -0.00022  -0.00035   1.87814
   A61        1.97399   0.00082   0.00090   0.00321   0.00157   1.97556
   A62        1.90814  -0.00026   0.00026   0.00114   0.00012   1.90827
   A63        1.90905  -0.00013  -0.00014  -0.00138  -0.00025   1.90881
   A64        1.90600  -0.00023  -0.00036  -0.00072  -0.00052   1.90548
   A65        1.90735  -0.00034  -0.00054  -0.00169  -0.00080   1.90655
   A66        1.85555   0.00010  -0.00019  -0.00079  -0.00023   1.85533
   A67        2.30874   0.00082   0.00051   0.00188   0.00113   2.30987
   A68        2.14654  -0.00085  -0.00049  -0.00183  -0.00111   2.14543
   A69        1.82790   0.00003  -0.00002  -0.00003  -0.00002   1.82788
   A70        1.91068  -0.00044   0.00006  -0.00092  -0.00017   1.91050
   A71        2.24247   0.00032   0.00006   0.00044   0.00019   2.24265
   A72        2.13004   0.00012  -0.00015   0.00047  -0.00003   2.13001
   A73        1.91254   0.00033   0.00013   0.00117   0.00030   1.91284
   A74        2.18355  -0.00002   0.00021   0.00120   0.00031   2.18385
   A75        2.18709  -0.00030  -0.00034  -0.00235  -0.00060   2.18649
   A76        1.90543   0.00043   0.00106   0.00114   0.00127   1.90670
   A77        2.16683  -0.00012  -0.00063   0.00150  -0.00052   2.16631
   A78        2.21092  -0.00032  -0.00044  -0.00263  -0.00075   2.21017
   A79        1.86820  -0.00034  -0.00122  -0.00146  -0.00138   1.86681
   A80        2.22634   0.00071  -0.00598   0.00745  -0.00433   2.22202
   A81        2.18802  -0.00036   0.00727  -0.00600   0.00611   2.19413
   A82        1.96037  -0.00084  -0.00692   0.00090  -0.00685   1.95352
   A83        2.24728  -0.00129  -0.02045   0.03334  -0.01713   2.23015
   A84        2.07162   0.00219   0.02763  -0.02715   0.02490   2.09652
   A85        2.14813   0.00050  -0.02885   0.07138  -0.02138   2.12675
   A86        1.73952   0.00014   0.01254  -0.02865   0.00970   1.74922
   A87        1.78344  -0.00219   0.01248  -0.07131   0.00531   1.78875
   A88        1.77618  -0.00146   0.00717  -0.05170   0.00096   1.77713
   A89        1.60789   0.00015   0.03286  -0.07280   0.02285   1.63074
   A90        2.47276   0.00335  -0.04750   0.19628  -0.02765   2.44511
    D1        3.13352   0.00007  -0.00253   0.01320  -0.00119   3.13233
    D2        1.02372   0.00004  -0.00149   0.00513  -0.00086   1.02287
    D3       -1.00784  -0.00002  -0.00159   0.00702  -0.00092  -1.00875
    D4        1.04928   0.00005  -0.00278   0.01395  -0.00127   1.04801
    D5       -1.06052   0.00003  -0.00174   0.00588  -0.00093  -1.06145
    D6       -3.09208  -0.00003  -0.00184   0.00777  -0.00100  -3.09307
    D7       -1.06305   0.00000  -0.00372   0.01279  -0.00263  -1.06569
    D8        3.11033  -0.00003  -0.00268   0.00472  -0.00230   3.10804
    D9        1.07877  -0.00009  -0.00278   0.00661  -0.00236   1.07642
   D10       -1.56245   0.00013  -0.05746   0.10489  -0.04685  -1.60930
   D11        1.48816  -0.00008  -0.05394   0.10200  -0.04373   1.44443
   D12        0.55603  -0.00007  -0.05846   0.10762  -0.04768   0.50835
   D13       -2.67655  -0.00028  -0.05494   0.10473  -0.04456  -2.72111
   D14        2.58368   0.00007  -0.05892   0.10879  -0.04791   2.53577
   D15       -0.64889  -0.00014  -0.05539   0.10590  -0.04479  -0.69369
   D16        3.04780   0.00001   0.00374  -0.00126   0.00328   3.05107
   D17       -0.12535   0.00049   0.00967   0.05426   0.01501  -0.11033
   D18       -0.01553   0.00022   0.00079   0.00141   0.00071  -0.01482
   D19        3.09451   0.00070   0.00672   0.05694   0.01245   3.10696
   D20       -3.06327   0.00000  -0.00318   0.00075  -0.00287  -3.06614
   D21        0.09897  -0.00010  -0.00579  -0.00727  -0.00644   0.09253
   D22        0.00788  -0.00013  -0.00034  -0.00117  -0.00030   0.00759
   D23       -3.11306  -0.00023  -0.00295  -0.00919  -0.00387  -3.11693
   D24        0.01780  -0.00024  -0.00098  -0.00120  -0.00089   0.01691
   D25       -2.98692   0.00019   0.01225  -0.02953   0.00949  -2.97743
   D26       -3.09440  -0.00068  -0.00650  -0.05298  -0.01182  -3.10622
   D27        0.18407  -0.00026   0.00672  -0.08132  -0.00144   0.18263
   D28        0.00303  -0.00001  -0.00027   0.00046  -0.00026   0.00277
   D29        3.12963   0.00011   0.00547   0.00671   0.00593   3.13556
   D30        3.12389   0.00008   0.00235   0.00852   0.00333   3.12722
   D31       -0.03270   0.00021   0.00809   0.01476   0.00951  -0.02318
   D32       -0.01257   0.00015   0.00076   0.00047   0.00070  -0.01187
   D33        2.97953  -0.00016  -0.01207   0.03094  -0.00945   2.97008
   D34       -3.13888   0.00003  -0.00508  -0.00591  -0.00561   3.13870
   D35       -0.14678  -0.00028  -0.01790   0.02456  -0.01576  -0.16254
   D36        1.04089  -0.00014   0.01933   0.04385   0.02328   1.06416
   D37        2.97765  -0.00168   0.02416  -0.01279   0.02252   3.00017
   D38       -0.71692   0.00104  -0.01723   0.15995  -0.00113  -0.71805
   D39       -1.93037   0.00031   0.03474   0.00945   0.03547  -1.89491
   D40        0.00639  -0.00122   0.03957  -0.04718   0.03471   0.04110
   D41        2.59501   0.00149  -0.00182   0.12555   0.01106   2.60607
   D42       -1.05829   0.00006   0.00516  -0.00089   0.00536  -1.05293
   D43        1.06189  -0.00004   0.00102   0.00484   0.00173   1.06362
   D44        3.08726  -0.00009   0.00199   0.00284   0.00238   3.08964
   D45        3.14159   0.00007   0.00461   0.00237   0.00478  -3.13682
   D46       -1.02141  -0.00004   0.00047   0.00810   0.00115  -1.02026
   D47        1.00395  -0.00009   0.00144   0.00610   0.00180   1.00576
   D48        1.05212   0.00017   0.00617   0.00412   0.00661   1.05874
   D49       -3.11088   0.00006   0.00203   0.00985   0.00299  -3.10789
   D50       -1.08552   0.00001   0.00301   0.00785   0.00364  -1.08188
   D51        1.22528  -0.00028   0.10434  -0.27943   0.07620   1.30148
   D52       -1.86453  -0.00041   0.10890  -0.30239   0.07829  -1.78624
   D53       -0.89587  -0.00005   0.10674  -0.27890   0.07884  -0.81703
   D54        2.29750  -0.00019   0.11130  -0.30186   0.08094   2.37844
   D55       -2.92018  -0.00006   0.10694  -0.28190   0.07881  -2.84136
   D56        0.27320  -0.00020   0.11150  -0.30486   0.08091   0.35411
   D57       -3.09238  -0.00037   0.00363  -0.01664   0.00173  -3.09066
   D58        0.03647  -0.00050  -0.00680  -0.04116  -0.01087   0.02560
   D59        0.00470  -0.00022  -0.00024   0.00308  -0.00002   0.00468
   D60        3.13355  -0.00036  -0.01066  -0.02143  -0.01261   3.12093
   D61        3.10139   0.00026  -0.00413   0.01122  -0.00279   3.09860
   D62       -0.04107   0.00004  -0.00815   0.01623  -0.00637  -0.04744
   D63       -0.00010   0.00017  -0.00056  -0.00659  -0.00113  -0.00123
   D64        3.14063  -0.00004  -0.00458  -0.00158  -0.00471   3.13592
   D65       -0.00766   0.00020   0.00095   0.00150   0.00116  -0.00650
   D66       -3.12188  -0.00013  -0.02430  -0.01228  -0.02459   3.13672
   D67       -3.13745   0.00034   0.01082   0.02424   0.01293  -3.12452
   D68        0.03151   0.00000  -0.01443   0.01046  -0.01282   0.01869
   D69       -0.00475  -0.00005   0.00119   0.00785   0.00192  -0.00283
   D70       -3.12034  -0.00027  -0.00970   0.01117  -0.00848  -3.12882
   D71        3.13771   0.00017   0.00522   0.00282   0.00552  -3.13996
   D72        0.02212  -0.00005  -0.00567   0.00614  -0.00489   0.01723
   D73        0.00749  -0.00010  -0.00129  -0.00567  -0.00187   0.00563
   D74        3.11641   0.00035   0.02740   0.01077   0.02890  -3.13787
   D75        3.12235   0.00015   0.00985  -0.00893   0.00888   3.13123
   D76       -0.05192   0.00060   0.03854   0.00751   0.03964  -0.01228
   D77       -0.58209   0.00015  -0.02692  -0.06241  -0.03401  -0.61609
   D78       -2.50023   0.00087  -0.03425  -0.01872  -0.03733  -2.53756
   D79        1.26857  -0.00229  -0.00002  -0.18301  -0.01721   1.25136
   D80        2.59552  -0.00032  -0.05918  -0.08053  -0.06791   2.52762
   D81        0.67738   0.00040  -0.06651  -0.03685  -0.07123   0.60615
   D82       -1.83701  -0.00276  -0.03229  -0.20113  -0.05111  -1.88812
   D83       -1.07095   0.00001   0.00121  -0.00059   0.00111  -1.06984
   D84        3.08446  -0.00006   0.00087  -0.00266   0.00062   3.08509
   D85        1.05921   0.00003   0.00103  -0.00157   0.00097   1.06018
   D86        1.05445   0.00002   0.00162   0.00122   0.00153   1.05599
   D87       -1.07332  -0.00005   0.00128  -0.00085   0.00105  -1.07227
   D88       -3.09857   0.00004   0.00144   0.00024   0.00139  -3.09718
   D89        3.13443   0.00003   0.00132   0.00097   0.00147   3.13590
   D90        1.00666  -0.00004   0.00099  -0.00110   0.00099   1.00765
   D91       -1.01859   0.00005   0.00114  -0.00001   0.00133  -1.01726
   D92        0.08349   0.00018  -0.01054   0.01775  -0.00858   0.07491
   D93       -3.05356  -0.00001  -0.01110   0.01460  -0.00937  -3.06294
   D94        2.21246   0.00023  -0.00986   0.02085  -0.00774   2.20472
   D95       -0.92459   0.00005  -0.01042   0.01771  -0.00853  -0.93312
   D96       -2.04762   0.00004  -0.01058   0.01856  -0.00875  -2.05638
   D97        1.09851  -0.00015  -0.01115   0.01541  -0.00954   1.08897
   D98        3.13693   0.00050   0.00079  -0.01262  -0.00027   3.13666
   D99       -0.00409   0.00009   0.00476   0.00802   0.00553   0.00144
   D100      -0.00860   0.00066   0.00128  -0.00989   0.00041  -0.00819
   D101       3.13356   0.00025   0.00525   0.01075   0.00622   3.13978
   D102      -3.13853  -0.00039  -0.00101   0.00504  -0.00067  -3.13920
   D103      -0.00266  -0.00005  -0.00005   0.00802   0.00067  -0.00199
   D104       0.00654  -0.00053  -0.00144   0.00263  -0.00128   0.00526
   D105      -3.14078  -0.00019  -0.00048   0.00560   0.00007  -3.14072
   D106       0.00766  -0.00056  -0.00068   0.01370   0.00060   0.00826
   D107      -3.09741  -0.00066  -0.01528   0.01407  -0.01433  -3.11175
   D108      -3.13446  -0.00018  -0.00434  -0.00537  -0.00476  -3.13922
   D109       0.04366  -0.00029  -0.01894  -0.00499  -0.01969   0.02396
   D110      -0.00199   0.00021   0.00108   0.00590   0.00172  -0.00028
   D111      -3.14051   0.00027  -0.00049   0.00342  -0.00011  -3.14062
   D112      -3.13785  -0.00013   0.00012   0.00290   0.00037  -3.13748
   D113       0.00683  -0.00007  -0.00145   0.00043  -0.00146   0.00537
   D114      -0.00340   0.00021  -0.00024  -0.01186  -0.00141  -0.00481
   D115       3.10269   0.00034   0.01420  -0.01187   0.01295   3.11564
   D116       3.13501   0.00014   0.00137  -0.00929   0.00048   3.13549
   D117      -0.04208   0.00027   0.01582  -0.00931   0.01483  -0.02725
   D118      -1.34149   0.00004   0.02869  -0.03447   0.02539  -1.31610
   D119       0.87409   0.00010   0.00491   0.01282   0.00627   0.88036
   D120       2.77556   0.00049   0.03396  -0.05826   0.02858   2.80414
   D121       1.84292  -0.00009   0.01140  -0.03419   0.00800   1.85092
   D122      -2.22468  -0.00004  -0.01238   0.01310  -0.01112  -2.23579
   D123      -0.32321   0.00035   0.01666  -0.05798   0.01120  -0.31202
   D124      -0.85446   0.00052  -0.15638   0.42084  -0.11518  -0.96964
   D125      -3.02783   0.00038  -0.14082   0.38126  -0.10073  -3.12857
   D126       1.29899   0.00082  -0.16269   0.46125  -0.11764   1.18135
   D127       2.39005  -0.00029  -0.15992   0.32817  -0.12799   2.26206
   D128       0.21668  -0.00043  -0.14436   0.28859  -0.11355   0.10313
   D129      -1.73968   0.00001  -0.16624   0.36858  -0.13046  -1.87014
         Item               Value     Threshold  Converged?
 Maximum Force            0.007437     0.000015     NO 
 RMS     Force            0.000719     0.000010     NO 
 Maximum Displacement     0.228267     0.000060     NO 
 RMS     Displacement     0.041841     0.000040     NO 
 Predicted change in Energy=-1.486643D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648139    3.075850
      2          6           0       -3.124917   -3.316679    1.696853
      3          6           0       -1.900143   -2.771961    1.017185
      4          6           0       -1.734137   -1.738393    0.110445
      5          7           0       -0.597105   -3.213548    1.296726
      6          6           0        0.301520   -2.467570    0.594042
      7          7           0       -0.360004   -1.547477   -0.136426
      8          6           0       -2.046020    4.208509    2.700644
      9          6           0       -2.035653    4.466137    1.169222
     10          6           0       -1.065899    3.581333    0.431464
     11          6           0       -1.120882    2.236576    0.100534
     12          7           0        0.186828    4.009881   -0.029066
     13          6           0        0.848309    2.963314   -0.607533
     14          7           0        0.078235    1.860475   -0.541481
     15          6           0        5.226601    0.279532    2.435484
     16          6           0        5.568166   -0.146779    0.992287
     17          6           0        4.356807   -0.262083    0.105718
     18          6           0        3.013838    0.013805    0.317832
     19          7           0        4.421540   -0.724131   -1.218838
     20          6           0        3.172113   -0.715252   -1.768397
     21          7           0        2.287209   -0.264707   -0.854284
     22          1           0       -4.288977   -3.069373    3.526772
     23          1           0       -3.529838   -1.566580    2.969853
     24          1           0       -2.553882   -2.816836    3.772426
     25          1           0       -3.989566   -3.154470    1.043864
     26          1           0       -3.032189   -4.403366    1.825189
     27          1           0       -2.496048   -1.151308   -0.376276
     28          1           0       -0.363892   -3.982785    1.916404
     29          1           0        1.369980   -2.598568    0.633313
     30          1           0       -2.333516    3.174809    2.926670
     31          1           0       -2.769952    4.873935    3.182448
     32          1           0       -1.063002    4.397574    3.147961
     33          1           0       -3.043226    4.299026    0.770381
     34          1           0       -1.797046    5.519867    0.973710
     35          1           0       -1.914130    1.533552    0.297644
     36          1           0        0.544223    4.956331    0.052473
     37          1           0        1.837706    3.027899   -1.030552
     38          1           0        4.750644    1.267609    2.461920
     39          1           0        4.562158   -0.444746    2.922302
     40          1           0        6.143088    0.340163    3.030586
     41          1           0        6.094092   -1.112318    1.012660
     42          1           0        6.270002    0.577855    0.554409
     43          1           0        2.538964    0.388432    1.209125
     44          1           0        5.269292   -1.015872   -1.694858
     45          1           0        2.952848   -1.026089   -2.777829
     46          8           0       -0.977867    0.155773   -2.659436
     47          1           0       -1.243982   -0.529619   -3.303589
     48          1           0       -1.382673    1.021493   -2.859953
     49         27           0        0.346538   -0.016201   -1.149953
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554287   0.000000
     3  C    2.540841   1.502910   0.000000
     4  C    3.513401   2.634757   1.384918   0.000000
     5  N    3.354534   2.561362   1.403942   2.208208   0.000000
     6  C    4.447083   3.698331   2.262527   2.215731   1.363002
     7  N    4.547083   3.759752   2.280835   1.409125   2.210415
     8  C    6.996080   7.668120   7.182080   6.494001   7.691376
     9  C    7.487773   7.876364   7.240963   6.301438   7.814297
    10  C    7.153575   7.309127   6.434546   5.371134   6.865774
    11  C    6.151063   6.115802   5.151013   4.022009   5.604379
    12  N    8.168354   8.223438   7.172410   6.062361   7.385810
    13  C    7.935357   7.780426   6.564075   5.412076   6.623371
    14  N    6.738039   6.486389   5.272844   4.081856   5.438823
    15  C    9.117418   9.122838   7.881223   7.611156   6.885777
    16  C    9.525911   9.279783   7.916303   7.525590   6.892628
    17  C    8.627758   8.236411   6.802918   6.267305   5.888199
    18  C    7.458388   7.118858   5.691819   5.065222   4.940946
    19  N    9.114593   8.495386   7.011212   6.378721   6.141014
    20  C    8.377832   7.643819   6.141441   5.352396   5.462917
    21  N    7.300112   6.716692   5.227107   4.390180   4.652072
    22  H    1.095163   2.182842   3.477500   4.468781   4.315532
    23  H    1.096455   2.201667   2.814563   3.380869   3.756699
    24  H    1.096865   2.209961   2.832092   3.904501   3.180479
    25  H    2.179862   1.095593   2.124314   2.821968   3.402385
    26  H    2.183779   1.098161   2.143801   3.424525   2.761264
    27  H    3.866070   3.063033   2.218862   1.077996   3.264621
    28  H    3.499698   2.848712   2.152849   3.190039   1.014946
    29  H    5.345158   4.674495   3.297140   3.263255   2.165118
    30  H    5.918862   6.654185   6.260832   5.694728   6.817840
    31  H    7.547865   8.331815   7.994039   7.364306   8.583973
    32  H    7.418575   8.115843   7.526171   6.879463   7.846866
    33  H    7.327657   7.672287   7.167036   6.212863   7.918290
    34  H    8.582213   8.964971   8.292583   7.309687   8.821379
    35  H    5.231261   5.191198   4.365247   3.282235   5.026697
    36  H    9.077517   9.198330   8.162849   7.072031   8.342525
    37  H    8.737751   8.504119   7.197438   6.064443   7.092262
    38  H    9.049075   9.144697   7.914440   7.524484   7.073674
    39  H    8.247618   8.297039   7.127885   7.015938   6.076739
    40  H    9.985054  10.052226   8.856222   8.654379   7.814431
    41  H    9.821079   9.503549   8.164694   7.904880   7.019115
    42  H   10.486582  10.234113   8.842324   8.344360   7.879271
    43  H    6.912984   6.785667   5.452578   4.897946   4.776700
    44  H   10.015336   9.341315   7.863830   7.268368   6.942187
    45  H    8.778088   7.887256   6.403259   5.551336   5.830020
    46  O    6.822455   5.970344   4.789547   3.439775   5.210424
    47  H    7.054497   6.025782   4.911999   3.654725   5.365149
    48  H    7.259895   6.528371   5.448877   4.069860   5.985872
    49  Co   6.221169   5.572115   4.163926   2.980563   4.135181
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348247   0.000000
     8  C    7.383682   6.634983   0.000000
     9  C    7.339585   6.377779   1.552976   0.000000
    10  C    6.203668   5.208213   2.550131   1.505851   0.000000
    11  C    4.939207   3.867058   3.391898   2.636256   1.385969
    12  N    6.508363   5.585229   3.532192   2.565830   1.401808
    13  C    5.589031   4.693528   4.568554   3.705747   2.263990
    14  N    4.480094   3.459806   4.531788   3.766232   2.284079
    15  C    5.932445   6.415828   8.270320   8.477701   7.383329
    16  C    5.769075   6.195091   8.936601   8.895412   7.630476
    17  C    4.641981   4.894812   8.228975   8.021886   6.654600
    18  C    3.686487   3.745232   6.991101   6.785681   5.420739
    19  N    4.827078   4.971185   9.028988   8.621894   7.167462
    20  C    4.109992   3.978917   8.452494   7.911840   6.423455
    21  N    3.300487   3.027963   7.171056   6.720312   5.261987
    22  H    5.480487   5.583191   7.660347   8.210934   8.012556
    23  H    4.597344   4.438151   5.968739   6.470590   6.246233
    24  H    4.286891   4.658701   7.124754   7.751576   7.369714
    25  H    4.368934   4.141162   7.793314   7.868109   7.368439
    26  H    4.046807   4.375455   8.712253   8.949384   8.340515
    27  H    3.240439   2.185671   6.196580   5.844332   5.009557
    28  H    2.118322   3.185098   8.398921   8.645076   7.740396
    29  H    1.077176   2.165673   7.891718   7.861017   6.645708
    30  H    6.649888   5.964670   1.096484   2.201108   2.828103
    31  H    8.368482   7.619534   1.094990   2.181416   3.484613
    32  H    7.450814   6.828253   1.096432   2.205937   2.836479
    33  H    7.550182   6.496428   2.174519   1.096451   2.130674
    34  H    8.267241   7.296906   2.182648   1.097954   2.141616
    35  H    4.583224   3.477997   3.598222   3.061776   2.220543
    36  H    7.447584   6.569081   3.779075   2.853625   2.150988
    37  H    5.932904   5.153975   5.513529   4.680859   3.297682
    38  H    6.102068   6.387084   7.409489   7.612849   6.580900
    39  H    5.259815   5.899112   8.085168   8.409588   7.354496
    40  H    6.924163   7.475517   9.062806   9.347734   8.320463
    41  H    5.963710   6.570017   9.870254   9.860853   8.581003
    42  H    6.700668   6.996519   9.324387   9.191334   7.927890
    43  H    3.679841   3.736612   6.151398   6.128327   4.877952
    44  H    5.659085   5.865176  10.006417   9.571708   8.111115
    45  H    4.525143   4.268939   9.077630   8.404100   6.904942
    46  O    4.370799   3.106186   6.804123   5.861465   4.614746
    47  H    4.619065   3.442146   7.690510   6.752063   5.557181
    48  H    5.190390   3.881115   6.443395   5.340993   4.181692
    49  Co   3.008780   1.967548   6.196741   5.580749   4.175896
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207150   0.000000
    13  C    2.215224   1.366558   0.000000
    14  N    1.411211   2.212308   1.346711   0.000000
    15  C    7.040778   6.737123   5.969262   6.153648   0.000000
    16  C    7.156742   6.876029   5.874449   6.043249   1.543122
    17  C    6.020664   5.971312   4.818867   4.819782   2.545132
    18  C    4.699343   4.907234   3.774310   3.573006   3.074310
    19  N    6.420667   6.462137   5.170970   5.099343   3.874214
    20  C    5.534978   5.853552   4.503279   4.208535   4.783632
    21  N    4.333956   4.833703   3.542801   3.081202   4.445087
    22  H    7.066048   9.099047   8.937421   7.741229  10.146542
    23  H    5.338544   7.341937   7.244709   6.090350   8.964871
    24  H    6.408842   8.280513   8.010560   6.885860   8.480025
    25  H    6.179206   8.361899   7.972416   6.649059   9.933112
    26  H    7.121542   9.196905   8.674352   7.383195   9.513654
    27  H    3.687301   5.827199   5.307384   3.965484   8.342218
    28  H    6.523102   8.244444   7.489191   6.354554   7.049142
    29  H    5.465058   6.746125   5.722445   4.788717   5.138561
    30  H    3.215246   3.973141   4.760181   4.424035   8.110442
    31  H    4.378732   4.450052   5.577296   5.573218   9.252640
    32  H    3.736318   3.435968   4.451285   4.620744   7.551489
    33  H    2.897897   3.340055   4.338988   4.172653   9.344461
    34  H    3.464049   2.687261   4.004271   4.382195   8.884229
    35  H    1.078117   3.263888   3.239542   2.186442   7.558635
    36  H    3.189350   1.014962   2.121365   3.186574   7.033908
    37  H    3.264780   2.166256   1.077972   2.167443   5.572391
    38  H    6.402332   5.878221   5.246445   5.585993   1.097055
    39  H    6.888309   6.906359   6.153640   6.116977   1.096839
    40  H    8.058960   7.635792   6.939129   7.200934   1.094427
    41  H    8.006429   7.887831   6.837693   6.887916   2.171224
    42  H    7.588314   7.008869   6.036165   6.417481   2.171664
    43  H    4.247244   4.492277   3.576113   3.359572   2.956215
    44  H    7.391628   7.339243   6.046594   6.045719   4.328928
    45  H    5.960304   6.369266   5.005458   4.647246   5.835515
    46  O    3.459427   4.809315   3.927788   2.916693   8.029257
    47  H    4.388057   5.777264   4.883337   3.884591   8.686779
    48  H    3.210832   4.405419   3.717707   2.865912   8.501450
    49  Co   2.965137   4.182251   3.069772   1.991013   6.062824
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505553   0.000000
    18  C    2.646747   1.387326   0.000000
    19  N    2.556787   1.404325   2.210777   0.000000
    20  C    3.699406   2.263000   2.215610   1.364977   0.000000
    21  N    3.766750   2.281413   1.406916   2.213445   1.349684
    22  H   10.589072   9.712573   8.551865  10.192845   9.447146
    23  H    9.418083   8.491417   7.235366   9.026587   8.251783
    24  H    8.990330   8.229771   7.137664   8.828853   8.240412
    25  H   10.019935   8.883015   7.720929   9.042846   8.071445
    26  H    9.632153   8.643152   7.637930   8.852173   8.062841
    27  H    8.240970   6.927096   5.674338   6.981792   5.852878
    28  H    7.124482   6.277516   5.471492   6.583990   6.062826
    29  H    4.874926   3.828662   3.102627   4.031873   3.544400
    30  H    8.786999   8.033083   6.737371   8.832766   8.215118
    31  H    9.976401   9.307827   8.079548  10.120634   9.542432
    32  H    8.322887   7.768009   6.621757   8.682223   8.261219
    33  H    9.693838   8.718141   7.433434   9.214762   8.379666
    34  H    9.292877   8.488478   7.341082   9.081057   8.431393
    35  H    7.700051   6.525779   5.157024   6.894749   5.932580
    36  H    7.222533   6.463009   5.531543   6.994103   6.510623
    37  H    5.299697   4.296622   3.505165   4.559537   4.041810
    38  H    2.197420   2.836679   3.030781   4.198013   4.931437
    39  H    2.196769   2.829961   3.064446   4.152935   4.899801
    40  H    2.173088   3.479705   4.154245   4.706809   5.742023
    41  H    1.099672   2.136259   3.352448   2.815618   4.053382
    42  H    1.099729   2.137085   3.313114   2.873392   4.082214
    43  H    3.083753   2.223787   1.077150   3.267552   3.237998
    44  H    2.839964   2.154739   3.193467   1.015081   2.119892
    45  H    4.671921   3.296915   3.266224   2.163027   1.078726
    46  O    7.501811   6.023241   4.981766   5.657133   4.333009
    47  H    8.062659   6.562301   5.615962   6.040047   4.679013
    48  H    8.032357   6.586684   5.517522   6.279279   4.995382
    49  Co   5.645497   4.209445   3.044631   4.136611   2.975738
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.384869   0.000000
    23  H    7.082156   1.773369   0.000000
    24  H    7.166308   1.770502   1.777570   0.000000
    25  H    7.166003   2.502343   2.538145   3.101651   0.000000
    26  H    7.252867   2.500888   3.099237   2.556871   1.756924
    27  H    4.888159   4.703972   3.526720   4.470912   2.874030
    28  H    5.341269   4.339804   4.119589   3.098437   3.820071
    29  H    2.915676   6.373190   5.525634   5.029747   5.403916
    30  H    6.890354   6.570674   4.890176   6.055054   6.807880
    31  H    8.262912   8.094574   6.488671   7.716393   8.397397
    32  H    6.998481   8.142832   6.456635   7.393267   8.368116
    33  H    7.202828   7.965105   6.283296   7.738684   7.518308
    34  H    7.313275   9.300693   7.563391   8.826451   8.947411
    35  H    4.712952   6.103613   4.400231   5.604398   5.180910
    36  H    5.578480   9.992122   8.225415   9.157425   9.344687
    37  H    3.327818   9.771498   8.119299   8.747318   8.745397
    38  H    4.406099  10.082563   8.766813   8.470904   9.897319
    39  H    4.412529   9.251846   8.169527   7.549010   9.165321
    40  H    5.506894  10.986315   9.859252   9.281931  10.900926
    41  H    4.323920  10.860890   9.831428   9.236294  10.288416
    42  H    4.307779  11.559812  10.318422   9.987015  10.928336
    43  H    2.178905   7.996792   6.614575   6.540744   7.429749
    44  H    3.188045  11.083447   9.974342   9.712709   9.889421
    45  H    2.173201   9.816671   8.680622   8.742807   8.205635
    46  O    3.754478   7.722318   6.416226   7.258724   5.808826
    47  H    4.305646   7.897859   6.756960   7.550973   5.773077
    48  H    4.375506   8.122317   6.730162   7.751964   6.282860
    49  Co   1.978732   7.258210   5.865388   6.362846   5.784752
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.963556   0.000000
    28  H    2.702780   4.221342   0.000000
    29  H    4.904789   4.249706   2.562945   0.000000
    30  H    7.689613   5.445288   7.492076   7.232375   0.000000
    31  H    9.379725   7.003078   9.264636   8.914899   1.772830
    32  H    9.115041   6.727850   8.499170   7.822330   1.777169
    33  H    8.766092   5.596461   8.779555   8.189749   2.533207
    34  H   10.035993   6.842196   9.656241   8.720947   3.098572
    35  H    6.231408   2.828652   5.954292   5.288901   3.127521
    36  H   10.175322   6.835959   9.176421   7.622057   4.440294
    37  H    9.332462   6.056011   7.917150   5.885945   5.751546
    38  H    9.650797   8.149912   7.350014   5.451607   7.351104
    39  H    8.634144   7.822923   6.147806   4.479779   7.787909
    40  H   10.399027   9.405629   7.891139   6.096361   8.938614
    41  H    9.735513   8.701791   7.124738   4.966898   9.647148
    42  H   10.628180   8.983307   8.164742   5.840043   9.294746
    43  H    7.374186   5.498695   5.294748   3.258873   5.869831
    44  H    9.632260   7.877658   7.319600   4.809360   9.834786
    45  H    8.271302   5.955972   6.463639   4.076034   8.839371
    46  O    6.716982   3.037459   6.200237   4.892952   6.492838
    47  H    6.671429   3.243968   6.320383   5.158735   7.329802
    48  H    7.355308   3.482717   6.992445   5.734531   6.247069
    49  Co   6.286055   3.157109   5.063698   3.300923   5.829587
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772509   0.000000
    33  H    2.494648   3.095786   0.000000
    34  H    2.498459   2.554551   1.756348   0.000000
    35  H    4.495852   4.129328   3.024266   4.044932   0.000000
    36  H    4.559308   3.532340   3.717154   2.578331   4.221259
    37  H    6.510586   5.267835   5.355616   4.841322   4.251288
    38  H    8.371626   6.638208   8.532011   7.947875   7.012420
    39  H    9.061782   7.425726   9.218244   8.933818   7.262562
    40  H   10.001021   8.270676  10.255217   9.700814   8.591386
    41  H   10.913958   9.281293  10.622237  10.308125   8.464248
    42  H   10.348123   8.665431  10.031449   9.469771   8.243743
    43  H    7.224841   5.727692   6.829795   6.722204   4.687446
    44  H   11.095376   9.636193  10.169734   9.988507   7.878526
    45  H   10.153109   8.980988   8.769238   8.915440   6.300616
    46  O    7.720119   7.192078   5.761588   6.530261   3.393993
    47  H    8.578791   8.119882   6.568891   7.429498   4.204123
    48  H    7.299073   6.898923   5.165170   5.924866   3.242694
    49  Co   7.238483   6.319831   5.813722   6.304993   3.099659
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562205   0.000000
    38  H    6.091477   4.876596   0.000000
    39  H    7.317879   5.925112   1.783154   0.000000
    40  H    7.843816   6.500236   1.767041   1.768374   0.000000
    41  H    8.279584   6.279564   3.093421   2.537558   2.486790
    42  H    7.225478   5.306606   2.534325   3.093438   2.490794
    43  H    5.116888   3.531955   2.689605   2.778934   4.038534
    44  H    7.813235   5.345013   4.770962   4.705782   4.993212
    45  H    7.042828   4.553167   5.995672   5.951414   6.766236
    46  O    5.719840   4.339335   7.764040   7.887224   9.116927
    47  H    6.675064   5.226799   8.509210   8.513529   9.769703
    48  H    5.260998   4.212269   8.124068   8.421718   9.581217
    49  Co   5.119666   3.391810   5.838659   5.876934   7.155689
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760006   0.000000
    43  H    3.863907   3.792779   0.000000
    44  H    2.832005   2.932676   4.226095   0.000000
    45  H    4.923683   4.967893   4.250644   2.557116   0.000000
    46  O    8.068764   7.939683   5.233355   6.428854   4.106256
    47  H    8.533280   8.518838   5.959705   6.726603   4.258672
    48  H    8.686328   8.391550   5.686598   7.053860   4.795422
    49  Co   6.238008   6.192348   3.245875   5.052699   3.234610
                   46         47         48         49
    46  O    0.000000
    47  H    0.977503   0.000000
    48  H    0.976497   1.619258   0.000000
    49  Co   2.015482   2.726078   2.644065   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.373229   -2.803234    1.982938
      2          6           0       -3.880222   -3.419437    0.643892
      3          6           0       -2.536798   -2.888535    0.229051
      4          6           0       -2.178482   -1.822704   -0.579410
      5          7           0       -1.320241   -3.387086    0.721481
      6          6           0       -0.287655   -2.642862    0.233965
      7          7           0       -0.777886   -1.669191   -0.559387
      8          6           0       -2.809700    4.012441    2.199922
      9          6           0       -2.508693    4.336302    0.711217
     10          6           0       -1.442409    3.451352    0.121735
     11          6           0       -1.470222    2.125095   -0.279735
     12          7           0       -0.115217    3.855705   -0.078581
     13          6           0        0.614470    2.813024   -0.576432
     14          7           0       -0.183083    1.735868   -0.707860
     15          6           0        4.280532   -0.152316    3.084011
     16          6           0        4.872607   -0.526729    1.709061
     17          6           0        3.844137   -0.560837    0.610073
     18          6           0        2.492816   -0.247842    0.584744
     19          7           0        4.141339   -0.966471   -0.701133
     20          6           0        3.016207   -0.890006   -1.470156
     21          7           0        1.989193   -0.449309   -0.713404
     22          1           0       -5.356653   -3.211995    2.238231
     23          1           0       -4.468318   -1.713655    1.905551
     24          1           0       -3.691237   -3.031088    2.811239
     25          1           0       -4.604188   -3.198772   -0.148261
     26          1           0       -3.841381   -4.513271    0.733216
     27          1           0       -2.821252   -1.188684   -1.168426
     28          1           0       -1.226238   -4.190358    1.334695
     29          1           0        0.751175   -2.812621    0.462707
     30          1           0       -3.161085    2.980494    2.317780
     31          1           0       -3.592776    4.680984    2.572543
     32          1           0       -1.922115    4.147371    2.829327
     33          1           0       -3.428816    4.222026    0.125965
     34          1           0       -2.210468    5.388617    0.615305
     35          1           0       -2.304388    1.442203   -0.267006
     36          1           0        0.245493    4.784647    0.114040
     37          1           0        1.666512    2.861522   -0.806390
     38          1           0        3.833955    0.849649    3.071206
     39          1           0        3.518593   -0.873594    3.403795
     40          1           0        5.071987   -0.149764    3.839895
     41          1           0        5.360175   -1.509982    1.778129
     42          1           0        5.662207    0.191460    1.444220
     43          1           0        1.870818    0.103759    1.390814
     44          1           0        5.054749   -1.266483   -1.026809
     45          1           0        2.979941   -1.148551   -2.516812
     46          8           0       -0.872216    0.163309   -3.065667
     47          1           0       -1.032064   -0.483551   -3.780881
     48          1           0       -1.210003    1.050558   -3.294217
     49         27           0        0.144230   -0.120603   -1.348577
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1952296      0.1677849      0.1212753
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2171.1305160498 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13193 LenP2D=   51991.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.56D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002144    0.001680   -0.001829 Ang=   0.38 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.4356 S= 0.7983
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.79D-02 DF= -7.44D-06 DXR=  9.80D-02 DFR=  9.70D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -3.16D-03 DF= -3.78D-08 DXR=  1.07D-02 DFR=  1.14D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.64D-05 Max=2.49D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.87D-05 Max=8.87D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.98D-05 Max=7.63D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.34D-06 Max=4.74D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.01D-05 Max=7.86D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.32D-06 Max=5.74D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.85D-06 Max=3.33D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.77D-06 Max=2.75D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.65D-06 Max=3.20D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.92D-06 Max=1.85D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.31D-06 Max=1.13D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.39D-06 Max=1.88D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.69D-06 Max=1.48D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.57D-06 Max=8.61D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.82D-07 Max=4.69D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.96D-07 Max=3.38D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.81D-07 Max=1.81D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.96D-07 Max=1.57D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.62D-07 Max=8.75D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.77D-07 Max=1.78D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.80D-07 Max=9.01D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.12D-07 Max=3.34D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.90D-08 Max=2.47D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.03D-08 Max=1.64D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.37D-08 Max=1.50D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.79D-08 Max=8.60D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.48D-08 Max=6.78D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=5.86D-09 Max=2.80D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.82D-09 Max=1.65D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.27D-03 DF= -1.51D-10 DXR=  1.27D-03 DFR=  1.61D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.41D-07 Max=4.46D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.45D-07 Max=2.52D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.05D-07 Max=1.45D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.89D-07 Max=1.08D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.93D-07 Max=1.33D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.75D-07 Max=1.12D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.41D-07 Max=8.62D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.33D-07 Max=6.34D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.59D-08 Max=2.16D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.90D-08 Max=1.97D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.82D-08 Max=2.77D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.29D-08 Max=1.90D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.08D-08 Max=1.13D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.45D-08 Max=6.02D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.31D-08 Max=5.98D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.19D-09 Max=5.44D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.02D-09 Max=4.50D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.65D-09 Max=2.64D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.92D-09 Max=1.63D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.85D-09 Max=2.76D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.81D-09 Max=1.03D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.24D-09 Max=4.68D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.13D-10 Max=2.66D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.48D-10 Max=3.50D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.67D-10 Max=3.00D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.91D-10 Max=7.96D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.46D-10 Max=5.64D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=7.95D-11 Max=2.66D-09 NDo=     1
 Linear equations converged to 3.116D-10 3.116D-09 after    27 iterations.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1135.53217850     a.u. after    9 cycles
            Convg  =    0.1878D-06                    76 Fock formations.
              S**2 =  1.4589                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.4589 S= 0.8072
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.4589,   after     0.7547
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13193 LenP2D=   51991.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000125832   -0.000378745   -0.000258603
      3        6          -0.000753070    0.000725511   -0.000642575
      4        6           0.000217591   -0.001066980    0.000260931
      5        7           0.000499658   -0.000112729    0.000159137
      6        6           0.000249538    0.000097645    0.001020757
      7        7          -0.000672980   -0.000404088   -0.001687706
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000088255    0.000015280   -0.000338390
     10        6          -0.000581242   -0.000224683    0.000497220
     11        6           0.000891945    0.000638290   -0.001149056
     12        7           0.000565287   -0.000415101   -0.000022848
     13        6           0.001415376    0.000300550    0.001415170
     14        7          -0.002101098   -0.000435938   -0.001035160
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000083722   -0.000188320    0.000265987
     17        6          -0.000378505   -0.000953613    0.000327320
     18        6           0.000615551    0.001011766    0.000451455
     19        7          -0.000128808    0.000539952   -0.000271560
     20        6           0.000457915    0.000048054    0.000169594
     21        7          -0.000876903    0.000618740    0.001306595
     22        1           0.000075262    0.000014559    0.000017409
     23        1           0.000012081   -0.000084936   -0.000042177
     24        1           0.000061111   -0.000054631    0.000076127
     25        1          -0.000019277    0.000046159    0.000118856
     26        1          -0.000024400   -0.000048062   -0.000098718
     27        1           0.000078064    0.000448743    0.000479131
     28        1          -0.000036649    0.000158956    0.000136882
     29        1           0.000016846   -0.000043132   -0.000211749
     30        1          -0.000035109    0.000063268   -0.000016163
     31        1          -0.000009314    0.000026479    0.000112673
     32        1           0.000002775    0.000096353    0.000015649
     33        1          -0.000001942    0.000106456   -0.000032892
     34        1          -0.000019057   -0.000021537    0.000073801
     35        1          -0.000004322    0.000002816    0.000439603
     36        1          -0.000076464   -0.000005909   -0.000066699
     37        1          -0.000250710   -0.000206362   -0.000492935
     38        1          -0.000026077    0.000017220    0.000035153
     39        1          -0.000053739   -0.000022391    0.000060180
     40        1          -0.000052376    0.000003837   -0.000025344
     41        1           0.000037276   -0.000018743   -0.000022338
     42        1          -0.000034745    0.000026395   -0.000071982
     43        1          -0.000062036    0.000262902   -0.000111184
     44        1          -0.000048599    0.000014453   -0.000085083
     45        1          -0.000080315    0.000120809   -0.000069781
     46        8          -0.002322929    0.000558968   -0.000707283
     47        1          -0.000962035   -0.000652723    0.001080492
     48        1          -0.000542006    0.001090233   -0.001102724
     49       27           0.004878103   -0.001560851    0.000198922
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004878103 RMS     0.000674039

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003146156 RMS     0.000447211
 Search for a local minimum.
 Step number  11 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11
 DE= -1.44D-04 DEPred=-1.49D-04 R= 9.70D-01
 TightC=F SS=  1.41D+00  RLast= 4.09D-01 DXNew= 4.5932D+00 1.2275D+00
 Trust test= 9.70D-01 RLast= 4.09D-01 DXMaxT set to 2.73D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00141   0.00230   0.00230   0.00230   0.00390
     Eigenvalues ---    0.00718   0.00766   0.00886   0.01135   0.01244
     Eigenvalues ---    0.01441   0.01450   0.01463   0.01616   0.01677
     Eigenvalues ---    0.01846   0.01854   0.01863   0.01903   0.01930
     Eigenvalues ---    0.01973   0.02088   0.02129   0.02139   0.02243
     Eigenvalues ---    0.02276   0.02283   0.02498   0.02854   0.03842
     Eigenvalues ---    0.04018   0.04067   0.04266   0.04555   0.05147
     Eigenvalues ---    0.05306   0.05336   0.05342   0.05362   0.05382
     Eigenvalues ---    0.05398   0.05564   0.05567   0.05572   0.07479
     Eigenvalues ---    0.08375   0.09388   0.09463   0.09476   0.09847
     Eigenvalues ---    0.11430   0.11781   0.11979   0.12841   0.12881
     Eigenvalues ---    0.13048   0.13926   0.15982   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16007   0.16021   0.16031
     Eigenvalues ---    0.16272   0.16636   0.17514   0.21560   0.22178
     Eigenvalues ---    0.22597   0.22748   0.22786   0.23231   0.23444
     Eigenvalues ---    0.23575   0.23922   0.24239   0.24809   0.24870
     Eigenvalues ---    0.24904   0.27386   0.27433   0.28014   0.31807
     Eigenvalues ---    0.32006   0.32159   0.33711   0.33718   0.33763
     Eigenvalues ---    0.33784   0.33843   0.33909   0.34021   0.34022
     Eigenvalues ---    0.34089   0.34108   0.34117   0.34206   0.34237
     Eigenvalues ---    0.34256   0.34400   0.35717   0.36005   0.36195
     Eigenvalues ---    0.36319   0.36348   0.36368   0.39308   0.39429
     Eigenvalues ---    0.40295   0.42719   0.42860   0.43059   0.45292
     Eigenvalues ---    0.45415   0.45448   0.45532   0.45577   0.45704
     Eigenvalues ---    0.47877   0.49445   0.49622   0.49858   0.53258
     Eigenvalues ---    0.54298   0.54705   0.549571000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-3.40421008D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.02228    0.76513    0.00000    0.00000    0.21260
 Iteration  1 RMS(Cart)=  0.18986091 RMS(Int)=  0.04012824
 Iteration  2 RMS(Cart)=  0.08967597 RMS(Int)=  0.00865530
 Iteration  3 RMS(Cart)=  0.00876624 RMS(Int)=  0.00172230
 Iteration  4 RMS(Cart)=  0.00023063 RMS(Int)=  0.00171015
 New curvilinear step failed, DQL= 1.19D-04 SP=-3.35D-03.
 ITry= 1 IFail=1 DXMaxC= 1.48D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18343716 RMS(Int)=  0.03246602
 Iteration  2 RMS(Cart)=  0.06745970 RMS(Int)=  0.00389385
 Iteration  3 RMS(Cart)=  0.00459880 RMS(Int)=  0.00133289
 Iteration  4 RMS(Cart)=  0.00004444 RMS(Int)=  0.00133238
 New curvilinear step failed, DQL= 1.55D-04 SP=-6.65D-04.
 ITry= 2 IFail=1 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17588807 RMS(Int)=  0.02524848
 Iteration  2 RMS(Cart)=  0.04620557 RMS(Int)=  0.00184907
 Iteration  3 RMS(Cart)=  0.00190283 RMS(Int)=  0.00099672
 New curvilinear step failed, DQL= 1.09D-04 SP=-2.22D-02.
 ITry= 3 IFail=1 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16558786 RMS(Int)=  0.01860342
 Iteration  2 RMS(Cart)=  0.02860159 RMS(Int)=  0.00100829
 Iteration  3 RMS(Cart)=  0.00085958 RMS(Int)=  0.00070434
 New curvilinear step failed, DQL= 8.67D-05 SP=-8.18D-03.
 ITry= 4 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14543797 RMS(Int)=  0.01232367
 Iteration  2 RMS(Cart)=  0.01846584 RMS(Int)=  0.00053990
 Iteration  3 RMS(Cart)=  0.00036128 RMS(Int)=  0.00045728
 New curvilinear step failed, DQL= 9.13D-05 SP=-3.54D-03.
 ITry= 5 IFail=1 DXMaxC= 8.96D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12049849 RMS(Int)=  0.00699578
 Iteration  2 RMS(Cart)=  0.01125561 RMS(Int)=  0.00027117
 Iteration  3 RMS(Cart)=  0.00009890 RMS(Int)=  0.00026196
 New curvilinear step failed, DQL= 9.68D-05 SP=-6.59D-04.
 ITry= 6 IFail=1 DXMaxC= 7.42D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09430967 RMS(Int)=  0.00398587
 Iteration  2 RMS(Cart)=  0.00612576 RMS(Int)=  0.00014515
 Iteration  3 RMS(Cart)=  0.00001782 RMS(Int)=  0.00014487
 New curvilinear step failed, DQL= 8.09D-05 SP=-4.65D-05.
 ITry= 7 IFail=1 DXMaxC= 5.83D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06636438 RMS(Int)=  0.00200616
 Iteration  2 RMS(Cart)=  0.00302308 RMS(Int)=  0.00015186
 Iteration  3 RMS(Cart)=  0.00000707 RMS(Int)=  0.00015181
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015181
 ITry= 8 IFail=0 DXMaxC= 4.19D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00010   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00426  -0.00035   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81251  -0.00004   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00014   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95293   0.00040   0.00000   0.00000   0.00000   7.95293
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00036   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824   0.00010   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00017   0.00000   0.00000   0.00000   4.60240
    R1        2.93718   0.00016  -0.00037   0.00312   0.00064   2.93782
    R2        2.06956  -0.00006  -0.00028   0.00074   0.00003   2.06959
    R3        2.07200  -0.00008   0.00031  -0.00225  -0.00048   2.07152
    R4        2.07277   0.00010   0.00007   0.00014   0.00010   2.07288
    R5        2.84009  -0.00012   0.00026   0.00025   0.00025   2.84034
    R6        2.07037  -0.00005   0.00009  -0.00045  -0.00005   2.07032
    R7        2.07522   0.00003  -0.00010   0.00045   0.00004   2.07526
    R8        2.61712  -0.00067   0.00040  -0.00423  -0.00098   2.61613
    R9        2.65307   0.00053   0.00012   0.00072   0.00037   2.65344
   R10        2.66286  -0.00010  -0.00013   0.00210   0.00041   2.66327
   R11        2.03712  -0.00003   0.00013  -0.00094  -0.00015   2.03696
   R12        2.57570  -0.00005   0.00044  -0.00251  -0.00029   2.57541
   R13        1.91797  -0.00005  -0.00009   0.00070   0.00012   1.91809
   R14        2.54782   0.00044  -0.00048   0.00540   0.00111   2.54893
   R15        2.03557   0.00001   0.00006  -0.00063  -0.00013   2.03543
   R16        3.71813   0.00005   0.00504  -0.03781  -0.00642   3.71171
   R17        2.93470   0.00012  -0.00009   0.00043   0.00010   2.93480
   R18        2.07205  -0.00005   0.00028  -0.00227  -0.00052   2.07154
   R19        2.06923   0.00007   0.00014   0.00066   0.00032   2.06956
   R20        2.07196   0.00003  -0.00033   0.00061  -0.00006   2.07190
   R21        2.84565   0.00001   0.00002   0.00130   0.00042   2.84607
   R22        2.07199   0.00000  -0.00005   0.00144   0.00039   2.07238
   R23        2.07483  -0.00004   0.00001  -0.00059  -0.00016   2.07467
   R24        2.61910  -0.00049   0.00064  -0.00388  -0.00067   2.61843
   R25        2.64903   0.00059  -0.00086   0.00572   0.00099   2.65003
   R26        2.66680  -0.00082   0.00094  -0.00866  -0.00177   2.66503
   R27        2.03735   0.00008  -0.00013   0.00068   0.00007   2.03742
   R28        2.58242  -0.00007   0.00037  -0.00381  -0.00063   2.58179
   R29        1.91800  -0.00004  -0.00009   0.00064   0.00010   1.91810
   R30        2.54492   0.00040  -0.00111   0.00989   0.00181   2.54673
   R31        2.03707  -0.00005   0.00006  -0.00039  -0.00006   2.03701
   R32        3.76247  -0.00057   0.00568  -0.05037  -0.00949   3.75298
   R33        2.91608  -0.00017   0.00032  -0.00237  -0.00045   2.91563
   R34        2.07313   0.00003  -0.00027   0.00063  -0.00001   2.07312
   R35        2.07273   0.00007  -0.00001   0.00055   0.00016   2.07289
   R36        2.06817  -0.00006   0.00012  -0.00051  -0.00008   2.06808
   R37        2.84508   0.00014  -0.00018   0.00100   0.00016   2.84524
   R38        2.07808   0.00003   0.00002  -0.00001   0.00001   2.07809
   R39        2.07819   0.00002  -0.00002   0.00060   0.00016   2.07835
   R40        2.62167   0.00014  -0.00042   0.00202   0.00030   2.62197
   R41        2.65379   0.00006   0.00044  -0.00196  -0.00017   2.65362
   R42        2.65869   0.00084  -0.00135   0.00958   0.00159   2.66028
   R43        2.03552   0.00003  -0.00003   0.00011   0.00000   2.03552
   R44        2.57943  -0.00045   0.00059  -0.00490  -0.00094   2.57850
   R45        1.91823   0.00000  -0.00009   0.00062   0.00009   1.91832
   R46        2.55053  -0.00009   0.00018  -0.00013   0.00013   2.55066
   R47        2.03850   0.00005  -0.00004   0.00073   0.00018   2.03867
   R48        3.73926  -0.00025   0.00670  -0.07174  -0.01475   3.72451
   R49        1.84721   0.00001  -0.00024   0.00182   0.00031   1.84752
   R50        1.84531   0.00142   0.00120  -0.00551  -0.00045   1.84486
   R51        3.80871   0.00315  -0.00535   0.02345   0.00168   3.81039
    A1        1.91525   0.00005   0.00024  -0.00086  -0.00009   1.91516
    A2        1.93978  -0.00007  -0.00021   0.00031  -0.00008   1.93970
    A3        1.95089  -0.00001   0.00017  -0.00259  -0.00063   1.95025
    A4        1.88544   0.00002   0.00014  -0.00053   0.00001   1.88545
    A5        1.88048  -0.00004   0.00016   0.00024   0.00018   1.88066
    A6        1.88983   0.00004  -0.00050   0.00353   0.00065   1.89048
    A7        1.96198  -0.00040   0.00124  -0.00542  -0.00064   1.96134
    A8        1.91077  -0.00001  -0.00014  -0.00140  -0.00054   1.91023
    A9        1.91350   0.00021  -0.00032   0.00194   0.00039   1.91389
   A10        1.89647   0.00019  -0.00146   0.01267   0.00240   1.89888
   A11        1.92058   0.00009   0.00032  -0.00504  -0.00112   1.91946
   A12        1.85751  -0.00006   0.00030  -0.00249  -0.00048   1.85703
   A13        2.29731   0.00017  -0.00132   0.01029   0.00162   2.29893
   A14        2.15594  -0.00016   0.00141  -0.00880  -0.00112   2.15482
   A15        1.82745  -0.00002  -0.00005  -0.00127  -0.00039   1.82706
   A16        1.90997   0.00028  -0.00022   0.00416   0.00098   1.91095
   A17        2.23615  -0.00008   0.00000   0.00080   0.00020   2.23634
   A18        2.13690  -0.00019   0.00003  -0.00332  -0.00101   2.13589
   A19        1.91465  -0.00005  -0.00001   0.00099   0.00026   1.91491
   A20        2.18123  -0.00001  -0.00008  -0.00037  -0.00017   2.18106
   A21        2.18717   0.00006   0.00005  -0.00034  -0.00004   2.18713
   A22        1.90639  -0.00014  -0.00018   0.00114   0.00008   1.90647
   A23        2.17561   0.00018   0.00006   0.00104   0.00042   2.17603
   A24        2.20115  -0.00004   0.00007  -0.00205  -0.00049   2.20066
   A25        1.86616  -0.00007   0.00045  -0.00513  -0.00098   1.86519
   A26        2.14822   0.00014  -0.00095   0.00775   0.00123   2.14945
   A27        2.25753  -0.00011  -0.00002   0.00260   0.00100   2.25853
   A28        1.94059  -0.00001  -0.00038   0.00338   0.00068   1.94126
   A29        1.91506   0.00012   0.00002   0.00002   0.00002   1.91507
   A30        1.94735  -0.00003   0.00015  -0.00221  -0.00058   1.94677
   A31        1.88478  -0.00005   0.00019  -0.00459  -0.00110   1.88368
   A32        1.88972   0.00005  -0.00043   0.00561   0.00127   1.89098
   A33        1.88435  -0.00007   0.00046  -0.00242  -0.00032   1.88404
   A34        1.97138  -0.00015   0.00072  -0.01013  -0.00230   1.96907
   A35        1.90423  -0.00006   0.00049  -0.00299  -0.00050   1.90373
   A36        1.91374   0.00012  -0.00049   0.00333   0.00060   1.91434
   A37        1.90077   0.00007  -0.00065   0.01152   0.00281   1.90359
   A38        1.91423   0.00008  -0.00016   0.00072   0.00005   1.91428
   A39        1.85584  -0.00005   0.00004  -0.00194  -0.00055   1.85529
   A40        2.29367  -0.00040   0.00003   0.00018  -0.00016   2.29351
   A41        2.16136   0.00065  -0.00012   0.00138   0.00055   2.16191
   A42        1.82723  -0.00025   0.00008  -0.00080  -0.00019   1.82704
   A43        1.91081   0.00042  -0.00057   0.00372   0.00058   1.91139
   A44        2.23728  -0.00042   0.00152  -0.00978  -0.00141   2.23588
   A45        2.13481  -0.00001  -0.00092   0.00481   0.00052   2.13532
   A46        1.91507   0.00001   0.00022  -0.00058   0.00005   1.91512
   A47        2.18140  -0.00004  -0.00010  -0.00022  -0.00016   2.18124
   A48        2.18671   0.00002  -0.00015   0.00082   0.00011   2.18682
   A49        1.90668  -0.00030   0.00005  -0.00181  -0.00063   1.90606
   A50        2.17063   0.00048  -0.00089   0.00952   0.00208   2.17271
   A51        2.20575  -0.00018   0.00069  -0.00757  -0.00145   2.20430
   A52        1.86496   0.00012   0.00020  -0.00050   0.00018   1.86514
   A53        2.09988   0.00047  -0.00249   0.01189   0.00086   2.10074
   A54        2.31834  -0.00058   0.00152  -0.01131  -0.00106   2.31728
   A55        1.94700   0.00004  -0.00013   0.00167   0.00035   1.94734
   A56        1.94632   0.00004  -0.00023   0.00184   0.00034   1.94666
   A57        1.91611   0.00000  -0.00003  -0.00103  -0.00029   1.91582
   A58        1.89782  -0.00005  -0.00008   0.00056   0.00004   1.89785
   A59        1.87582  -0.00002   0.00038  -0.00250  -0.00038   1.87543
   A60        1.87814  -0.00002   0.00012  -0.00078  -0.00008   1.87806
   A61        1.97556   0.00048  -0.00069   0.00636   0.00136   1.97692
   A62        1.90827  -0.00015   0.00004   0.00165   0.00046   1.90873
   A63        1.90881  -0.00007   0.00013  -0.00205  -0.00051   1.90830
   A64        1.90548  -0.00013   0.00016  -0.00193  -0.00045   1.90503
   A65        1.90655  -0.00022   0.00027  -0.00300  -0.00067   1.90588
   A66        1.85533   0.00006   0.00014  -0.00153  -0.00030   1.85503
   A67        2.30987   0.00051  -0.00041   0.00402   0.00095   2.31082
   A68        2.14543  -0.00056   0.00032  -0.00396  -0.00104   2.14439
   A69        1.82788   0.00005   0.00010  -0.00006   0.00008   1.82796
   A70        1.91050  -0.00030   0.00005  -0.00180  -0.00054   1.90997
   A71        2.24265   0.00026   0.00024   0.00077   0.00050   2.24315
   A72        2.13001   0.00005  -0.00028   0.00078  -0.00002   2.12999
   A73        1.91284   0.00016  -0.00023   0.00216   0.00044   1.91328
   A74        2.18385   0.00001  -0.00021   0.00209   0.00040   2.18425
   A75        2.18649  -0.00017   0.00044  -0.00425  -0.00084   2.18565
   A76        1.90670   0.00016  -0.00065   0.00290   0.00024   1.90695
   A77        2.16631   0.00001   0.00009   0.00177   0.00061   2.16692
   A78        2.21017  -0.00017   0.00056  -0.00466  -0.00085   2.20932
   A79        1.86681  -0.00007   0.00074  -0.00347  -0.00029   1.86652
   A80        2.22202   0.00057   0.00150   0.00568   0.00354   2.22556
   A81        2.19413  -0.00050  -0.00251  -0.00179  -0.00322   2.19092
   A82        1.95352  -0.00021   0.00154  -0.00569  -0.00020   1.95333
   A83        2.23015  -0.00076  -0.00201   0.02898   0.00665   2.23680
   A84        2.09652   0.00100  -0.00089  -0.01363  -0.00501   2.09152
   A85        2.12675   0.00055  -0.00104   0.07631   0.02174   2.14849
   A86        1.74922  -0.00016   0.00114  -0.03028  -0.00776   1.74146
   A87        1.78875  -0.00163   0.00512  -0.09404  -0.02330   1.76545
   A88        1.77713  -0.00090   0.00546  -0.07047  -0.01610   1.76104
   A89        1.63074  -0.00040   0.00383  -0.08635  -0.02287   1.60787
   A90        2.44511   0.00296  -0.01368   0.24874   0.06104   2.50615
    D1        3.13233   0.00000  -0.00176   0.01817   0.00371   3.13604
    D2        1.02287   0.00004  -0.00063   0.00667   0.00146   1.02433
    D3       -1.00875  -0.00001  -0.00072   0.00937   0.00212  -1.00663
    D4        1.04801  -0.00001  -0.00196   0.01919   0.00381   1.05182
    D5       -1.06145   0.00002  -0.00082   0.00768   0.00156  -1.05990
    D6       -3.09307  -0.00002  -0.00092   0.01038   0.00222  -3.09086
    D7       -1.06569  -0.00001  -0.00129   0.01625   0.00347  -1.06221
    D8        3.10804   0.00002  -0.00016   0.00475   0.00122   3.10926
    D9        1.07642  -0.00002  -0.00025   0.00744   0.00188   1.07830
   D10       -1.60930   0.00012  -0.00054   0.08836   0.02608  -1.58322
   D11        1.44443  -0.00003   0.00034   0.09205   0.02802   1.47244
   D12        0.50835  -0.00002  -0.00092   0.09181   0.02664   0.53499
   D13       -2.72111  -0.00017  -0.00005   0.09550   0.02858  -2.69252
   D14        2.53577   0.00006  -0.00122   0.09327   0.02682   2.56259
   D15       -0.69369  -0.00008  -0.00035   0.09696   0.02876  -0.66493
   D16        3.05107  -0.00001   0.00060  -0.00357  -0.00063   3.05045
   D17       -0.11033   0.00024  -0.00789   0.09047   0.01922  -0.09111
   D18       -0.01482   0.00012  -0.00023  -0.00633  -0.00225  -0.01707
   D19        3.10696   0.00037  -0.00872   0.08771   0.01760   3.12456
   D20       -3.06614   0.00003  -0.00048   0.00123   0.00000  -3.06614
   D21        0.09253  -0.00003   0.00105  -0.01603  -0.00373   0.08880
   D22        0.00759  -0.00007   0.00011   0.00472   0.00160   0.00919
   D23       -3.11693  -0.00013   0.00164  -0.01254  -0.00213  -3.11906
   D24        0.01691  -0.00013   0.00028   0.00569   0.00210   0.01901
   D25       -2.97743   0.00013   0.00211  -0.02820  -0.00632  -2.98375
   D26       -3.10622  -0.00037   0.00819  -0.08201  -0.01640  -3.12261
   D27        0.18263  -0.00011   0.01001  -0.11590  -0.02481   0.15781
   D28        0.00277  -0.00001   0.00007  -0.00132  -0.00034   0.00243
   D29        3.13556   0.00004  -0.00268   0.01476   0.00163   3.13718
   D30        3.12722   0.00005  -0.00147   0.01601   0.00340   3.13062
   D31       -0.02318   0.00010  -0.00421   0.03210   0.00537  -0.01781
   D32       -0.01187   0.00009  -0.00021  -0.00258  -0.00105  -0.01292
   D33        2.97008  -0.00016  -0.00200   0.03467   0.00809   2.97817
   D34        3.13870   0.00004   0.00259  -0.01899  -0.00306   3.13564
   D35       -0.16254  -0.00021   0.00080   0.01827   0.00607  -0.15647
   D36        1.06416  -0.00026  -0.01798   0.09852   0.01138   1.07555
   D37        3.00017  -0.00128  -0.01155   0.02081  -0.00542   2.99475
   D38       -0.71805   0.00114  -0.02421   0.24160   0.04830  -0.66975
   D39       -1.89491   0.00005  -0.01592   0.05703   0.00111  -1.89380
   D40        0.04110  -0.00097  -0.00950  -0.02068  -0.01570   0.02540
   D41        2.60607   0.00145  -0.02216   0.20011   0.03802   2.64409
   D42       -1.05293   0.00004  -0.00097   0.00059  -0.00071  -1.05364
   D43        1.06362  -0.00002  -0.00096   0.00643   0.00099   1.06461
   D44        3.08964  -0.00004  -0.00091   0.00427   0.00039   3.09003
   D45       -3.13682   0.00003  -0.00099   0.00416   0.00023  -3.13659
   D46       -1.02026  -0.00002  -0.00098   0.00999   0.00192  -1.01834
   D47        1.00576  -0.00004  -0.00093   0.00783   0.00132   1.00708
   D48        1.05874   0.00007  -0.00168   0.00858   0.00098   1.05972
   D49       -3.10789   0.00002  -0.00167   0.01442   0.00268  -3.10522
   D50       -1.08188  -0.00001  -0.00162   0.01226   0.00208  -1.07980
   D51        1.30148  -0.00022   0.01076  -0.30212  -0.08000   1.22147
   D52       -1.78624  -0.00025   0.01085  -0.32412  -0.08656  -1.87280
   D53       -0.81703  -0.00009   0.01010  -0.29976  -0.07983  -0.89686
   D54        2.37844  -0.00012   0.01019  -0.32176  -0.08639   2.29205
   D55       -2.84136  -0.00012   0.01052  -0.30434  -0.08079  -2.92216
   D56        0.35411  -0.00015   0.01061  -0.32635  -0.08735   0.26676
   D57       -3.09066  -0.00015   0.00034  -0.01412  -0.00390  -3.09455
   D58        0.02560  -0.00027   0.00574  -0.07002  -0.01521   0.01039
   D59        0.00468  -0.00010   0.00027   0.00482   0.00175   0.00643
   D60        3.12093  -0.00022   0.00567  -0.05108  -0.00956   3.11137
   D61        3.09860   0.00012   0.00073   0.00715   0.00289   3.10149
   D62       -0.04744  -0.00004   0.00038   0.00914   0.00317  -0.04427
   D63       -0.00123   0.00011   0.00080  -0.00992  -0.00219  -0.00342
   D64        3.13592  -0.00005   0.00045  -0.00793  -0.00191   3.13401
   D65       -0.00650   0.00005  -0.00125   0.00196  -0.00071  -0.00720
   D66        3.13672  -0.00015   0.00488  -0.04347  -0.00774   3.12897
   D67       -3.12452   0.00017  -0.00625   0.05420   0.00986  -3.11466
   D68        0.01869  -0.00004  -0.00011   0.00877   0.00283   0.02152
   D69       -0.00283  -0.00008  -0.00164   0.01163   0.00184  -0.00099
   D70       -3.12882  -0.00021   0.00065   0.00286   0.00163  -3.12719
   D71       -3.13996   0.00009  -0.00128   0.00963   0.00157  -3.13840
   D72        0.01723  -0.00004   0.00100   0.00086   0.00136   0.01859
   D73        0.00563   0.00001   0.00175  -0.00824  -0.00069   0.00493
   D74       -3.13787   0.00026  -0.00638   0.04526   0.00758  -3.13029
   D75        3.13123   0.00015  -0.00066   0.00094  -0.00044   3.13078
   D76       -0.01228   0.00040  -0.00879   0.05445   0.00783  -0.00445
   D77       -0.61609   0.00013   0.02123  -0.13485  -0.01948  -0.63557
   D78       -2.53756   0.00076   0.01686  -0.07901  -0.00723  -2.54479
   D79        1.25136  -0.00195   0.02746  -0.28649  -0.05804   1.19331
   D80        2.52762  -0.00014   0.02984  -0.19416  -0.02866   2.49896
   D81        0.60615   0.00048   0.02547  -0.13832  -0.01640   0.58975
   D82       -1.88812  -0.00223   0.03608  -0.34580  -0.06722  -1.95534
   D83       -1.06984   0.00002  -0.00033  -0.00056  -0.00049  -1.07033
   D84        3.08509  -0.00003  -0.00010  -0.00361  -0.00117   3.08391
   D85        1.06018   0.00002  -0.00037  -0.00156  -0.00079   1.05939
   D86        1.05599   0.00002  -0.00069   0.00265   0.00004   1.05603
   D87       -1.07227  -0.00003  -0.00046  -0.00040  -0.00064  -1.07291
   D88       -3.09718   0.00001  -0.00073   0.00165  -0.00026  -3.09743
   D89        3.13590   0.00002  -0.00070   0.00217  -0.00004   3.13586
   D90        1.00765  -0.00003  -0.00047  -0.00088  -0.00072   1.00692
   D91       -1.01726   0.00002  -0.00074   0.00118  -0.00034  -1.01760
   D92        0.07491   0.00013  -0.00010   0.01176   0.00347   0.07837
   D93       -3.06294  -0.00004  -0.00057   0.01440   0.00380  -3.05913
   D94        2.20472   0.00017  -0.00040   0.01680   0.00466   2.20938
   D95       -0.93312   0.00000  -0.00087   0.01944   0.00499  -0.92813
   D96       -2.05638   0.00005   0.00002   0.01224   0.00368  -2.05270
   D97        1.08897  -0.00012  -0.00046   0.01487   0.00401   1.09298
   D98        3.13666   0.00042   0.00232  -0.02255  -0.00440   3.13226
   D99        0.00144   0.00001  -0.00323   0.02017   0.00281   0.00425
   D100      -0.00819   0.00056   0.00274  -0.02484  -0.00470  -0.01288
   D101       3.13978   0.00016  -0.00282   0.01787   0.00252  -3.14089
   D102      -3.13920  -0.00028  -0.00082   0.01011   0.00219  -3.13701
   D103      -0.00199  -0.00005  -0.00093   0.01108   0.00237   0.00038
   D104       0.00526  -0.00041  -0.00118   0.01211   0.00244   0.00770
   D105      -3.14072  -0.00018  -0.00130   0.01308   0.00263  -3.13809
   D106       0.00826  -0.00052  -0.00334   0.02889   0.00531   0.01357
   D107      -3.11175  -0.00053   0.00143   0.00799   0.00370  -3.10805
   D108      -3.13922  -0.00014   0.00179  -0.01055  -0.00134  -3.14056
   D109       0.02396  -0.00015   0.00656  -0.03145  -0.00296   0.02100
   D110      -0.00028   0.00011  -0.00089   0.00563   0.00081   0.00053
   D111      -3.14062   0.00019   0.00034  -0.00009   0.00030  -3.14032
   D112      -3.13748  -0.00013  -0.00076   0.00463   0.00062  -3.13686
   D113       0.00537  -0.00005   0.00046  -0.00108   0.00012   0.00548
   D114      -0.00481   0.00024   0.00255  -0.02085  -0.00370  -0.00851
   D115       3.11564   0.00027  -0.00188  -0.00026  -0.00202   3.11362
   D116       3.13549   0.00016   0.00129  -0.01495  -0.00317   3.13232
   D117      -0.02725   0.00019  -0.00314   0.00564  -0.00149  -0.02874
   D118      -1.31610  -0.00004  -0.00576  -0.01125  -0.00896  -1.32506
   D119       0.88036   0.00015  -0.00431   0.03365   0.00576   0.88613
   D120       2.80414   0.00022  -0.00362  -0.04280  -0.01651   2.78763
   D121       1.85092  -0.00006  -0.00031  -0.03588  -0.01092   1.84001
   D122      -2.23579   0.00013   0.00113   0.00903   0.00381  -2.23199
   D123      -0.31202   0.00020   0.00183  -0.06743  -0.01846  -0.33048
   D124      -0.96964   0.00071  -0.01833   0.47131   0.12272  -0.84692
   D125      -3.12857   0.00062  -0.02107   0.43849   0.11127  -3.01730
   D126       1.18135   0.00095  -0.02199   0.52713   0.13570   1.31705
   D127       2.26206   0.00022  -0.00027   0.32656   0.09735   2.35941
   D128       0.10313   0.00013  -0.00302   0.29374   0.08590   0.18903
   D129      -1.87014   0.00046  -0.00393   0.38238   0.11033  -1.75981
         Item               Value     Threshold  Converged?
 Maximum Force            0.003146     0.000015     NO 
 RMS     Force            0.000453     0.000010     NO 
 Maximum Displacement     0.419482     0.000060     NO 
 RMS     Displacement     0.066562     0.000040     NO 
 Predicted change in Energy=-9.864486D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648139    3.075850
      2          6           0       -3.120335   -3.319652    1.698784
      3          6           0       -1.901857   -2.764798    1.015716
      4          6           0       -1.741653   -1.716456    0.125842
      5          7           0       -0.597240   -3.215804    1.272965
      6          6           0        0.296574   -2.459647    0.575345
      7          7           0       -0.369463   -1.523396   -0.131188
      8          6           0       -2.046020    4.208509    2.700644
      9          6           0       -1.936019    4.550250    1.189679
     10          6           0       -0.987849    3.641298    0.452765
     11          6           0       -1.080087    2.300778    0.114503
     12          7           0        0.277073    4.037209   -0.005235
     13          6           0        0.910243    2.975269   -0.586572
     14          7           0        0.108226    1.893879   -0.526761
     15          6           0        5.226601    0.279532    2.435484
     16          6           0        5.554386   -0.144450    0.988663
     17          6           0        4.336166   -0.255110    0.110805
     18          6           0        2.995528    0.026455    0.331086
     19          7           0        4.390796   -0.718922   -1.213495
     20          6           0        3.139160   -0.702971   -1.756601
     21          7           0        2.261509   -0.245008   -0.839089
     22          1           0       -4.281914   -3.079321    3.531500
     23          1           0       -3.544559   -1.569377    2.965330
     24          1           0       -2.549261   -2.803189    3.770158
     25          1           0       -3.988750   -3.170339    1.047763
     26          1           0       -3.014885   -4.404729    1.831047
     27          1           0       -2.505593   -1.108388   -0.330828
     28          1           0       -0.360038   -3.995613    1.877839
     29          1           0        1.364803   -2.595509    0.599538
     30          1           0       -2.413695    3.186761    2.850719
     31          1           0       -2.749484    4.894380    3.184481
     32          1           0       -1.078151    4.304779    3.206667
     33          1           0       -2.930160    4.477500    0.732463
     34          1           0       -1.616882    5.593735    1.068837
     35          1           0       -1.890092    1.618122    0.315239
     36          1           0        0.660068    4.973301    0.080221
     37          1           0        1.901863    3.011778   -1.007654
     38          1           0        4.753990    1.269005    2.468634
     39          1           0        4.564456   -0.443906    2.926857
     40          1           0        6.148523    0.336269    3.022437
     41          1           0        6.078517   -1.111098    1.001887
     42          1           0        6.254149    0.579778    0.546605
     43          1           0        2.527627    0.405986    1.223990
     44          1           0        5.233899   -1.016735   -1.694095
     45          1           0        2.912230   -1.013725   -2.764463
     46          8           0       -1.081393    0.228465   -2.556043
     47          1           0       -1.465962   -0.460565   -3.133253
     48          1           0       -1.424316    1.116904   -2.770896
     49         27           0        0.329900    0.015318   -1.131762
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554628   0.000000
     3  C    2.540692   1.503042   0.000000
     4  C    3.502650   2.635365   1.384399   0.000000
     5  N    3.367464   2.560882   1.404140   2.207627   0.000000
     6  C    4.453784   3.698242   2.262773   2.215571   1.362847
     7  N    4.542995   3.760669   2.281381   1.409341   2.210831
     8  C    6.996080   7.670143   7.175428   6.467415   7.697900
     9  C    7.581008   7.974782   7.317195   6.359334   7.881045
    10  C    7.223580   7.386128   6.495412   5.420390   6.917019
    11  C    6.210500   6.185612   5.210331   4.071360   5.657549
    12  N    8.221430   8.280669   7.215080   6.098943   7.416497
    13  C    7.967329   7.816294   6.589658   5.436209   6.637754
    14  N    6.767999   6.523616   5.303106   4.108828   5.463109
    15  C    9.117418   9.119660   7.880266   7.607561   6.891005
    16  C    9.514369   9.264824   7.903323   7.513179   6.881610
    17  C    8.609425   8.216599   6.784565   6.251051   5.869823
    18  C    7.442323   7.104281   5.678396   5.051806   4.930249
    19  N    9.086858   8.465356   6.982297   6.355771   6.107160
    20  C    8.348086   7.613671   6.111360   5.328515   5.427088
    21  N    7.278452   6.697647   5.207999   4.372820   4.632370
    22  H    1.095179   2.183088   3.477466   4.461932   4.323937
    23  H    1.096200   2.201719   2.815758   3.366718   3.776442
    24  H    1.096920   2.209852   2.829762   3.887705   3.196343
    25  H    2.179749   1.095568   2.126174   2.830753   3.399283
    26  H    2.184386   1.098183   2.143122   3.428652   2.751365
    27  H    3.840345   3.063809   2.218417   1.077914   3.264225
    28  H    3.520866   2.847494   2.152990   3.189500   1.015007
    29  H    5.356115   4.674311   3.297412   3.263003   2.165152
    30  H    5.919344   6.645277   6.249021   5.649614   6.839712
    31  H    7.569958   8.355546   8.005312   7.353513   8.605879
    32  H    7.326532   8.035931   7.446991   6.796102   7.780081
    33  H    7.514809   7.859105   7.320418   6.336059   8.057394
    34  H    8.664873   9.061219   8.363558   7.371819   8.870701
    35  H    5.296634   5.273454   4.438558   3.343250   5.094659
    36  H    9.133251   9.256580   8.204680   7.107967   8.370479
    37  H    8.755123   8.522575   7.206326   6.075872   7.087279
    38  H    9.052234   9.146226   7.917249   7.522967   7.083700
    39  H    8.249972   8.296631   7.131073   7.016557   6.087847
    40  H    9.989116  10.051345   8.857322   8.652099   7.821968
    41  H    9.808512   9.485897   8.149925   7.892336   7.004927
    42  H   10.474464  10.218318   8.827609   8.329620   7.866103
    43  H    6.907012   6.782719   5.451383   4.892590   4.783781
    44  H    9.984266   9.306357   7.830569   7.242935   6.902284
    45  H    8.742177   7.850460   6.366431   5.523253   5.785011
    46  O    6.730231   5.903387   4.731833   3.378043   5.172881
    47  H    6.856974   5.853197   4.765861   3.503565   5.268850
    48  H    7.225036   6.522082   5.443719   4.064446   5.984081
    49  Co   6.212292   5.571188   4.161903   2.978580   4.133092
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348837   0.000000
     8  C    7.380309   6.609452   0.000000
     9  C    7.382448   6.409989   1.553030   0.000000
    10  C    6.235888   5.234258   2.548414   1.506075   0.000000
    11  C    4.976868   3.897391   3.355680   2.636047   1.385613
    12  N    6.522775   5.599482   3.570418   2.566867   1.402333
    13  C    5.591507   4.699256   4.589789   3.706324   2.264193
    14  N    4.494809   3.473102   4.518233   3.765820   2.283489
    15  C    5.938720   6.415161   8.270320   8.431737   7.338395
    16  C    5.759823   6.184460   8.924422   8.842329   7.577593
    17  C    4.625374   4.879554   8.207525   7.974695   6.606366
    18  C    3.677597   3.733483   6.965744   6.747003   5.380445
    19  N    4.795073   4.947588   9.001815   8.577179   7.121640
    20  C    4.074822   3.952910   8.418774   7.876187   6.386405
    21  N    3.281192   3.009553   7.135708   6.688021   5.227866
    22  H    5.485016   5.580633   7.668247   8.318515   8.092971
    23  H    4.610739   4.435287   5.974918   6.571923   6.324625
    24  H    4.292275   4.648644   7.110627   7.817160   7.414480
    25  H    4.369470   4.147480   7.807280   7.990078   7.467116
    26  H    4.040531   4.376152   8.711072   9.042508   8.411129
    27  H    3.240246   2.185209   6.137623   5.886980   5.047482
    28  H    2.118212   3.185614   8.415887   8.717169   7.794061
    29  H    1.077106   2.165887   7.895760   7.893387   6.667404
    30  H    6.663694   5.937696   1.096210   2.201438   2.826628
    31  H    8.376621   7.605657   1.095162   2.181602   3.483654
    32  H    7.387232   6.753602   1.096402   2.205547   2.834138
    33  H    7.652484   6.581323   2.174350   1.096657   2.133082
    34  H    8.292275   7.324593   2.183073   1.097868   2.141784
    35  H    4.634368   3.518628   3.524851   3.060086   2.219503
    36  H    7.458284   6.581162   3.843753   2.854739   2.151430
    37  H    5.917714   5.147321   5.547019   4.682361   3.298417
    38  H    6.111952   6.387985   7.411791   7.560325   6.531479
    39  H    5.273295   5.904277   8.086689   8.379472   7.323805
    40  H    6.931862   7.475817   9.069086   9.299271   8.273707
    41  H    5.952427   6.559748   9.858605   9.814220   8.533483
    42  H    6.688171   6.982476   9.311304   9.124529   7.863094
    43  H    3.689199   3.735257   6.128453   6.090996   4.839484
    44  H    5.622235   5.839268   9.980688   9.524452   8.063277
    45  H    4.481815   4.238327   9.040098   8.372489   6.872439
    46  O    4.350900   3.075026   6.663634   5.782615   4.550725
    47  H    4.566898   3.368132   7.494736   6.634527   5.469313
    48  H    5.191387   3.879685   6.315243   5.266484   4.117652
    49  Co   3.006788   1.964153   6.157530   5.575758   4.170721
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207128   0.000000
    13  C    2.215369   1.366226   0.000000
    14  N    1.410274   2.212320   1.347669   0.000000
    15  C    7.017600   6.676457   5.918680   6.130154   0.000000
    16  C    7.124573   6.806184   5.812236   6.009323   1.542885
    17  C    5.989021   5.908782   4.760109   4.785408   2.546144
    18  C    4.672268   4.856877   3.726394   3.543965   3.077374
    19  N    6.388484   6.403389   5.114131   5.063472   3.874343
    20  C    5.506867   5.807592   4.457184   4.176446   4.785008
    21  N    4.307740   4.792773   3.501409   3.051068   4.448566
    22  H    7.132533   9.161761   8.976362   7.776601  10.143717
    23  H    5.401753   7.406952   7.288009   6.126310   8.979558
    24  H    6.447694   8.308598   8.021212   6.898420   8.470452
    25  H    6.266133   8.441256   8.027433   6.701541   9.937308
    26  H    7.187057   9.245282   8.701488   7.415224   9.498934
    27  H    3.721935   5.858874   5.330065   3.985479   8.328603
    28  H    6.578173   8.275150   7.502008   6.378675   7.056796
    29  H    5.494213   6.748471   5.713760   4.796055   5.152674
    30  H    3.170229   4.014968   4.786258   4.408968   8.185263
    31  H    4.351830   4.479852   5.594410   5.562628   9.245310
    32  H    3.684767   3.496361   4.484414   4.599828   7.519790
    33  H    2.922801   3.320301   4.329578   4.182407   9.330379
    34  H    3.470226   2.676466   3.997887   4.383020   8.771644
    35  H    1.078156   3.263631   3.239905   2.185927   7.545501
    36  H    3.189309   1.015015   2.121163   3.186816   6.959308
    37  H    3.264473   2.167094   1.077940   2.167508   5.511284
    38  H    6.375182   5.815992   5.198078   5.562912   1.097049
    39  H    6.877753   6.859971   6.114591   6.103336   1.096926
    40  H    8.035432   7.572164   6.886860   7.176918   1.094382
    41  H    7.979597   7.821516   6.777364   6.856460   2.171362
    42  H    7.545831   6.927033   5.964881   6.375841   2.171144
    43  H    4.223363   4.445421   3.534867   3.336534   2.961110
    44  H    7.358216   7.277687   5.988047   6.008900   4.328254
    45  H    5.934052   6.330034   4.966210   4.617783   5.836804
    46  O    3.380281   4.781065   3.923055   2.882149   8.044174
    47  H    4.280401   5.749142   4.892534   3.849061   8.737790
    48  H    3.137766   4.367126   3.697966   2.826396   8.487772
    49  Co   2.960501   4.177016   3.065182   1.985990   6.064053
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505637   0.000000
    18  C    2.647522   1.387485   0.000000
    19  N    2.556064   1.404236   2.210903   0.000000
    20  C    3.698884   2.262876   2.216107   1.364482   0.000000
    21  N    3.767470   2.281798   1.407759   2.213287   1.349752
    22  H   10.575079   9.692710   8.535201  10.163777   9.417186
    23  H    9.419577   8.484187   7.229015   9.008646   8.229179
    24  H    8.970769   8.203211   7.111876   8.794621   8.204517
    25  H   10.011541   8.870213   7.714483   9.018843   8.047326
    26  H    9.606873   8.614901   7.616452   8.814677   8.027858
    27  H    8.223959   6.908892   5.655822   6.963545   5.836131
    28  H    7.113543   6.258442   5.461620   6.547020   6.024536
    29  H    4.869468   3.813833   3.099359   3.995661   3.504488
    30  H    8.834848   8.056937   6.752465   8.835910   8.197049
    31  H    9.958197   9.282843   8.052560  10.091331   9.508983
    32  H    8.288892   7.726046   6.570227   8.642036   8.215674
    33  H    9.665174   8.693881   7.422040   9.186183   8.358790
    34  H    9.184785   8.400333   7.267270   9.008378   8.381619
    35  H    7.679871   6.505158   5.138379   6.873744   5.913828
    36  H    7.139398   6.391473   5.476184   6.927730   6.460640
    37  H    5.223790   4.224848   3.449708   4.489463   3.986375
    38  H    2.197454   2.838461   3.034013   4.200219   4.934468
    39  H    2.196868   2.831591   3.069332   4.153108   4.902383
    40  H    2.172631   3.480225   4.157010   4.705970   5.742429
    41  H    1.099680   2.136008   3.353927   2.812494   4.051623
    42  H    1.099813   2.136731   3.312284   2.873440   4.080853
    43  H    3.085390   2.224195   1.077150   3.267744   3.238468
    44  H    2.839152   2.154916   3.193730   1.015131   2.119030
    45  H    4.671465   3.297008   3.266702   2.163000   1.078820
    46  O    7.532435   6.057711   4.999760   5.713565   4.395423
    47  H    8.147111   6.650625   5.669544   6.168779   4.812596
    48  H    8.026679   6.585573   5.508755   6.293749   5.016577
    49  Co   5.640655   4.203246   3.040661   4.127550   2.966194
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.363717   0.000000
    23  H    7.066681   1.773181   0.000000
    24  H    7.136733   1.770676   1.777824   0.000000
    25  H    7.154265   2.502635   2.537212   3.101348   0.000000
    26  H    7.230024   2.500722   3.099415   2.557711   1.756606
    27  H    4.871243   4.685880   3.486634   4.437605   2.889968
    28  H    5.321771   4.353768   4.148545   3.129767   3.812828
    29  H    2.898031   6.380900   5.545426   5.041414   5.402950
    30  H    6.873809   6.574001   4.890076   6.061621   6.792950
    31  H    8.228759   8.127034   6.516160   7.722414   8.434515
    32  H    6.944208   8.055715   6.375510   7.280446   8.307217
    33  H    7.192029   8.171132   6.475176   7.898171   7.727191
    34  H    7.264504   9.401543   7.656553   8.869882   9.079384
    35  H    4.694626   6.175040   4.463227   5.649687   5.279235
    36  H    5.535385  10.058789   8.295142   9.186361   9.426904
    37  H    3.280916   9.795127   8.150773   8.743788   8.783088
    38  H    4.409731  10.083907   8.784591   8.462518   9.907682
    39  H    4.418764   9.250365   8.186836   7.542038   9.171792
    40  H    5.509822  10.987238   9.878795   9.277215  10.906876
    41  H    4.325374  10.844878   9.832025   9.217648  10.275818
    42  H    4.305995  11.545875  10.319098   9.966734  10.919319
    43  H    2.179657   7.990107   6.618593   6.523539   7.435343
    44  H    3.187743  11.050421   9.953742   9.676107   9.859668
    45  H    2.172886   9.780672   8.650399   8.702375   8.173591
    46  O    3.787756   7.631708   6.307534   7.167034   5.743868
    47  H    4.382202   7.694570   6.537793   7.370109   5.584642
    48  H    4.378582   8.092859   6.679507   7.708308   6.287999
    49  Co   1.970924   7.252008   5.857375   6.345263   5.792191
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.974789   0.000000
    28  H    2.686593   4.221100   0.000000
    29  H    4.896076   4.249362   2.563088   0.000000
    30  H    7.683221   5.345932   7.533292   7.264951   0.000000
    31  H    9.400833   6.960611   9.297781   8.927918   1.772037
    32  H    9.027669   6.622223   8.436704   7.770400   1.777736
    33  H    8.950311   5.702016   8.928105   8.275980   2.533723
    34  H   10.124459   6.904153   9.705139   8.727795   3.098958
    35  H    6.311701   2.868815   6.024683   5.331965   3.027119
    36  H   10.223411   6.868574   9.203992   7.619267   4.507261
    37  H    9.340087   6.071205   7.908590   5.857744   5.791520
    38  H    9.641224   8.135756   7.363323   5.469422   7.429636
    39  H    8.621794   7.812787   6.161631   4.503730   7.866520
    40  H   10.385784   9.392824   7.901687   6.111443   9.025872
    41  H    9.706980   8.686949   7.109339   4.958272   9.695744
    42  H   10.602363   8.963976   8.151923   5.830176   9.340066
    43  H    7.364166   5.481249   5.304733   3.278883   5.898782
    44  H    9.588930   7.859175   7.274926   4.766884   9.839228
    45  H    8.230937   5.940063   6.414855   4.026547   8.805671
    46  O    6.667192   2.960930   6.166239   4.890439   6.305523
    47  H    6.526857   3.058446   6.231427   5.148296   7.071711
    48  H    7.361808   3.474912   6.991513   5.737684   6.071716
    49  Co   6.285112   3.153447   5.061746   3.299219   5.783210
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772421   0.000000
    33  H    2.493757   3.095393   0.000000
    34  H    2.499567   2.553812   1.756083   0.000000
    35  H    4.439028   4.029607   3.071133   4.055620   0.000000
    36  H    4.611692   3.639092   3.682523   2.558671   4.220873
    37  H    6.538594   5.320981   5.340861   4.833206   4.251029
    38  H    8.364084   6.616229   8.506168   7.826285   6.993055
    39  H    9.058553   7.380198   9.230649   8.838229   7.261797
    40  H    9.998857   8.246685  10.237981   9.579092   8.578543
    41  H   10.897848   9.241790  10.604777  10.206784   8.450968
    42  H   10.326644   8.643737   9.978893   9.346958   8.213425
    43  H    7.199799   5.668618   6.826878   6.641820   4.670261
    44  H   11.066896   9.600935  10.135417   9.912886   7.856917
    45  H   10.116850   8.936668   8.747318   8.880629   6.282793
    46  O    7.583331   7.058695   5.682122   6.497124   3.290805
    47  H    8.380729   7.940623   6.439885   7.371220   4.048817
    48  H    7.175787   6.783335   5.082785   5.901072   3.161075
    49  Co   7.205401   6.261314   5.832186   6.304865   3.096959
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563806   0.000000
    38  H    6.015524   4.822496   0.000000
    39  H    7.259044   5.874651   1.783244   0.000000
    40  H    7.764138   6.436932   1.766753   1.768354   0.000000
    41  H    8.199328   6.203290   3.093641   2.538313   2.486442
    42  H    7.128415   5.222330   2.533714   3.093314   2.490020
    43  H    5.065210   3.487401   2.692701   2.787606   4.043533
    44  H    7.742652   5.272816   4.773179   4.704198   4.991275
    45  H    7.000639   4.506872   5.999021   5.953627   6.766409
    46  O    5.700530   4.363961   7.770573   7.898726   9.132510
    47  H    6.661330   5.283709   8.547535   8.549336   9.823840
    48  H    5.229275   4.214622   8.102300   8.412247   9.566607
    49  Co   5.114637   3.386037   5.840134   5.883429   7.156588
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759884   0.000000
    43  H    3.867776   3.791572   0.000000
    44  H    2.826765   2.934365   4.226495   0.000000
    45  H    4.921407   4.966975   4.251030   2.556530   0.000000
    46  O    8.106639   7.972453   5.229262   6.494335   4.187541
    47  H    8.627963   8.615322   5.973711   6.875220   4.428381
    48  H    8.688520   8.381714   5.664129   7.074160   4.831692
    49  Co   6.234410   6.183224   3.245334   5.042873   3.223829
                   46         47         48         49
    46  O    0.000000
    47  H    0.977664   0.000000
    48  H    0.976259   1.619087   0.000000
    49  Co   2.016372   2.730852   2.641500   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.454544   -2.676089    1.993510
      2          6           0       -3.982734   -3.315509    0.657320
      3          6           0       -2.629339   -2.819054    0.231890
      4          6           0       -2.247633   -1.753420   -0.565158
      5          7           0       -1.422657   -3.363890    0.699523
      6          6           0       -0.373393   -2.644742    0.210420
      7          7           0       -0.842658   -1.642649   -0.560916
      8          6           0       -2.670469    4.086050    2.182432
      9          6           0       -2.265698    4.471860    0.733566
     10          6           0       -1.253555    3.528305    0.138982
     11          6           0       -1.360730    2.209317   -0.271757
     12          7           0        0.094867    3.855403   -0.064256
     13          6           0        0.760420    2.774710   -0.569940
     14          7           0       -0.101002    1.747243   -0.705864
     15          6           0        4.284494   -0.303239    3.054685
     16          6           0        4.846322   -0.697626    1.672910
     17          6           0        3.805165   -0.697123    0.585283
     18          6           0        2.465721   -0.335403    0.572497
     19          7           0        4.074158   -1.117424   -0.727298
     20          6           0        2.946315   -1.000040   -1.486245
     21          7           0        1.943840   -0.517125   -0.722263
     22          1           0       -5.444247   -3.062535    2.259149
     23          1           0       -4.528389   -1.585913    1.905648
     24          1           0       -3.771468   -2.909890    2.819330
     25          1           0       -4.706922   -3.086715   -0.132283
     26          1           0       -3.967122   -4.409107    0.756333
     27          1           0       -2.877992   -1.080776   -1.123814
     28          1           0       -1.346422   -4.178128    1.300724
     29          1           0        0.662490   -2.851630    0.420898
     30          1           0       -3.118696    3.086242    2.216397
     31          1           0       -3.409200    4.799739    2.562305
     32          1           0       -1.807719    4.100604    2.858856
     33          1           0       -3.161790    4.480809    0.101431
     34          1           0       -1.869183    5.495540    0.720555
     35          1           0       -2.232419    1.575125   -0.252304
     36          1           0        0.509958    4.760630    0.132003
     37          1           0        1.812801    2.760183   -0.802831
     38          1           0        3.872669    0.713553    3.047457
     39          1           0        3.502272   -0.997926    3.384512
     40          1           0        5.085011   -0.327874    3.800499
     41          1           0        5.301549   -1.696664    1.736057
     42          1           0        5.656472   -0.006343    1.398365
     43          1           0        1.865254    0.043081    1.382707
     44          1           0        4.972089   -1.453472   -1.060890
     45          1           0        2.890017   -1.260060   -2.531746
     46          8           0       -0.994360    0.235277   -2.991176
     47          1           0       -1.306427   -0.406455   -3.659473
     48          1           0       -1.239416    1.151330   -3.223286
     49         27           0        0.117178   -0.119795   -1.346742
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1948236      0.1695667      0.1212550
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2174.0176351869 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13197 LenP2D=   52040.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.55D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999808   -0.001785   -0.003883    0.019102 Ang=  -2.24 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.4549 S= 0.8057
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -6.36D-03 DF= -5.05D-07 DXR=  3.28D-02 DFR=  1.08D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.39D-05 Max=5.30D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.18D-05 Max=1.30D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.44D-05 Max=1.13D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.46D-05 Max=1.13D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.50D-05 Max=1.07D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.98D-06 Max=2.52D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.61D-06 Max=3.40D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.21D-06 Max=2.36D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.66D-06 Max=2.78D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.21D-06 Max=1.90D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.98D-06 Max=2.20D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.14D-06 Max=8.29D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.44D-06 Max=4.71D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.01D-06 Max=5.47D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.82D-07 Max=5.83D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.92D-07 Max=3.35D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.03D-07 Max=1.80D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.12D-07 Max=1.60D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.00D-07 Max=1.12D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.40D-07 Max=6.89D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.17D-07 Max=3.74D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.06D-07 Max=4.47D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.64D-08 Max=1.76D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.52D-08 Max=1.59D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.08D-08 Max=2.14D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.40D-08 Max=1.52D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.25D-08 Max=5.61D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=9.34D-09 Max=3.53D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=6.45D-09 Max=4.61D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=3.05D-09 Max=2.05D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=1.09D-09 Max=5.10D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
 Restarting incremental Fock formation.
     Minimum is close to point  2 DX=  2.97D-02 DF= -9.51D-08 DXR=  2.88D-02 DFR=  8.33D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.94D-06 Max=2.62D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.40D-06 Max=1.32D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.98D-06 Max=1.71D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.25D-06 Max=6.31D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.18D-06 Max=6.61D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.95D-07 Max=3.33D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.19D-07 Max=3.15D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.03D-07 Max=2.32D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.14D-07 Max=9.65D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.75D-07 Max=8.95D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.74D-07 Max=1.38D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.54D-07 Max=5.83D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.09D-07 Max=4.45D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=6.99D-08 Max=4.98D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=5.59D-08 Max=3.09D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=3.96D-08 Max=2.99D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.63D-08 Max=1.62D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.49D-08 Max=1.35D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.66D-08 Max=9.58D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.53D-08 Max=7.95D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=9.30D-09 Max=3.53D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.27D-09 Max=3.03D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.95D-09 Max=1.52D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.68D-09 Max=7.87D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.63D-09 Max=8.66D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=8.72D-10 Max=4.03D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.28D-10 Max=1.92D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=2.79D-10 Max=1.54D-08 NDo=     1
 Linear equations converged to 1.754D-09 1.754D-08 after    27 iterations.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.42D-08 Max=4.19D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.38D-08 Max=2.30D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.01D-08 Max=2.56D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.92D-08 Max=9.76D-07 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.71D-08 Max=1.17D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.05D-08 Max=3.58D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.05D-08 Max=4.80D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.44D-09 Max=3.57D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.00D-09 Max=1.92D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.29D-09 Max=2.02D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.69D-09 Max=2.08D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.98D-09 Max=1.05D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.01D-09 Max=8.31D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.16D-09 Max=4.24D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.34D-10 Max=3.06D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.41D-10 Max=2.61D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.03D-10 Max=1.34D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.56D-10 Max=1.15D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.32D-10 Max=7.05D-09 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=8.23D-11 Max=4.23D-09 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=7.16D-11 Max=3.92D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.62D-11 Max=3.15D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.18D-11 Max=3.00D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.50D-11 Max=1.96D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.04D-11 Max=1.37D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.52D-11 Max=5.74D-10 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.17D-11 Max=5.09D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=6.51D-12 Max=2.19D-10 NDo=     1
 Linear equations converged to 2.616D-11 2.616D-10 after    27 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53322364     a.u. after   10 cycles
            Convg  =    0.1676D-07                   108 Fock formations.
              S**2 =  1.3997                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3997 S= 0.7844
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.3997,   after     0.7542
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13197 LenP2D=   52040.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000107000   -0.000235712   -0.000080177
      3        6          -0.000569521    0.000100694   -0.000555972
      4        6           0.000201112   -0.000037392    0.000505453
      5        7           0.000443733   -0.000013079    0.000245996
      6        6           0.000081865    0.000422299    0.000596353
      7        7          -0.000811973   -0.001527023   -0.001564248
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000006341   -0.000093558    0.000015709
     10        6          -0.000196907    0.000454679    0.000040929
     11        6           0.000498241    0.000102964   -0.000408884
     12        7           0.000209209   -0.000412583    0.000112223
     13        6           0.000923043   -0.000507475    0.001216771
     14        7          -0.000877928    0.000695700   -0.001128091
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000033909   -0.000199224    0.000168113
     17        6          -0.000587855   -0.001201103    0.000592693
     18        6           0.000623661    0.001642808   -0.000224692
     19        7           0.000170185    0.000490162   -0.000369734
     20        6          -0.000004808    0.000221650   -0.000217968
     21        7          -0.000166558   -0.000039237    0.002470324
     22        1           0.000061145    0.000034861    0.000024825
     23        1           0.000021351    0.000070266   -0.000047433
     24        1           0.000014016    0.000003014    0.000041260
     25        1           0.000035358    0.000123138    0.000025042
     26        1          -0.000044244   -0.000010961   -0.000048951
     27        1           0.000045290    0.000217749    0.000320402
     28        1          -0.000059798    0.000131030    0.000036370
     29        1           0.000013537   -0.000039219   -0.000126831
     30        1          -0.000061268   -0.000139828    0.000015449
     31        1           0.000009575   -0.000064330    0.000055203
     32        1          -0.000009893   -0.000023443   -0.000040732
     33        1           0.000015216    0.000088301   -0.000144441
     34        1           0.000048533   -0.000072426    0.000185338
     35        1           0.000058820    0.000008675    0.000017563
     36        1          -0.000108868   -0.000034827   -0.000049131
     37        1          -0.000283940   -0.000017743   -0.000470111
     38        1          -0.000057751    0.000009172    0.000009432
     39        1          -0.000030397    0.000031278    0.000017025
     40        1          -0.000019279   -0.000000877   -0.000002724
     41        1           0.000040552   -0.000014160    0.000046314
     42        1          -0.000040113   -0.000013712   -0.000100513
     43        1          -0.000090054    0.000124786   -0.000100148
     44        1          -0.000041031    0.000070009   -0.000033933
     45        1          -0.000042703    0.000140403   -0.000063761
     46        8          -0.002693506   -0.000415770    0.000340940
     47        1          -0.000036823   -0.000540876    0.000902216
     48        1          -0.000628545    0.001323136   -0.000847422
     49       27           0.003921114   -0.000869353   -0.001256833
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003921114 RMS     0.000612941

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003114729 RMS     0.000434043
 Search for a local minimum.
 Step number  12 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12
 DE= -1.05D-03 DEPred=-9.86D-04 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 3.80D-01 DXNew= 4.5932D+00 1.1411D+00
 Trust test= 1.06D+00 RLast= 3.80D-01 DXMaxT set to 2.73D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00095   0.00230   0.00230   0.00230   0.00384
     Eigenvalues ---    0.00718   0.00766   0.00875   0.01122   0.01299
     Eigenvalues ---    0.01438   0.01447   0.01457   0.01619   0.01677
     Eigenvalues ---    0.01847   0.01854   0.01863   0.01896   0.01931
     Eigenvalues ---    0.02027   0.02066   0.02128   0.02166   0.02236
     Eigenvalues ---    0.02280   0.02283   0.02491   0.02863   0.03831
     Eigenvalues ---    0.04022   0.04043   0.04214   0.04325   0.05025
     Eigenvalues ---    0.05302   0.05331   0.05344   0.05359   0.05389
     Eigenvalues ---    0.05398   0.05566   0.05570   0.05572   0.07057
     Eigenvalues ---    0.08213   0.09382   0.09444   0.09487   0.10083
     Eigenvalues ---    0.11510   0.11774   0.12158   0.12841   0.12873
     Eigenvalues ---    0.13098   0.13816   0.15992   0.15995   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16012   0.16024   0.16040
     Eigenvalues ---    0.16262   0.16636   0.18827   0.21618   0.22555
     Eigenvalues ---    0.22664   0.22746   0.22891   0.23256   0.23490
     Eigenvalues ---    0.23819   0.24093   0.24236   0.24877   0.24899
     Eigenvalues ---    0.25441   0.27418   0.27452   0.28022   0.31820
     Eigenvalues ---    0.32026   0.32158   0.33711   0.33718   0.33764
     Eigenvalues ---    0.33785   0.33844   0.33915   0.34022   0.34023
     Eigenvalues ---    0.34088   0.34108   0.34160   0.34207   0.34240
     Eigenvalues ---    0.34257   0.34439   0.35717   0.36017   0.36196
     Eigenvalues ---    0.36320   0.36348   0.36370   0.39309   0.39913
     Eigenvalues ---    0.40774   0.42729   0.42999   0.43066   0.45333
     Eigenvalues ---    0.45415   0.45455   0.45539   0.45577   0.46015
     Eigenvalues ---    0.47939   0.49442   0.49625   0.50155   0.53296
     Eigenvalues ---    0.54306   0.54953   0.558661000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-3.56431309D-04.
 DidBck=F Rises=F  En-DIIS coefs:    1.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.21984170 RMS(Int)=  0.09287063
 Iteration  2 RMS(Cart)=  0.17855270 RMS(Int)=  0.04772242
 Iteration  3 RMS(Cart)=  0.10370846 RMS(Int)=  0.01434300
 Iteration  4 RMS(Cart)=  0.01332974 RMS(Int)=  0.00539314
 Iteration  5 RMS(Cart)=  0.00049464 RMS(Int)=  0.00537425
 New curvilinear step failed, DQL= 6.68D-04 SP=-3.04D-03.
 ITry= 1 IFail=1 DXMaxC= 2.87D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.21251086 RMS(Int)=  0.07946131
 Iteration  2 RMS(Cart)=  0.16691980 RMS(Int)=  0.03558576
 Iteration  3 RMS(Cart)=  0.07116146 RMS(Int)=  0.00710397
 Iteration  4 RMS(Cart)=  0.00581941 RMS(Int)=  0.00438070
 Iteration  5 RMS(Cart)=  0.00006636 RMS(Int)=  0.00438037
 New curvilinear step failed, DQL= 7.65D-04 SP=-5.21D-04.
 ITry= 2 IFail=1 DXMaxC= 2.54D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20513420 RMS(Int)=  0.06616895
 Iteration  2 RMS(Cart)=  0.15341838 RMS(Int)=  0.02403180
 Iteration  3 RMS(Cart)=  0.04153813 RMS(Int)=  0.00374117
 Iteration  4 RMS(Cart)=  0.00178666 RMS(Int)=  0.00348119
 New curvilinear step failed, DQL= 2.68D-04 SP=-3.57D-02.
 ITry= 3 IFail=1 DXMaxC= 2.21D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19647173 RMS(Int)=  0.05297115
 Iteration  2 RMS(Cart)=  0.14161926 RMS(Int)=  0.01467709
 Iteration  3 RMS(Cart)=  0.01821394 RMS(Int)=  0.00270899
 Iteration  4 RMS(Cart)=  0.00047093 RMS(Int)=  0.00267944
 New curvilinear step failed, DQL= 6.41D-04 SP=-2.51D-03.
 ITry= 4 IFail=1 DXMaxC= 1.89D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18745208 RMS(Int)=  0.04008813
 Iteration  2 RMS(Cart)=  0.10702520 RMS(Int)=  0.00679576
 Iteration  3 RMS(Cart)=  0.00911389 RMS(Int)=  0.00197795
 Iteration  4 RMS(Cart)=  0.00003944 RMS(Int)=  0.00197773
 New curvilinear step failed, DQL= 8.83D-04 SP=-2.02D-04.
 ITry= 5 IFail=1 DXMaxC= 1.58D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17859612 RMS(Int)=  0.02775006
 Iteration  2 RMS(Cart)=  0.06795362 RMS(Int)=  0.00269615
 Iteration  3 RMS(Cart)=  0.00352574 RMS(Int)=  0.00137967
 New curvilinear step failed, DQL= 1.44D-04 SP=-1.36D-01.
 ITry= 6 IFail=1 DXMaxC= 1.28D+00 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16537964 RMS(Int)=  0.01673601
 Iteration  2 RMS(Cart)=  0.03261971 RMS(Int)=  0.00104537
 Iteration  3 RMS(Cart)=  0.00084930 RMS(Int)=  0.00088667
 New curvilinear step failed, DQL= 1.48D-04 SP=-1.03D-02.
 ITry= 7 IFail=1 DXMaxC= 9.93D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13569453 RMS(Int)=  0.00842392
 Iteration  2 RMS(Cart)=  0.01424139 RMS(Int)=  0.00050461
 Iteration  3 RMS(Cart)=  0.00011591 RMS(Int)=  0.00050018
 New curvilinear step failed, DQL= 3.20D-04 SP=-3.84D-04.
 ITry= 8 IFail=1 DXMaxC= 7.22D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09231854 RMS(Int)=  0.00371241
 Iteration  2 RMS(Cart)=  0.00597365 RMS(Int)=  0.00022273
 New curvilinear step failed, DQL= 1.88D-04 SP=-4.44D-02.
 ITry= 9 IFail=1 DXMaxC= 4.87D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04649184 RMS(Int)=  0.00093878
 Iteration  2 RMS(Cart)=  0.00148579 RMS(Int)=  0.00005589
 New curvilinear step failed, DQL= 1.04D-05 SP=-2.26D-01.
 ITry=10 IFail=1 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 2.73D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.09319294 RMS(Int)=  0.11351216 XScale=  4.99707031
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.09342425 RMS(Int)=  0.08753662 XScale=  2.49076572
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.09516115 RMS(Int)=  0.06623624 XScale=  1.64705612
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.10160642 RMS(Int)=  0.05240117 XScale=  1.21321003
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.12727976 RMS(Int)=  0.04488222 XScale=  0.92268921
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.02545595 RMS(Int)=  0.04778934 XScale=  1.14599656
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.02698333 RMS(Int)=  0.04265171 XScale=  1.08384851
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.02927606 RMS(Int)=  0.03642180 XScale=  1.02571988
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.03331959 RMS(Int)=  0.02794101 XScale=  0.97058227
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.01332784 RMS(Int)=  0.03259631 XScale=  1.00417801
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.01414454 RMS(Int)=  0.02809635 XScale=  0.98365203
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.01131564 RMS(Int)=  0.02894268 XScale=  0.98787274
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00226313 RMS(Int)=  0.03183526 XScale=  1.00099635
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00228306 RMS(Int)=  0.03105323 XScale=  0.99785552
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00219174 RMS(Int)=  0.03108423 XScale=  0.99798202
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00043835 RMS(Int)=  0.03168400 XScale=  1.00039682
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00043907 RMS(Int)=  0.03153195 XScale=  0.99979892
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00043981 RMS(Int)=  0.03137910 XScale=  0.99920266
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00044055 RMS(Int)=  0.03122543 XScale=  0.99860807
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00042997 RMS(Int)=  0.03122911 XScale=  0.99862236
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00008599 RMS(Int)=  0.03134906 XScale=  0.99908673
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00008602 RMS(Int)=  0.03131899 XScale=  0.99897087
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00008589 RMS(Int)=  0.03131904 XScale=  0.99897106
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00001718 RMS(Int)=  0.03134305 XScale=  0.99906360
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00001718 RMS(Int)=  0.03133705 XScale=  0.99904047
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00001718 RMS(Int)=  0.03133104 XScale=  0.99901735
 RedQX1 iteration    11 Try  4 RMS(Cart)=  0.00001718 RMS(Int)=  0.03132503 XScale=  0.99899423
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00001716 RMS(Int)=  0.03132504 XScale=  0.99899425
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000343 RMS(Int)=  0.03132984 XScale=  0.99901273
 RedQX1 iteration    13 Try  2 RMS(Cart)=  0.00000343 RMS(Int)=  0.03132864 XScale=  0.99900811
 RedQX1 iteration    13 Try  3 RMS(Cart)=  0.00000343 RMS(Int)=  0.03132744 XScale=  0.99900349
 RedQX1 iteration    13 Try  4 RMS(Cart)=  0.00000343 RMS(Int)=  0.03132624 XScale=  0.99899887
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000343 RMS(Int)=  0.03132624 XScale=  0.99899887
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000069 RMS(Int)=  0.03132720 XScale=  0.99900257
 RedQX1 iteration    15 Try  2 RMS(Cart)=  0.00000069 RMS(Int)=  0.03132696 XScale=  0.99900164
 RedQX1 iteration    15 Try  3 RMS(Cart)=  0.00000069 RMS(Int)=  0.03132672 XScale=  0.99900072
 RedQX1 iteration    15 Try  4 RMS(Cart)=  0.00000069 RMS(Int)=  0.03132648 XScale=  0.99899980
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000069 RMS(Int)=  0.03132648 XScale=  0.99899980
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000014 RMS(Int)=  0.03132667 XScale=  0.99900053
 RedQX1 iteration    17 Try  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.03132662 XScale=  0.99900035
 RedQX1 iteration    17 Try  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.03132657 XScale=  0.99900017
 RedQX1 iteration    17 Try  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.03132652 XScale=  0.99899998
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000014 RMS(Int)=  0.03132652 XScale=  0.99899998
 RedQX1 iteration    19 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.03132656 XScale=  0.99900013
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00030947 RMS(Int)=  0.00036672 XScale=  4.99741841
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00030853 RMS(Int)=  0.00028067 XScale=  2.50722046
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00030735 RMS(Int)=  0.00019764 XScale=  1.67702810
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00030580 RMS(Int)=  0.00012265 XScale=  1.26194180
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00030442 RMS(Int)=  0.00008101 XScale=  1.01271688
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00004773 RMS(Int)=  0.00008029 XScale=  1.01351850
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000506 RMS(Int)=  0.00008021 XScale=  1.01360565
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00004   0.00000   0.00000   0.00009  -6.39513
    Y1       -5.00426  -0.00003   0.00000   0.00000   0.00002  -5.00423
    Z1        5.81251   0.00002   0.00000   0.00000  -0.00001   5.81251
    X8       -3.86642   0.00026   0.00000   0.00000  -0.00013  -3.86655
    Y8        7.95293  -0.00016   0.00000   0.00000   0.00007   7.95300
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00026   0.00000   0.00000   0.00004   9.87689
   Y15        0.52824   0.00017   0.00000   0.00000  -0.00010   0.52814
   Z15        4.60240   0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.93782   0.00004   0.00000   0.00294   0.00426   2.94208
    R2        2.06959  -0.00005   0.00000   0.00041   0.00109   2.07068
    R3        2.07152   0.00007   0.00000  -0.00170  -0.00082   2.07070
    R4        2.07288   0.00004   0.00000   0.00008   0.00016   2.07304
    R5        2.84034  -0.00018   0.00000   0.00164   0.00412   2.84446
    R6        2.07032  -0.00003   0.00000  -0.00032  -0.00020   2.07012
    R7        2.07526   0.00000   0.00000   0.00007   0.00074   2.07600
    R8        2.61613  -0.00040   0.00000  -0.00498   0.00103   2.61717
    R9        2.65344   0.00039   0.00000   0.00232   0.01228   2.66572
   R10        2.66327  -0.00020   0.00000   0.00222   0.00377   2.66703
   R11        2.03696  -0.00005   0.00000  -0.00144   0.01780   2.05476
   R12        2.57541   0.00000   0.00000  -0.00189   0.00180   2.57720
   R13        1.91809  -0.00009   0.00000   0.00033   0.00768   1.92577
   R14        2.54893   0.00000   0.00000   0.00469   0.01643   2.56537
   R15        2.03543   0.00002   0.00000  -0.00055   0.00428   2.03971
   R16        3.71171   0.00042   0.00000  -0.03271  -0.02698   3.68474
   R17        2.93480   0.00005   0.00000  -0.00033   0.18645   3.12125
   R18        2.07154   0.00015   0.00000  -0.00123   0.18770   2.25924
   R19        2.06956  -0.00002   0.00000   0.00089   0.01270   2.08226
   R20        2.07190  -0.00003   0.00000  -0.00038   0.18387   2.25577
   R21        2.84607   0.00011   0.00000   0.00316   0.00674   2.85281
   R22        2.07238   0.00004   0.00000   0.00310   0.18517   2.25755
   R23        2.07467  -0.00008   0.00000  -0.00169   0.17909   2.25376
   R24        2.61843  -0.00010   0.00000  -0.00188   0.01622   2.63465
   R25        2.65003   0.00019   0.00000   0.00446   0.01274   2.66276
   R26        2.66503  -0.00050   0.00000  -0.01050  -0.00555   2.65948
   R27        2.03742  -0.00005   0.00000  -0.00089   0.00761   2.04503
   R28        2.58179   0.00013   0.00000  -0.00415   0.00729   2.58908
   R29        1.91810  -0.00008   0.00000   0.00030   0.01382   1.93192
   R30        2.54673  -0.00024   0.00000   0.00853   0.02542   2.57215
   R31        2.03701  -0.00008   0.00000  -0.00083   0.00642   2.04343
   R32        3.75298  -0.00004   0.00000  -0.05426  -0.04098   3.71200
   R33        2.91563  -0.00012   0.00000  -0.00279  -0.00052   2.91511
   R34        2.07312   0.00003   0.00000   0.00029   0.00083   2.07396
   R35        2.07289   0.00001   0.00000   0.00048   0.00046   2.07335
   R36        2.06808  -0.00002   0.00000  -0.00035   0.00041   2.06850
   R37        2.84524   0.00011   0.00000   0.00163   0.00119   2.84643
   R38        2.07809   0.00003   0.00000  -0.00003   0.00056   2.07865
   R39        2.07835   0.00001   0.00000   0.00094   0.00087   2.07922
   R40        2.62197   0.00001   0.00000   0.00142  -0.00203   2.61994
   R41        2.65362   0.00019   0.00000   0.00012   0.00254   2.65616
   R42        2.66028   0.00031   0.00000   0.00849   0.00682   2.66710
   R43        2.03552   0.00000   0.00000  -0.00004   0.00055   2.03607
   R44        2.57850  -0.00018   0.00000  -0.00484  -0.00045   2.57805
   R45        1.91832  -0.00004   0.00000   0.00043   0.00120   1.91952
   R46        2.55066  -0.00007   0.00000   0.00070   0.00169   2.55235
   R47        2.03867   0.00003   0.00000   0.00102   0.00197   2.04064
   R48        3.72451   0.00015   0.00000  -0.08919  -0.08440   3.64010
   R49        1.84752  -0.00014   0.00000   0.00099   0.21155   2.05907
   R50        1.84486   0.00161   0.00000  -0.00175   0.01776   1.86262
   R51        3.81039   0.00211   0.00000   0.01994   0.13416   3.94455
    A1        1.91516   0.00008   0.00000   0.00078   0.00109   1.91625
    A2        1.93970  -0.00008   0.00000  -0.00103  -0.00094   1.93877
    A3        1.95025   0.00003   0.00000  -0.00338  -0.00352   1.94673
    A4        1.88545   0.00001   0.00000  -0.00005  -0.00013   1.88532
    A5        1.88066  -0.00005   0.00000   0.00103   0.00072   1.88138
    A6        1.89048   0.00001   0.00000   0.00283   0.00293   1.89341
    A7        1.96134  -0.00034   0.00000  -0.00037   0.00393   1.96527
    A8        1.91023   0.00004   0.00000  -0.00393  -0.00584   1.90439
    A9        1.91389   0.00014   0.00000   0.00219   0.00166   1.91555
   A10        1.89888   0.00006   0.00000   0.01055   0.00853   1.90740
   A11        1.91946   0.00014   0.00000  -0.00601  -0.00701   1.91245
   A12        1.85703  -0.00002   0.00000  -0.00248  -0.00153   1.85550
   A13        2.29893  -0.00009   0.00000   0.00848   0.00360   2.30252
   A14        2.15482   0.00011   0.00000  -0.00426  -0.00329   2.15153
   A15        1.82706  -0.00003   0.00000  -0.00282   0.00084   1.82791
   A16        1.91095   0.00011   0.00000   0.00511   0.00298   1.91393
   A17        2.23634  -0.00007   0.00000  -0.00082   0.00004   2.23638
   A18        2.13589  -0.00004   0.00000  -0.00429  -0.00772   2.12817
   A19        1.91491  -0.00008   0.00000   0.00205  -0.00161   1.91331
   A20        2.18106  -0.00001   0.00000  -0.00150   0.00199   2.18305
   A21        2.18713   0.00008   0.00000  -0.00029  -0.00031   2.18682
   A22        1.90647  -0.00011   0.00000   0.00006   0.00048   1.90695
   A23        2.17603   0.00011   0.00000   0.00212  -0.00202   2.17402
   A24        2.20066   0.00000   0.00000  -0.00203   0.00145   2.20211
   A25        1.86519   0.00011   0.00000  -0.00457  -0.00292   1.86227
   A26        2.14945  -0.00014   0.00000   0.00512  -0.00448   2.14497
   A27        2.25853  -0.00002   0.00000   0.00612   0.01272   2.27126
   A28        1.94126  -0.00003   0.00000   0.00295   0.03160   1.97286
   A29        1.91507   0.00013   0.00000   0.00191  -0.06415   1.85093
   A30        1.94677  -0.00005   0.00000  -0.00389   0.03081   1.97759
   A31        1.88368  -0.00005   0.00000  -0.00736  -0.00629   1.87739
   A32        1.89098   0.00001   0.00000   0.00572   0.01150   1.90249
   A33        1.88404  -0.00002   0.00000   0.00050  -0.00714   1.87689
   A34        1.96907   0.00018   0.00000  -0.01076  -0.08112   1.88796
   A35        1.90373  -0.00011   0.00000  -0.00192   0.04048   1.94422
   A36        1.91434  -0.00001   0.00000   0.00101   0.03717   1.95151
   A37        1.90359  -0.00009   0.00000   0.01582   0.01038   1.91396
   A38        1.91428  -0.00002   0.00000  -0.00114  -0.01202   1.90225
   A39        1.85529   0.00003   0.00000  -0.00243   0.00828   1.86358
   A40        2.29351  -0.00036   0.00000  -0.00059  -0.00349   2.29002
   A41        2.16191   0.00070   0.00000   0.00422   0.00104   2.16296
   A42        1.82704  -0.00034   0.00000  -0.00256   0.00307   1.83011
   A43        1.91139   0.00027   0.00000   0.00317   0.00019   1.91158
   A44        2.23588  -0.00013   0.00000  -0.00613  -0.00364   2.23224
   A45        2.13532  -0.00015   0.00000   0.00081  -0.00081   2.13451
   A46        1.91512   0.00011   0.00000   0.00178  -0.00428   1.91084
   A47        2.18124  -0.00011   0.00000  -0.00250  -0.00032   2.18092
   A48        2.18682   0.00000   0.00000   0.00068   0.00456   2.19138
   A49        1.90606  -0.00020   0.00000  -0.00405  -0.00005   1.90601
   A50        2.17271   0.00025   0.00000   0.01064   0.00692   2.17963
   A51        2.20430  -0.00005   0.00000  -0.00657  -0.00690   2.19741
   A52        1.86514   0.00015   0.00000   0.00153   0.00075   1.86589
   A53        2.10074   0.00007   0.00000   0.00971   0.00775   2.10850
   A54        2.31728  -0.00022   0.00000  -0.01166  -0.01146   2.30582
   A55        1.94734   0.00000   0.00000   0.00122   0.00137   1.94871
   A56        1.94666   0.00003   0.00000   0.00225   0.00194   1.94860
   A57        1.91582   0.00001   0.00000  -0.00086  -0.00077   1.91504
   A58        1.89785  -0.00004   0.00000  -0.00059  -0.00081   1.89704
   A59        1.87543   0.00000   0.00000  -0.00187  -0.00171   1.87373
   A60        1.87806  -0.00001   0.00000  -0.00035  -0.00021   1.87785
   A61        1.97692   0.00030   0.00000   0.00827   0.00355   1.98047
   A62        1.90873  -0.00016   0.00000   0.00163   0.00436   1.91308
   A63        1.90830   0.00003   0.00000  -0.00197  -0.00229   1.90601
   A64        1.90503  -0.00003   0.00000  -0.00208  -0.00062   1.90441
   A65        1.90588  -0.00019   0.00000  -0.00442  -0.00268   1.90320
   A66        1.85503   0.00004   0.00000  -0.00210  -0.00276   1.85227
   A67        2.31082   0.00039   0.00000   0.00613  -0.00072   2.31010
   A68        2.14439  -0.00047   0.00000  -0.00709  -0.00002   2.14437
   A69        1.82796   0.00008   0.00000   0.00094   0.00072   1.82868
   A70        1.90997  -0.00022   0.00000  -0.00391  -0.00202   1.90795
   A71        2.24315   0.00024   0.00000   0.00400   0.00282   2.24597
   A72        2.12999  -0.00002   0.00000  -0.00040  -0.00146   2.12852
   A73        1.91328   0.00002   0.00000   0.00232   0.00148   1.91476
   A74        2.18425   0.00002   0.00000   0.00215   0.00223   2.18649
   A75        2.18565  -0.00004   0.00000  -0.00451  -0.00379   2.18185
   A76        1.90695   0.00000   0.00000   0.00040  -0.00161   1.90534
   A77        2.16692   0.00006   0.00000   0.00393   0.00485   2.17177
   A78        2.20932  -0.00006   0.00000  -0.00434  -0.00327   2.20605
   A79        1.86652   0.00012   0.00000  -0.00009   0.00069   1.86721
   A80        2.22556   0.00068   0.00000   0.02132   0.00818   2.23374
   A81        2.19092  -0.00080   0.00000  -0.02099  -0.00873   2.18218
   A82        1.95333   0.00019   0.00000   0.00313   0.02877   1.98210
   A83        2.23680  -0.00118   0.00000   0.02086   0.05598   2.29278
   A84        2.09152   0.00099   0.00000  -0.01701  -0.08628   2.00524
   A85        2.14849   0.00063   0.00000   0.14051   0.11974   2.26822
   A86        1.74146  -0.00001   0.00000  -0.04687  -0.03978   1.70169
   A87        1.76545  -0.00201   0.00000  -0.17516  -0.17206   1.59340
   A88        1.76104  -0.00117   0.00000  -0.11467  -0.10445   1.65659
   A89        1.60787  -0.00001   0.00000  -0.12143  -0.07413   1.53374
   A90        2.50615   0.00311   0.00000   0.40844   0.38723   2.89338
    D1        3.13604  -0.00006   0.00000   0.01684   0.01556  -3.13159
    D2        1.02433   0.00006   0.00000   0.00644   0.00622   1.03055
    D3       -1.00663  -0.00001   0.00000   0.01044   0.01046  -0.99617
    D4        1.05182  -0.00007   0.00000   0.01705   0.01560   1.06742
    D5       -1.05990   0.00005   0.00000   0.00665   0.00626  -1.05363
    D6       -3.09086  -0.00003   0.00000   0.01065   0.01050  -3.08035
    D7       -1.06221  -0.00004   0.00000   0.01648   0.01494  -1.04728
    D8        3.10926   0.00008   0.00000   0.00608   0.00560   3.11486
    D9        1.07830   0.00000   0.00000   0.01009   0.00984   1.08814
   D10       -1.58322   0.00014   0.00000   0.13677   0.13022  -1.45300
   D11        1.47244  -0.00005   0.00000   0.16184   0.15429   1.62673
   D12        0.53499   0.00001   0.00000   0.13884   0.13134   0.66633
   D13       -2.69252  -0.00018   0.00000   0.16392   0.15540  -2.53712
   D14        2.56259   0.00009   0.00000   0.13854   0.13043   2.69302
   D15       -0.66493  -0.00010   0.00000   0.16362   0.15449  -0.51043
   D16        3.05045   0.00002   0.00000   0.00930   0.01011   3.06056
   D17       -0.09111   0.00011   0.00000   0.12043   0.11394   0.02283
   D18       -0.01707   0.00018   0.00000  -0.01215  -0.01050  -0.02757
   D19        3.12456   0.00027   0.00000   0.09898   0.09333  -3.06530
   D20       -3.06614   0.00006   0.00000  -0.00669  -0.00713  -3.07327
   D21        0.08880   0.00002   0.00000  -0.02706  -0.02569   0.06311
   D22        0.00919  -0.00009   0.00000   0.01317   0.01156   0.02075
   D23       -3.11906  -0.00013   0.00000  -0.00719  -0.00700  -3.12606
   D24        0.01901  -0.00020   0.00000   0.00691   0.00573   0.02474
   D25       -2.98375   0.00013   0.00000  -0.03936  -0.03872  -3.02247
   D26       -3.12261  -0.00029   0.00000  -0.09660  -0.09048   3.07010
   D27        0.15781   0.00004   0.00000  -0.14287  -0.13493   0.02288
   D28        0.00243  -0.00004   0.00000  -0.00940  -0.00844  -0.00601
   D29        3.13718   0.00000   0.00000   0.01346   0.01317  -3.13283
   D30        3.13062   0.00000   0.00000   0.01104   0.01019   3.14081
   D31       -0.01781   0.00005   0.00000   0.03390   0.03180   0.01399
   D32       -0.01292   0.00015   0.00000   0.00163   0.00174  -0.01117
   D33        2.97817  -0.00022   0.00000   0.05159   0.04858   3.02674
   D34        3.13564   0.00011   0.00000  -0.02166  -0.02029   3.11535
   D35       -0.15647  -0.00026   0.00000   0.02830   0.02655  -0.12992
   D36        1.07555  -0.00028   0.00000   0.06865   0.07557   1.15112
   D37        2.99475  -0.00151   0.00000  -0.05287  -0.04789   2.94686
   D38       -0.66975   0.00093   0.00000   0.29632   0.27948  -0.39027
   D39       -1.89380   0.00012   0.00000   0.01215   0.02166  -1.87214
   D40        0.02540  -0.00111   0.00000  -0.10936  -0.10180  -0.07640
   D41        2.64409   0.00133   0.00000   0.23983   0.22557   2.86965
   D42       -1.05364   0.00006   0.00000  -0.02081  -0.05400  -1.10764
   D43        1.06461   0.00000   0.00000  -0.00918  -0.06750   0.99712
   D44        3.09003  -0.00003   0.00000  -0.01262  -0.00922   3.08081
   D45       -3.13659   0.00006   0.00000  -0.01474  -0.02392   3.12268
   D46       -1.01834  -0.00001   0.00000  -0.00311  -0.03741  -1.05574
   D47        1.00708  -0.00004   0.00000  -0.00655   0.02087   1.02794
   D48        1.05972   0.00003   0.00000  -0.01415   0.00812   1.06783
   D49       -3.10522  -0.00004   0.00000  -0.00252  -0.00538  -3.11059
   D50       -1.07980  -0.00007   0.00000  -0.00596   0.05290  -1.02690
   D51        1.22147  -0.00029   0.00000  -0.53894  -0.51973   0.70175
   D52       -1.87280  -0.00031   0.00000  -0.57397  -0.54980  -2.42260
   D53       -0.89686  -0.00022   0.00000  -0.54052  -0.52491  -1.42177
   D54        2.29205  -0.00023   0.00000  -0.57555  -0.55499   1.73707
   D55       -2.92216  -0.00019   0.00000  -0.54593  -0.53393   2.82710
   D56        0.26676  -0.00021   0.00000  -0.58096  -0.56400  -0.29724
   D57       -3.09455  -0.00014   0.00000  -0.01687  -0.00892  -3.10347
   D58        0.01039  -0.00013   0.00000  -0.08355  -0.07733  -0.06694
   D59        0.00643  -0.00010   0.00000   0.01333   0.01689   0.02332
   D60        3.11137  -0.00009   0.00000  -0.05335  -0.05152   3.05985
   D61        3.10149   0.00016   0.00000   0.02061   0.01392   3.11541
   D62       -0.04427  -0.00005   0.00000   0.01100   0.00789  -0.03638
   D63       -0.00342   0.00015   0.00000  -0.00655  -0.00934  -0.01276
   D64        3.13401  -0.00005   0.00000  -0.01616  -0.01537   3.11863
   D65       -0.00720   0.00002   0.00000  -0.01547  -0.01837  -0.02557
   D66        3.12897  -0.00017   0.00000  -0.08403  -0.08615   3.04282
   D67       -3.11466   0.00001   0.00000   0.04681   0.04555  -3.06911
   D68        0.02152  -0.00018   0.00000  -0.02174  -0.02223  -0.00071
   D69       -0.00099  -0.00014   0.00000  -0.00292  -0.00180  -0.00279
   D70       -3.12719  -0.00024   0.00000  -0.00402  -0.00002  -3.12721
   D71       -3.13840   0.00006   0.00000   0.00674   0.00429  -3.13411
   D72        0.01859  -0.00004   0.00000   0.00564   0.00607   0.02466
   D73        0.00493   0.00007   0.00000   0.01108   0.01222   0.01716
   D74       -3.13029   0.00030   0.00000   0.09155   0.09063  -3.03966
   D75        3.13078   0.00018   0.00000   0.01239   0.01057   3.14135
   D76       -0.00445   0.00040   0.00000   0.09286   0.08898   0.08454
   D77       -0.63557   0.00018   0.00000  -0.15762  -0.15001  -0.78558
   D78       -2.54479   0.00082   0.00000  -0.07200  -0.05701  -2.60180
   D79        1.19331  -0.00213   0.00000  -0.42342  -0.40966   0.78365
   D80        2.49896  -0.00007   0.00000  -0.24691  -0.23742   2.26154
   D81        0.58975   0.00057   0.00000  -0.16129  -0.14442   0.44532
   D82       -1.95534  -0.00237   0.00000  -0.51271  -0.49707  -2.45241
   D83       -1.07033   0.00004   0.00000  -0.00029   0.00060  -1.06973
   D84        3.08391  -0.00001   0.00000  -0.00446  -0.00424   3.07968
   D85        1.05939   0.00002   0.00000  -0.00175  -0.00208   1.05730
   D86        1.05603   0.00001   0.00000   0.00141   0.00191   1.05794
   D87       -1.07291  -0.00004   0.00000  -0.00276  -0.00293  -1.07584
   D88       -3.09743  -0.00001   0.00000  -0.00005  -0.00078  -3.09821
   D89        3.13586   0.00003   0.00000   0.00183   0.00237   3.13823
   D90        1.00692  -0.00002   0.00000  -0.00234  -0.00247   1.00446
   D91       -1.01760   0.00001   0.00000   0.00037  -0.00031  -1.01792
   D92        0.07837   0.00017   0.00000  -0.00363  -0.00548   0.07289
   D93       -3.05913  -0.00004   0.00000   0.00361   0.00014  -3.05899
   D94        2.20938   0.00014   0.00000   0.00259   0.00210   2.21148
   D95       -0.92813  -0.00006   0.00000   0.00983   0.00772  -0.92041
   D96       -2.05270   0.00006   0.00000  -0.00353  -0.00301  -2.05571
   D97        1.09298  -0.00014   0.00000   0.00372   0.00261   1.09559
   D98        3.13226   0.00060   0.00000  -0.01892  -0.02128   3.11098
   D99        0.00425  -0.00007   0.00000   0.00732   0.00644   0.01069
   D100      -0.01288   0.00077   0.00000  -0.02523  -0.02616  -0.03904
   D101      -3.14089   0.00011   0.00000   0.00101   0.00156  -3.13933
   D102      -3.13701  -0.00037   0.00000   0.01731   0.01941  -3.11760
   D103       0.00038  -0.00009   0.00000   0.00956   0.01000   0.01039
   D104       0.00770  -0.00053   0.00000   0.02283   0.02371   0.03141
   D105      -3.13809  -0.00025   0.00000   0.01507   0.01430  -3.12379
   D106       0.01357  -0.00075   0.00000   0.01890   0.01964   0.03321
   D107      -3.10805  -0.00069   0.00000   0.00671   0.01049  -3.09756
   D108      -3.14056  -0.00013   0.00000  -0.00527  -0.00582   3.13680
   D109       0.02100  -0.00007   0.00000  -0.01746  -0.01497   0.00603
   D110       0.00053   0.00008   0.00000  -0.01186  -0.01227  -0.01174
   D111      -3.14032   0.00024   0.00000  -0.00365  -0.00529   3.13758
   D112      -3.13686  -0.00020   0.00000  -0.00411  -0.00292  -3.13977
   D113       0.00548  -0.00004   0.00000   0.00409   0.00407   0.00955
   D114      -0.00851   0.00040   0.00000  -0.00418  -0.00435  -0.01285
   D115       3.11362   0.00037   0.00000   0.00831   0.00470   3.11832
   D116       3.13232   0.00023   0.00000  -0.01263  -0.01150   3.12082
   D117      -0.02874   0.00020   0.00000  -0.00014  -0.00245  -0.03119
   D118      -1.32506  -0.00018   0.00000  -0.06179  -0.05665  -1.38171
   D119       0.88613   0.00007   0.00000   0.03154   0.02578   0.91190
   D120       2.78763   0.00039   0.00000  -0.08728  -0.11581   2.67182
   D121       1.84001  -0.00013   0.00000  -0.07647  -0.06748   1.77252
   D122      -2.23199   0.00012   0.00000   0.01686   0.01494  -2.21705
   D123      -0.33048   0.00044   0.00000  -0.10196  -0.12665  -0.45713
   D124      -0.84692   0.00045   0.00000   0.71062   0.71085  -0.13606
   D125      -3.01730   0.00016   0.00000   0.62875   0.61331  -2.40399
   D126       1.31705   0.00045   0.00000   0.77571   0.78719   2.10424
   D127       2.35941   0.00025   0.00000   0.56409   0.55524   2.91465
   D128       0.18903  -0.00004   0.00000   0.48221   0.45770   0.64673
   D129      -1.75981   0.00025   0.00000   0.62918   0.63158  -1.12823
         Item               Value     Threshold  Converged?
 Maximum Force            0.003108     0.000015     NO 
 RMS     Force            0.000440     0.000010     NO 
 Maximum Displacement     2.634076     0.000060     NO 
 RMS     Displacement     0.463799     0.000040     NO 
 Predicted change in Energy=-4.069418D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384159   -2.648126    3.075847
      2          6           0       -3.117567   -3.273744    1.675344
      3          6           0       -1.923086   -2.667468    0.988801
      4          6           0       -1.775980   -1.517062    0.231836
      5          7           0       -0.622564   -3.206393    1.078790
      6          6           0        0.256384   -2.393250    0.425959
      7          7           0       -0.416059   -1.337965   -0.100435
      8          6           0       -2.046088    4.208548    2.700647
      9          6           0       -1.173624    5.001204    1.543667
     10          6           0       -0.399103    3.974950    0.752502
     11          6           0       -0.756894    2.708378    0.292546
     12          7           0        0.935114    4.147875    0.333636
     13          6           0        1.354602    3.025488   -0.330745
     14          7           0        0.341084    2.117422   -0.359992
     15          6           0        5.226624    0.279480    2.435485
     16          6           0        5.483193   -0.146816    0.975317
     17          6           0        4.232077   -0.204661    0.138533
     18          6           0        2.911916    0.121725    0.408312
     19          7           0        4.223850   -0.662127   -1.190495
     20          6           0        2.961654   -0.571905   -1.700288
     21          7           0        2.133590   -0.085223   -0.750713
     22          1           0       -4.254305   -3.128391    3.537230
     23          1           0       -3.592161   -1.575310    2.995198
     24          1           0       -2.528716   -2.786950    3.748430
     25          1           0       -4.004229   -3.136987    1.046723
     26          1           0       -2.973903   -4.358363    1.774465
     27          1           0       -2.530889   -0.774281   -0.014500
     28          1           0       -0.378413   -4.069418    1.562617
     29          1           0        1.315556   -2.581630    0.338178
     30          1           0       -2.866872    3.469395    2.243183
     31          1           0       -2.579805    4.988376    3.267360
     32          1           0       -1.366190    3.604010    3.473434
     33          1           0       -1.884278    5.621381    0.810502
     34          1           0       -0.408339    5.780782    2.022190
     35          1           0       -1.680907    2.173506    0.469271
     36          1           0        1.495571    4.987526    0.494983
     37          1           0        2.342814    2.886394   -0.747137
     38          1           0        4.794462    1.286642    2.493326
     39          1           0        4.556546   -0.420745    2.949747
     40          1           0        6.172203    0.297743    2.986573
     41          1           0        5.973380   -1.131393    0.958851
     42          1           0        6.192517    0.555518    0.512511
     43          1           0        2.487294    0.512905    1.318014
     44          1           0        5.035759   -0.997507   -1.700495
     45          1           0        2.687060   -0.857219   -2.704924
     46          8           0       -1.642627    0.689534   -1.752055
     47          1           0       -2.569664    0.117090   -1.739360
     48          1           0       -1.743123    1.593959   -2.130783
     49         27           0        0.254244    0.260264   -0.993958
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556881   0.000000
     3  C    2.547718   1.505223   0.000000
     4  C    3.457447   2.639982   1.384945   0.000000
     5  N    3.453449   2.566213   1.410636   2.213942   0.000000
     6  C    4.510036   3.704022   2.267615   2.221687   1.363797
     7  N    4.540364   3.768126   2.285857   1.411334   2.219063
     8  C    6.996084   7.627844   7.086970   6.241041   7.722577
     9  C    8.108409   8.501237   7.725161   6.676191   8.239201
    10  C    7.627164   7.796490   6.819097   5.685867   7.192225
    11  C    6.583420   6.578046   5.544772   4.347018   5.968311
    12  N    8.506555   8.561824   7.419397   6.281075   7.554262
    13  C    8.139448   7.981542   6.700312   5.545430   6.688222
    14  N    6.956499   6.720828   5.462681   4.247551   5.598368
    15  C    9.117375   9.101029   7.867385   7.557783   6.942977
    16  C    9.449799   9.178278   7.823479   7.424683   6.830226
    17  C    8.520880   8.111617   6.683891   6.150435   5.784637
    18  C    7.377559   7.034859   5.611935   4.969219   4.900864
    19  N    8.945818   8.302407   6.823162   6.225102   5.925426
    20  C    8.209232   7.460010   5.956783   5.203037   5.245037
    21  N    7.187252   6.605079   5.113758   4.277886   4.548096
    22  H    1.095757   2.186304   3.484469   4.434423   4.386292
    23  H    1.095766   2.202711   2.829178   3.307276   3.892500
    24  H    1.097006   2.209389   2.827829   3.813877   3.307012
    25  H    2.177341   1.095461   2.134235   2.872854   3.382528
    26  H    2.187880   1.098573   2.140236   3.447857   2.709205
    27  H    3.713436   3.073610   2.227150   1.087333   3.279048
    28  H    3.653005   2.854605   2.163502   3.199795   1.019073
    29  H    5.439354   4.681838   3.304463   3.271423   2.166828
    30  H    6.195561   6.771648   6.334454   5.486375   7.138549
    31  H    7.681135   8.431272   8.014678   7.223660   8.704877
    32  H    6.581754   7.321472   6.768677   6.074641   7.257334
    33  H    8.704377   9.021763   8.290858   7.162677   8.921519
    34  H    9.000677   9.457519   8.644957   7.637692   9.039094
    35  H    5.739637   5.761175   4.874792   3.699419   5.516785
    36  H    9.422091   9.535349   8.398215   7.285736   8.483374
    37  H    8.834271   8.580878   7.215038   6.108459   7.017801
    38  H    9.094591   9.168774   7.938768   7.493050   7.178611
    39  H    8.248146   8.285874   7.132930   6.977810   6.171183
    40  H   10.000509  10.038659   8.849705   8.605562   7.879561
    41  H    9.713171   9.367408   8.044538   7.792937   6.915670
    42  H   10.418577  10.133760   8.745142   8.238405   7.804997
    43  H    6.896090   6.773541   5.447440   4.845209   4.854031
    44  H    9.820031   9.113411   7.645038   7.099551   6.679837
    45  H    8.572302   7.662900   6.178515   5.383184   5.548758
    46  O    6.122217   5.443352   4.342858   2.970299   4.922648
    47  H    5.612133   4.843362   3.951543   2.680671   4.772704
    48  H    6.913558   6.330105   5.284312   3.906597   5.882210
    49  Co   6.185468   5.566282   4.152555   2.963657   4.133133
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.357533   0.000000
     8  C    7.352504   6.423928   0.000000
     9  C    7.613944   6.592574   1.651696   0.000000
    10  C    6.410169   5.380972   2.561717   1.509643   0.000000
    11  C    5.202993   4.079643   3.116325   2.644999   1.394195
    12  N    6.576892   5.666439   3.807097   2.576649   1.409073
    13  C    5.580448   4.714658   4.706767   3.716020   2.269446
    14  N    4.579416   3.546877   4.408958   3.772858   2.288216
    15  C    5.990406   6.394285   8.270442   8.003324   6.938136
    16  C    5.715574   6.113694   8.867695   8.434355   7.186098
    17  C    4.547380   4.790267   8.090500   7.635250   6.268488
    18  C    3.657494   3.669460   6.821929   6.464517   5.092019
    19  N    4.620659   4.813911   8.841752   8.287441   6.830038
    20  C    3.893161   3.815144   8.203562   7.660504   6.163178
    21  N    3.199289   2.914265   6.915061   6.486415   5.015895
    22  H    5.528722   5.583043   7.707579   8.919373   8.548378
    23  H    4.699076   4.441497   5.994173   7.155892   6.784592
    24  H    4.353228   4.623487   7.089977   8.206863   7.696371
    25  H    4.369361   4.174615   7.779888   8.630726   7.978919
    26  H    4.014336   4.379568   8.666639   9.533928   8.781692
    27  H    3.253299   2.190349   5.695230   6.134027   5.261939
    28  H    2.122380   3.198123   8.520620   9.105432   8.085083
    29  H    1.079369   2.176597   7.936525   8.071468   6.789732
    30  H    6.886773   5.883004   1.195537   2.388064   2.927047
    31  H    8.402733   7.486416   1.101885   2.224551   3.479512
    32  H    6.920042   6.172391   1.193703   2.390238   2.911414
    33  H    8.304493   7.170632   2.365360   1.194646   2.218072
    34  H    8.354915   7.428469   2.369481   1.192639   2.207538
    35  H    4.960870   3.775557   3.042004   3.067171   2.229000
    36  H    7.484397   6.634809   4.244421   2.867843   2.163658
    37  H    5.796894   5.086729   5.735657   4.699526   3.309378
    38  H    6.197561   6.384801   7.441346   7.093509   6.101687
    39  H    5.362059   5.905226   8.067662   8.013079   6.979146
    40  H    6.985349   7.457235   9.105847   8.841137   7.854616
    41  H    5.878800   6.479945   9.790847   9.435593   8.168590
    42  H    6.628755   6.901758   9.274006   8.665301   7.429642
    43  H    3.770736   3.723865   6.010075   5.796384   4.542780
    44  H    5.414086   5.691961   9.829832   9.223099   7.764035
    45  H    4.250882   4.079685   8.791181   8.202226   6.695375
    46  O    4.225346   2.888438   5.689709   5.447223   4.314292
    47  H    4.356255   3.072665   6.060348   6.048286   5.079744
    48  H    5.141283   3.805205   5.501871   5.043336   3.973518
    49  Co   3.009535   1.949878   5.876272   5.563709   4.156426
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.221876   0.000000
    13  C    2.224290   1.370083   0.000000
    14  N    1.407335   2.226372   1.361123   0.000000
    15  C    6.803986   6.148114   5.494100   5.921251   0.000000
    16  C    6.896158   6.288175   5.367920   5.775041   1.542610
    17  C    5.779217   5.463754   4.351315   4.558555   2.549413
    18  C    4.490473   4.485890   3.376873   3.343991   3.080939
    19  N    6.194152   6.022863   4.750816   4.846802   3.878132
    20  C    5.344085   5.524495   4.171271   3.987011   4.791614
    21  N    4.153010   4.531145   3.234148   2.866598   4.455527
    22  H    7.538417   9.494058   9.181029   7.989024  10.134863
    23  H    5.804571   7.767559   7.529920   6.353266   9.029091
    24  H    6.729124   8.470580   8.093470   7.011972   8.442281
    25  H    6.729209   8.830335   8.281943   6.961997   9.940299
    26  H    7.553148   9.471668   8.814143   7.581612   9.444319
    27  H    3.920491   6.030091   5.443831   4.090177   8.203160
    28  H    6.906145   8.411875   7.544921   6.518519   7.147814
    29  H    5.681665   6.740252   5.647012   4.849549   5.280256
    30  H    2.972565   4.308341   4.964172   4.346877   8.701564
    31  H    4.167843   4.654871   5.681448   5.470983   9.154564
    32  H    3.360276   3.930665   4.712662   4.451954   7.456208
    33  H    3.166206   3.216767   4.304817   4.312774   9.041095
    34  H    3.542997   2.706006   4.029381   4.433581   7.885934
    35  H    1.082183   3.280259   3.252724   2.186155   7.427470
    36  H    3.210778   1.022330   2.133376   3.209567   6.312844
    37  H    3.274267   2.177390   1.081338   2.179018   5.024086
    38  H    6.138593   5.267398   4.778242   5.353895   1.097491
    39  H    6.714519   6.389921   5.735032   5.930158   1.097171
    40  H    7.815455   7.020590   6.454027   6.965104   1.094601
    41  H    7.777171   7.324322   6.346323   6.634523   2.174547
    42  H    7.278565   6.370033   5.497023   6.118830   2.169557
    43  H    4.049252   4.073239   3.211615   3.161708   2.967685
    44  H    7.159652   6.886794   5.622420   5.791346   4.332835
    45  H    5.793023   6.111720   4.742107   4.455423   5.845106
    46  O    3.006766   4.791136   4.057115   2.812795   8.055448
    47  H    3.758929   5.729574   5.083585   3.791628   8.845214
    48  H    2.843783   4.446212   3.858149   2.784535   8.435403
    49  Co   2.944614   4.164086   3.049115   1.964304   6.040365
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506268   0.000000
    18  C    2.646710   1.386410   0.000000
    19  N    2.557779   1.405581   2.211737   0.000000
    20  C    3.701044   2.264974   2.220314   1.364246   0.000000
    21  N    3.768662   2.282251   1.411368   2.212557   1.350645
    22  H   10.501050   9.597814   8.468064  10.015635   9.275628
    23  H    9.406516   8.441440   7.202425   8.913133   8.124462
    24  H    8.879817   8.087515   7.015501   8.631628   8.046062
    25  H    9.947733   8.789771   7.672016   8.878702   7.915127
    26  H    9.481468   8.476772   7.521996   8.617470   7.851242
    27  H    8.099318   6.788637   5.532244   6.857262   5.748988
    28  H    7.077439   6.182311   5.452005   6.353745   5.833968
    29  H    4.868620   3.767749   3.140289   3.805194   3.302117
    30  H    9.187385   8.265792   6.925896   8.895952   8.115096
    31  H    9.830340   9.119152   7.875115   9.904058   9.289888
    32  H    8.198984   7.547725   6.310585   8.438052   7.933216
    33  H    9.358359   8.473730   7.308314   8.988642   8.254933
    34  H    8.422738   7.804304   6.756747   8.560935   8.097551
    35  H    7.547470   6.381884   5.030660   6.757351   5.813574
    36  H    6.518690   5.879994   5.068487   6.496378   6.154339
    37  H    4.693526   3.729389   3.049973   4.040651   3.640233
    38  H    2.198523   2.843469   3.041100   4.206404   4.939614
    39  H    2.198201   2.838115   3.075381   4.160596   4.918268
    40  H    2.171985   3.482504   4.160274   4.708007   5.747225
    41  H    1.099976   2.136326   3.353499   2.810828   4.056420
    42  H    1.100274   2.135663   3.310797   2.873768   4.075052
    43  H    3.086759   2.224937   1.077442   3.269395   3.242218
    44  H    2.843210   2.157900   3.195380   1.015764   2.117321
    45  H    4.676238   3.301235   3.271258   2.166397   1.079860
    46  O    7.675634   6.235869   5.072816   6.046312   4.774234
    47  H    8.502213   7.063546   5.887295   6.860048   5.574201
    48  H    8.055916   6.639868   5.503078   6.448164   5.197231
    49  Co   5.602291   4.161953   3.008119   4.080099   2.919157
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.273605   0.000000
    23  H    7.002602   1.773217   0.000000
    24  H    7.019880   1.771678   1.779422   0.000000
    25  H    7.086386   2.503046   2.530847   3.098206   0.000000
    26  H    7.121990   2.501920   3.101261   2.562044   1.755830
    27  H    4.772230   4.596388   3.290323   4.267374   2.979815
    28  H    5.247425   4.450525   4.312892   3.323599   3.779168
    29  H    2.843750   6.446413   5.670813   5.142996   5.395421
    30  H    6.826665   6.865152   5.151759   6.443754   6.809506
    31  H    8.006398   8.292087   6.646872   7.790362   8.542935
    32  H    6.610774   7.326016   5.657651   6.501651   7.634737
    33  H    7.151642   9.466287   7.712465   8.930103   9.014377
    34  H    6.968530   9.821414   8.074376   8.993438   9.664810
    35  H    4.597892   6.644160   4.907832   6.006478   5.825170
    36  H    5.262282  10.401176   8.672191   9.339287   9.826491
    37  H    2.978975   9.902294   8.314794   8.725179   8.932189
    38  H    4.414300  10.122374   8.875702   8.473392   9.953799
    39  H    4.435842   9.236210   8.230219   7.512506   9.180758
    40  H    5.515829  10.988798   9.942394   9.262923  10.914218
    41  H    4.331404  10.735063   9.789961   9.099904  10.177563
    42  H    4.298974  11.482866  10.317174   9.884492  10.857882
    43  H    2.182314   7.977037   6.643294   6.477370   7.452192
    44  H    3.186994  10.875648   9.839938   9.492848   9.687412
    45  H    2.172842   9.607563   8.510914   8.519035   8.002846
    46  O    3.982807   7.026660   5.609511   6.567072   5.296469
    47  H    4.810297   6.419779   5.130863   6.208942   4.517660
    48  H    4.444451   7.793138   6.303879   7.373918   6.131149
    49  Co   1.926259   7.234754   5.837595   6.286543   5.817240
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.030174   0.000000
    28  H    2.620103   4.240091   0.000000
    29  H    4.859954   4.264508   2.565598   0.000000
    30  H    7.842510   4.818590   7.968017   7.598464   0.000000
    31  H    9.473415   6.631834   9.476070   9.003274   1.854360
    32  H    8.298833   5.717661   7.969217   7.435304   1.945170
    33  H   10.085227   6.480990   9.835898   8.817676   2.765702
    34  H   10.461632   7.184857   9.860960   8.702738   3.381676
    35  H    6.785329   3.105794   6.470393   5.622036   2.496518
    36  H   10.438339   7.047721   9.310203   7.572920   4.938809
    37  H    9.333406   6.139241   7.818142   5.668549   6.035125
    38  H    9.629659   8.012326   7.504148   5.631251   7.970133
    39  H    8.578682   7.690479   6.292119   4.689748   8.410681
    40  H   10.334398   9.268198   8.000644   6.236330   9.608168
    41  H    9.546330   8.567235   7.024371   4.917697  10.048224
    42  H   10.476737   8.839905   8.103695   5.801452   9.672562
    43  H    7.332276   5.349262   5.410155   3.450970   6.185780
    44  H    9.355500   7.755422   7.028356   4.528305   9.897342
    45  H    8.023056   5.871307   6.158510   3.757005   8.605202
    46  O    6.299993   2.439439   5.935732   4.880618   5.018797
    47  H    5.704389   1.941955   5.764675   5.166641   5.214109
    48  H    7.224674   3.272276   6.897642   5.734703   4.889954
    49  Co   6.278281   3.128352   5.067788   3.313205   5.524398
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.852511   0.000000
    33  H    2.630704   3.380741   0.000000
    34  H    2.625569   2.786023   1.916244   0.000000
    35  H    4.069498   3.342213   3.470683   4.128368   0.000000
    36  H    4.928971   4.356027   3.453216   2.566416   4.243746
    37  H    6.690791   5.664354   5.270171   4.859578   4.263589
    38  H    8.287447   6.654656   8.138023   6.891183   6.842056
    39  H    8.960299   7.179951   9.086686   7.998086   7.196437
    40  H    9.933706   8.245957   9.898651   8.619587   8.457342
    41  H   10.767439   9.089360  10.361696   9.467586   8.351655
    42  H   10.207500   8.671473   9.538679   8.553001   8.038070
    43  H    7.035999   5.389816   6.742755   6.052362   4.566383
    44  H   10.886100   9.430189   9.899580   9.457367   7.738010
    45  H    9.878209   8.631542   8.673384   8.717233   6.191925
    46  O    6.674793   5.989685   5.563111   6.456717   2.671690
    47  H    6.985469   6.385937   6.104815   7.134283   3.145916
    48  H    6.431334   5.965706   4.989109   6.046348   2.664588
    49  Co   6.967475   5.810684   6.047390   6.325527   3.089716
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.583687   0.000000
    38  H    5.345334   4.366964   0.000000
    39  H    6.681679   5.431825   1.783282   0.000000
    40  H    7.076226   5.941878   1.766178   1.768596   0.000000
    41  H    7.596520   5.677500   3.096991   2.544820   2.488699
    42  H    6.457888   4.673319   2.532337   3.093479   2.487538
    43  H    4.656515   3.149472   2.702416   2.795721   4.050795
    44  H    7.292028   4.821361   4.781600   4.710314   4.993775
    45  H    6.769054   4.238640   6.004921   5.971665   6.772983
    46  O    5.776694   4.660450   7.734075   7.859352   9.147659
    47  H    6.726037   5.725906   8.574021   8.547506   9.939181
    48  H    5.375880   4.503304   8.013541   8.340062   9.514194
    49  Co   5.109290   3.364462   5.816200   5.875916   7.132200
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.758667   0.000000
    43  H    3.871112   3.792009   0.000000
    44  H    2.822974   2.940642   4.229351   0.000000
    45  H    4.929332   4.963461   4.254547   2.558309   0.000000
    46  O    8.286637   8.156943   5.149055   6.888367   4.695380
    47  H    9.045587   9.057536   5.922586   7.686761   5.432747
    48  H    8.747445   8.428508   5.564109   7.270081   5.095530
    49  Co   6.201507   6.133492   3.224214   4.994404   3.177226
                   46         47         48         49
    46  O    0.000000
    47  H    1.089611   0.000000
    48  H    0.985656   1.737103   0.000000
    49  Co   2.087368   2.924137   2.657176   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.090902   -1.159070    2.062201
      2          6           0       -4.860227   -1.940697    0.735654
      3          6           0       -3.433979   -1.865487    0.260411
      4          6           0       -2.751728   -0.907849   -0.471392
      5          7           0       -2.459603   -2.834145    0.580077
      6          6           0       -1.250116   -2.449181    0.081192
      7          7           0       -1.389061   -1.263238   -0.564664
      8          6           0       -1.252590    4.686375    1.854082
      9          6           0        0.022541    5.017369    0.857798
     10          6           0        0.472675    3.723500    0.223522
     11          6           0       -0.254352    2.644959   -0.278433
     12          7           0        1.823141    3.365365    0.040579
     13          6           0        1.892830    2.121426   -0.529409
     14          7           0        0.632062    1.647058   -0.724589
     15          6           0        3.975838   -1.636713    2.894420
     16          6           0        4.281013   -2.234146    1.505324
     17          6           0        3.246728   -1.892575    0.464927
     18          6           0        2.118646   -1.087312    0.498344
     19          7           0        3.277512   -2.412453   -0.840614
     20          6           0        2.236904   -1.905231   -1.562437
     21          7           0        1.511804   -1.080727   -0.775884
     22          1           0       -6.138188   -1.252554    2.370646
     23          1           0       -4.868595   -0.093579    1.935663
     24          1           0       -4.465981   -1.550693    2.874314
     25          1           0       -5.521378   -1.536328   -0.038556
     26          1           0       -5.148675   -2.992261    0.869351
     27          1           0       -3.126571    0.038999   -0.852526
     28          1           0       -2.634002   -3.688330    1.107772
     29          1           0       -0.337878   -3.017538    0.180333
     30          1           0       -2.206857    4.266599    1.268871
     31          1           0       -1.539081    5.646970    2.311608
     32          1           0       -0.977539    3.934195    2.739236
     33          1           0       -0.281035    5.798234    0.006170
     34          1           0        0.937808    5.496496    1.453708
     35          1           0       -1.326529    2.499414   -0.259096
     36          1           0        2.623309    3.951600    0.288000
     37          1           0        2.810174    1.600401   -0.766694
     38          1           0        3.946911   -0.539970    2.866076
     39          1           0        3.021232   -2.003490    3.291895
     40          1           0        4.760833   -1.924512    3.600896
     41          1           0        4.364924   -3.328073    1.584242
     42          1           0        5.264214   -1.875944    1.165307
     43          1           0        1.733179   -0.501809    1.316565
     44          1           0        3.975166   -3.058113   -1.198632
     45          1           0        2.037281   -2.144011   -2.596473
     46          8           0       -1.495616    0.943989   -2.424735
     47          1           0       -2.558789    0.752541   -2.567073
     48          1           0       -1.190918    1.791873   -2.824447
     49         27           0       -0.039954   -0.091380   -1.344846
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1993187      0.1764866      0.1209899
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2187.6860863941 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13235 LenP2D=   52352.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.983268   -0.007739   -0.017849    0.181124 Ang= -20.99 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3809 S= 0.7771
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  4 DX=  4.65D-02 DF= -8.01D-04 DXR=  5.49D-02 DFR=  3.07D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.36D-02 DF= -1.04D-05 DXR=  7.28D-02 DFR=  5.33D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  5 DX=  6.52D-02 DF= -1.09D-06 DXR=  3.16D-02 DFR=  1.00D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.06D-04 Max=2.08D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.98D-05 Max=2.96D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.78D-05 Max=2.70D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.18D-05 Max=1.79D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.26D-05 Max=1.73D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.94D-05 Max=9.00D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.18D-05 Max=1.27D-03 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.52D-05 Max=7.18D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.27D-05 Max=6.99D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.20D-06 Max=6.15D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.92D-06 Max=2.54D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.92D-06 Max=1.66D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.75D-06 Max=1.30D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.42D-06 Max=1.88D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.24D-06 Max=1.15D-04 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.34D-06 Max=4.06D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.74D-07 Max=2.66D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.90D-07 Max=2.70D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.80D-07 Max=1.63D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.39D-07 Max=1.37D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.42D-07 Max=1.15D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.39D-07 Max=1.21D-05 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.74D-07 Max=7.00D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.14D-08 Max=3.55D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.65D-08 Max=2.81D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.67D-08 Max=1.98D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.68D-08 Max=7.30D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.01D-08 Max=3.84D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=6.92D-09 Max=3.14D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=5.33D-09 Max=2.95D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=2.79D-09 Max=1.34D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
     Minimum is close to point  2 DX=  9.56D-03 DF= -1.48D-07 DXR=  9.47D-03 DFR=  8.97D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.03D-05 Max=6.29D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=8.65D-05 Max=4.83D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.14D-05 Max=2.60D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.27D-05 Max=1.24D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.00D-05 Max=1.46D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.53D-05 Max=7.16D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.60D-05 Max=6.47D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.35D-05 Max=7.15D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.19D-05 Max=5.95D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.04D-05 Max=3.40D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.92D-06 Max=1.94D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.84D-06 Max=1.23D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.64D-06 Max=9.86D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.07D-06 Max=9.23D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.90D-06 Max=8.77D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.43D-06 Max=6.58D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.06D-06 Max=4.28D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.84D-07 Max=2.90D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.75D-07 Max=1.43D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.55D-07 Max=1.21D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.74D-07 Max=6.63D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.16D-07 Max=4.96D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.85D-08 Max=3.54D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.32D-08 Max=2.69D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.02D-08 Max=1.31D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.52D-08 Max=5.65D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.17D-08 Max=6.40D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.15D-09 Max=6.03D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=6.48D-09 Max=3.89D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.70D-09 Max=1.81D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.11D-05 Max=1.18D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.37D-06 Max=2.12D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.52D-06 Max=3.53D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.43D-06 Max=1.96D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.14D-06 Max=3.23D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.91D-06 Max=1.86D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.93D-06 Max=2.21D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.57D-06 Max=1.37D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.62D-06 Max=5.53D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.73D-06 Max=6.78D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.04D-06 Max=6.18D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=7.56D-07 Max=3.31D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=6.23D-07 Max=2.81D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.32D-07 Max=1.70D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.14D-07 Max=1.78D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.90D-07 Max=1.48D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.23D-07 Max=7.63D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.37D-07 Max=7.22D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.19D-07 Max=5.39D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=8.01D-08 Max=2.81D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.02D-08 Max=1.93D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.28D-08 Max=1.79D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.42D-08 Max=9.57D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.52D-08 Max=4.26D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=6.89D-09 Max=6.10D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.72D-09 Max=4.16D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=4.03D-09 Max=2.47D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=1.94D-09 Max=4.86D-08 NDo=     1
 Linear equations converged to 7.259D-09 7.259D-08 after    27 iterations.
     Minimum is close to point  2 DX=  2.74D-02 DF= -2.33D-09 DXR=  2.66D-02 DFR=  7.10D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.56D-07 Max=3.06D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.91D-07 Max=1.31D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.66D-07 Max=1.14D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.26D-07 Max=6.02D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.14D-07 Max=5.92D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.13D-07 Max=4.75D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.77D-08 Max=4.51D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.51D-08 Max=3.35D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.20D-08 Max=1.78D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.38D-08 Max=9.97D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.62D-08 Max=1.46D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.39D-08 Max=8.87D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.35D-08 Max=6.63D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.48D-09 Max=3.32D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.36D-09 Max=2.97D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.36D-09 Max=2.36D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.77D-09 Max=1.84D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.92D-09 Max=1.31D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.41D-09 Max=1.16D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.71D-09 Max=7.54D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.09D-09 Max=5.88D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.73D-10 Max=5.35D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.39D-10 Max=3.53D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.26D-10 Max=2.49D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.48D-10 Max=1.07D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.45D-10 Max=5.55D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=9.11D-11 Max=3.66D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=6.23D-11 Max=2.17D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=4.32D-11 Max=1.44D-09 NDo=     1
 Linear equations converged to 1.487D-10 1.487D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.49417209     a.u. after   21 cycles
            Convg  =    0.7275D-07                   172 Fock formations.
              S**2 =  1.0932                  -V/T =  2.0603
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0932 S= 0.6590
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0932,   after     0.7519
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13235 LenP2D=   52352.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000210350    0.000230708    0.001243903
      3        6           0.001863994   -0.003095182   -0.001191951
      4        6           0.000297756    0.003943209    0.003303825
      5        7          -0.002780849    0.001951694    0.000757628
      6        6          -0.004018674    0.005038348   -0.003663413
      7        7           0.001975487   -0.010191827    0.001807915
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.009514710    0.016526683    0.009865712
     10        6           0.001599669   -0.000032601   -0.005545333
     11        6           0.001704886    0.004998797    0.007251897
     12        7          -0.001471972   -0.002556492   -0.002211050
     13        6          -0.005423451   -0.004340482    0.001426720
     14        7           0.007954222    0.010801503   -0.003105563
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000277140   -0.000411207   -0.000480268
     17        6          -0.000716106   -0.003958746    0.000720801
     18        6          -0.001502360    0.004648162   -0.002464410
     19        7           0.001251794    0.001896161   -0.001373847
     20        6          -0.000848265   -0.000408437    0.000605473
     21        7           0.004729918   -0.004757345    0.000267042
     22        1           0.000290787    0.000151352   -0.000358645
     23        1           0.000086884    0.000374962    0.000128173
     24        1          -0.000209593    0.000278486   -0.000065883
     25        1           0.000158442    0.000167434   -0.000610664
     26        1          -0.000280477    0.000409619    0.000186774
     27        1           0.004204006   -0.007629264    0.004647275
     28        1          -0.001321215    0.002814252   -0.001878552
     29        1          -0.001724557    0.000860924    0.000283862
     30        1           0.035971552    0.030749056    0.015894842
     31        1          -0.000449565   -0.006108867   -0.000108902
     32        1          -0.024749554    0.024621849   -0.035734631
     33        1           0.025770390   -0.024436430    0.032849722
     34        1          -0.033817058   -0.030502537   -0.015038691
     35        1           0.003702753    0.002614403   -0.001560772
     36        1          -0.003390814   -0.005301413   -0.001223002
     37        1          -0.002831330    0.000978798    0.000932119
     38        1          -0.000055850   -0.000229788   -0.000195253
     39        1           0.000122921    0.000134469   -0.000134907
     40        1          -0.000129251   -0.000084433   -0.000084046
     41        1          -0.000132417    0.000140963    0.000511790
     42        1          -0.000202601   -0.000148245   -0.000185612
     43        1           0.000103821   -0.000546300   -0.000267379
     44        1          -0.000166797    0.000632966    0.000314643
     45        1           0.000483823    0.000330111    0.000399962
     46        8          -0.047462037   -0.032925307    0.003599258
     47        1           0.064944699    0.041139757   -0.007361892
     48        1          -0.005763133   -0.007599188    0.000677981
     49       27          -0.014601276    0.005147180    0.002144254
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.064944699 RMS     0.011854250

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.076953932 RMS     0.008340842
 Search for a local minimum.
 Step number  13 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9   10   11   13   12
 DE=  3.91D-02 DEPred=-4.07D-02 R=-9.60D-01
 Trust test=-9.60D-01 RLast= 2.37D+00 DXMaxT set to 1.37D+00
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.93078.
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 1 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 2 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 3 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 4 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 5 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 6 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 7 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 8 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry= 9 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.23983680 RMS(Int)=  0.07565672
 Iteration  2 RMS(Cart)=  0.16708569 RMS(Int)=  0.03256246
 Iteration  3 RMS(Cart)=  0.05179652 RMS(Int)=  0.00537432
 Iteration  4 RMS(Cart)=  0.00559703 RMS(Int)=  0.00037947
 Iteration  5 RMS(Cart)=  0.00010979 RMS(Int)=  0.00036603
 New curvilinear step failed, DQL= 6.24D-07 SP=-2.04D-02.
 ITry=10 IFail=1 DXMaxC= 2.51D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.09167309 RMS(Int)=  0.10635912 XScale=  5.11960170
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.09161401 RMS(Int)=  0.08328301 XScale=  2.59648499
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.09203764 RMS(Int)=  0.06408680 XScale=  1.73844273
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.09491150 RMS(Int)=  0.04963724 XScale=  1.29050769
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.10976735 RMS(Int)=  0.03600252 XScale=  0.97994622
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.02195347 RMS(Int)=  0.04454269 XScale=  1.21607905
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.02274706 RMS(Int)=  0.03876644 XScale=  1.14637531
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.02399168 RMS(Int)=  0.03175326 XScale=  1.07971486
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.02637677 RMS(Int)=  0.02238434 XScale=  1.01379431
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.03412022 RMS(Int)=  0.01041886 XScale=  0.94405547
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00682404 RMS(Int)=  0.01888190 XScale=  1.00088045
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00724411 RMS(Int)=  0.01501099 XScale=  0.98874207
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00579529 RMS(Int)=  0.01575740 XScale=  0.99124067
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00115906 RMS(Int)=  0.01824237 XScale=  0.99899956
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00023181 RMS(Int)=  0.01875350 XScale=  1.00050622
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00023221 RMS(Int)=  0.01862471 XScale=  1.00013323
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00023262 RMS(Int)=  0.01849552 XScale=  0.99976152
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00023303 RMS(Int)=  0.01836593 XScale=  0.99939112
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00023345 RMS(Int)=  0.01823594 XScale=  0.99902204
 RedQX1 iteration     6 Try  6 RMS(Cart)=  0.00023387 RMS(Int)=  0.01810555 XScale=  0.99865432
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00022452 RMS(Int)=  0.01811076 XScale=  0.99866905
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00004490 RMS(Int)=  0.01821089 XScale=  0.99895152
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000898 RMS(Int)=  0.01823093 XScale=  0.99900794
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000898 RMS(Int)=  0.01822592 XScale=  0.99899384
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000898 RMS(Int)=  0.01822592 XScale=  0.99899384
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000180 RMS(Int)=  0.01822993 XScale=  0.99900512
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000180 RMS(Int)=  0.01822892 XScale=  0.99900230
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00000180 RMS(Int)=  0.01822792 XScale=  0.99899948
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000180 RMS(Int)=  0.01822792 XScale=  0.99899948
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.01822872 XScale=  0.99900174
 RedQX1 iteration    13 Try  2 RMS(Cart)=  0.00000036 RMS(Int)=  0.01822852 XScale=  0.99900117
 RedQX1 iteration    13 Try  3 RMS(Cart)=  0.00000036 RMS(Int)=  0.01822832 XScale=  0.99900061
 RedQX1 iteration    13 Try  4 RMS(Cart)=  0.00000036 RMS(Int)=  0.01822812 XScale=  0.99900005
 RedQX1 iteration    13 Try  5 RMS(Cart)=  0.00000036 RMS(Int)=  0.01822792 XScale=  0.99899948
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.01822792 XScale=  0.99899948
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000007 RMS(Int)=  0.01822808 XScale=  0.99899993
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.01822812 XScale=  0.99900002
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00016846 RMS(Int)=  0.00019381 XScale=  5.01999466
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00016819 RMS(Int)=  0.00014843 XScale=  2.51503163
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00016814 RMS(Int)=  0.00010467 XScale=  1.68050369
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00016873 RMS(Int)=  0.00006512 XScale=  1.26370336
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00017227 RMS(Int)=  0.00004227 XScale=  1.01389207
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00002627 RMS(Int)=  0.00004115 XScale=  1.01477728
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000253 RMS(Int)=  0.00004107 XScale=  1.01491977
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39513   0.00051  -0.00008   0.00000  -0.00015  -6.39528
    Y1       -5.00423   0.00030  -0.00002   0.00000  -0.00002  -5.00425
    Z1        5.81251   0.00061   0.00001   0.00000   0.00001   5.81252
    X8       -3.86655  -0.00600   0.00012   0.00000   0.00020  -3.86634
    Y8        7.95300   0.01684  -0.00007   0.00000  -0.00015   7.95286
    Z8        5.10348   0.00476   0.00000   0.00000  -0.00001   5.10348
   X15        9.87689  -0.00037  -0.00004   0.00000  -0.00005   9.87683
   Y15        0.52814  -0.00082   0.00009   0.00000   0.00017   0.52831
   Z15        4.60240  -0.00039   0.00000   0.00000   0.00000   4.60240
    R1        2.94208  -0.00055  -0.00396   0.00000  -0.00375   2.93832
    R2        2.07068  -0.00045  -0.00102   0.00000  -0.00031   2.07038
    R3        2.07070   0.00034   0.00076   0.00000   0.00136   2.07206
    R4        2.07304  -0.00024  -0.00015   0.00000   0.00003   2.07307
    R5        2.84446  -0.00036  -0.00384   0.00000  -0.00473   2.83973
    R6        2.07012   0.00024   0.00019   0.00000   0.00031   2.07044
    R7        2.07600  -0.00042  -0.00069   0.00000  -0.00021   2.07579
    R8        2.61717  -0.00383  -0.00096   0.00000   0.00235   2.61952
    R9        2.66572  -0.00613  -0.01143   0.00000  -0.00800   2.65771
   R10        2.66703  -0.00025  -0.00351   0.00000  -0.00337   2.66366
   R11        2.05476  -0.00918  -0.01657   0.00000  -0.00726   2.04750
   R12        2.57720   0.00002  -0.00167   0.00000  -0.00199   2.57521
   R13        1.92577  -0.00359  -0.00715   0.00000  -0.00373   1.92204
   R14        2.56537  -0.00827  -0.01530   0.00000  -0.00983   2.55554
   R15        2.03971  -0.00187  -0.00398   0.00000  -0.00173   2.03799
   R16        3.68474   0.00652   0.02511   0.00000   0.02434   3.70907
   R17        3.12125  -0.04173  -0.17354   0.00000  -0.06846   3.05280
   R18        2.25924  -0.04979  -0.17471   0.00000  -0.06757   2.19167
   R19        2.08226  -0.00416  -0.01183   0.00000  -0.00270   2.07956
   R20        2.25577  -0.04970  -0.17114   0.00000  -0.06365   2.19212
   R21        2.85281  -0.00212  -0.00628   0.00000   0.00255   2.85536
   R22        2.25755  -0.04818  -0.17236   0.00000  -0.06683   2.19072
   R23        2.25376  -0.04767  -0.16669   0.00000  -0.06347   2.19029
   R24        2.63465  -0.01040  -0.01510   0.00000  -0.00330   2.63135
   R25        2.66276  -0.00454  -0.01185   0.00000  -0.00204   2.66072
   R26        2.65948  -0.00081   0.00517   0.00000   0.01272   2.67219
   R27        2.04503  -0.00471  -0.00708   0.00000  -0.00006   2.04496
   R28        2.58908  -0.00509  -0.00678   0.00000   0.00184   2.59092
   R29        1.93192  -0.00641  -0.01287   0.00000  -0.00421   1.92771
   R30        2.57215  -0.01171  -0.02366   0.00000  -0.01174   2.56041
   R31        2.04343  -0.00307  -0.00598   0.00000   0.00021   2.04365
   R32        3.71200   0.00081   0.03814   0.00000   0.04705   3.75905
   R33        2.91511   0.00011   0.00048   0.00000   0.00037   2.91548
   R34        2.07396  -0.00020  -0.00078   0.00000  -0.00027   2.07369
   R35        2.07335  -0.00022  -0.00043   0.00000  -0.00015   2.07320
   R36        2.06850  -0.00016  -0.00039   0.00000   0.00024   2.06873
   R37        2.84643   0.00012  -0.00111   0.00000   0.00040   2.84684
   R38        2.07865  -0.00019  -0.00052   0.00000  -0.00011   2.07854
   R39        2.07922  -0.00015  -0.00081   0.00000  -0.00055   2.07867
   R40        2.61994   0.00066   0.00189   0.00000   0.00477   2.62470
   R41        2.65616  -0.00049  -0.00237   0.00000  -0.00269   2.65347
   R42        2.66710  -0.00218  -0.00635   0.00000  -0.00397   2.66313
   R43        2.03607  -0.00047  -0.00051   0.00000  -0.00018   2.03589
   R44        2.57805  -0.00010   0.00041   0.00000   0.00000   2.57805
   R45        1.91952  -0.00050  -0.00111   0.00000  -0.00047   1.91905
   R46        2.55235  -0.00030  -0.00157   0.00000  -0.00109   2.55126
   R47        2.04064  -0.00058  -0.00183   0.00000  -0.00145   2.03919
   R48        3.64010   0.00359   0.07856   0.00000   0.07837   3.71847
   R49        2.05907  -0.07695  -0.19691   0.00000  -0.06930   1.98977
   R50        1.86262  -0.00665  -0.01653   0.00000   0.00494   1.86756
   R51        3.94455  -0.00940  -0.12488   0.00000  -0.06544   3.87911
    A1        1.91625  -0.00029  -0.00101   0.00000  -0.00080   1.91545
    A2        1.93877   0.00016   0.00087   0.00000   0.00086   1.93962
    A3        1.94673   0.00028   0.00328   0.00000   0.00284   1.94957
    A4        1.88532   0.00005   0.00012   0.00000   0.00007   1.88539
    A5        1.88138   0.00007  -0.00067   0.00000  -0.00066   1.88072
    A6        1.89341  -0.00028  -0.00273   0.00000  -0.00244   1.89097
    A7        1.96527   0.00015  -0.00366   0.00000  -0.00660   1.95867
    A8        1.90439  -0.00010   0.00544   0.00000   0.00614   1.91053
    A9        1.91555   0.00018  -0.00154   0.00000  -0.00085   1.91470
   A10        1.90740  -0.00059  -0.00794   0.00000  -0.00672   1.90068
   A11        1.91245   0.00031   0.00653   0.00000   0.00730   1.91975
   A12        1.85550   0.00003   0.00142   0.00000   0.00113   1.85663
   A13        2.30252  -0.00185  -0.00335   0.00000  -0.00319   2.29933
   A14        2.15153   0.00413   0.00306   0.00000   0.00022   2.15175
   A15        1.82791  -0.00231  -0.00078   0.00000   0.00189   1.82979
   A16        1.91393   0.00283  -0.00277   0.00000  -0.00504   1.90889
   A17        2.23638  -0.00497  -0.00003   0.00000   0.00241   2.23879
   A18        2.12817   0.00213   0.00719   0.00000   0.00729   2.13546
   A19        1.91331   0.00075   0.00149   0.00000  -0.00062   1.91269
   A20        2.18305  -0.00078  -0.00185   0.00000  -0.00007   2.18298
   A21        2.18682   0.00004   0.00029   0.00000   0.00064   2.18746
   A22        1.90695   0.00158  -0.00045   0.00000   0.00037   1.90732
   A23        2.17402  -0.00039   0.00188   0.00000  -0.00019   2.17383
   A24        2.20211  -0.00119  -0.00135   0.00000  -0.00009   2.20202
   A25        1.86227  -0.00282   0.00272   0.00000   0.00359   1.86586
   A26        2.14497   0.00450   0.00417   0.00000   0.00558   2.15055
   A27        2.27126  -0.00178  -0.01184   0.00000  -0.01407   2.25719
   A28        1.97286  -0.00548  -0.02941   0.00000  -0.01338   1.95948
   A29        1.85093   0.00917   0.05971   0.00000   0.02294   1.87387
   A30        1.97759  -0.00724  -0.02868   0.00000  -0.01401   1.96358
   A31        1.87739  -0.00072   0.00585   0.00000   0.00544   1.88283
   A32        1.90249   0.00425  -0.01071   0.00000  -0.00733   1.89515
   A33        1.87689   0.00067   0.00665   0.00000   0.00894   1.88583
   A34        1.88796   0.01167   0.07550   0.00000   0.05107   1.93903
   A35        1.94422  -0.00615  -0.03768   0.00000  -0.02425   1.91997
   A36        1.95151  -0.00678  -0.03460   0.00000  -0.01591   1.93560
   A37        1.91396  -0.00090  -0.00966   0.00000  -0.01435   1.89961
   A38        1.90225  -0.00039   0.01119   0.00000   0.00189   1.90415
   A39        1.86358   0.00243  -0.00771   0.00000   0.00003   1.86360
   A40        2.29002  -0.00092   0.00324   0.00000   0.00366   2.29368
   A41        2.16296   0.00322  -0.00097   0.00000  -0.00233   2.16063
   A42        1.83011  -0.00230  -0.00285   0.00000  -0.00184   1.82826
   A43        1.91158   0.00095  -0.00017   0.00000  -0.00038   1.91119
   A44        2.23224  -0.00044   0.00339   0.00000   0.00444   2.23668
   A45        2.13451  -0.00056   0.00076   0.00000   0.00008   2.13459
   A46        1.91084   0.00217   0.00398   0.00000   0.00245   1.91329
   A47        2.18092  -0.00088   0.00029   0.00000   0.00124   2.18216
   A48        2.19138  -0.00128  -0.00424   0.00000  -0.00366   2.18772
   A49        1.90601  -0.00113   0.00005   0.00000   0.00147   1.90747
   A50        2.17963   0.00010  -0.00644   0.00000  -0.00812   2.17151
   A51        2.19741   0.00103   0.00642   0.00000   0.00668   2.20408
   A52        1.86589   0.00030  -0.00070   0.00000  -0.00136   1.86453
   A53        2.10850  -0.00219  -0.00721   0.00000  -0.00969   2.09881
   A54        2.30582   0.00179   0.01066   0.00000   0.01397   2.31979
   A55        1.94871  -0.00024  -0.00127   0.00000  -0.00094   1.94777
   A56        1.94860  -0.00002  -0.00181   0.00000  -0.00196   1.94664
   A57        1.91504   0.00003   0.00072   0.00000   0.00062   1.91566
   A58        1.89704   0.00007   0.00076   0.00000   0.00051   1.89755
   A59        1.87373   0.00017   0.00159   0.00000   0.00145   1.87518
   A60        1.87785   0.00001   0.00019   0.00000   0.00050   1.87835
   A61        1.98047   0.00027  -0.00331   0.00000  -0.00099   1.97948
   A62        1.91308  -0.00009  -0.00406   0.00000  -0.00511   1.90798
   A63        1.90601  -0.00022   0.00213   0.00000   0.00201   1.90802
   A64        1.90441   0.00021   0.00058   0.00000  -0.00019   1.90422
   A65        1.90320  -0.00030   0.00249   0.00000   0.00196   1.90516
   A66        1.85227   0.00013   0.00257   0.00000   0.00258   1.85485
   A67        2.31010   0.00025   0.00067   0.00000   0.00422   2.31432
   A68        2.14437  -0.00040   0.00002   0.00000  -0.00355   2.14082
   A69        1.82868   0.00016  -0.00067   0.00000  -0.00065   1.82804
   A70        1.90795  -0.00008   0.00188   0.00000   0.00119   1.90914
   A71        2.24597   0.00006  -0.00263   0.00000  -0.00206   2.24392
   A72        2.12852   0.00005   0.00136   0.00000   0.00152   2.13004
   A73        1.91476  -0.00059  -0.00138   0.00000  -0.00108   1.91368
   A74        2.18649   0.00005  -0.00208   0.00000  -0.00229   2.18420
   A75        2.18185   0.00055   0.00353   0.00000   0.00345   2.18531
   A76        1.90534   0.00019   0.00150   0.00000   0.00269   1.90803
   A77        2.17177  -0.00040  -0.00451   0.00000  -0.00495   2.16681
   A78        2.20605   0.00021   0.00304   0.00000   0.00229   2.20834
   A79        1.86721   0.00037  -0.00064   0.00000  -0.00143   1.86578
   A80        2.23374  -0.00084  -0.00761   0.00000  -0.00120   2.23254
   A81        2.18218   0.00047   0.00813   0.00000   0.00253   2.18471
   A82        1.98210  -0.00692  -0.02678   0.00000  -0.00163   1.98046
   A83        2.29278   0.00127  -0.05211   0.00000  -0.03898   2.25380
   A84        2.00524   0.00589   0.08031   0.00000   0.04186   2.04710
   A85        2.26822  -0.00114  -0.11145   0.00000  -0.10616   2.16207
   A86        1.70169  -0.00067   0.03702   0.00000   0.03551   1.73720
   A87        1.59340   0.00573   0.16015   0.00000   0.17043   1.76383
   A88        1.65659   0.00059   0.09722   0.00000   0.09039   1.74698
   A89        1.53374   0.00099   0.06900   0.00000   0.05702   1.59076
   A90        2.89338  -0.00778  -0.36043   0.00000  -0.35676   2.53662
    D1       -3.13159  -0.00049  -0.01448   0.00000  -0.01390   3.13769
    D2        1.03055   0.00022  -0.00579   0.00000  -0.00530   1.02525
    D3       -0.99617   0.00013  -0.00974   0.00000  -0.00969  -1.00586
    D4        1.06742  -0.00047  -0.01452   0.00000  -0.01401   1.05340
    D5       -1.05363   0.00024  -0.00583   0.00000  -0.00541  -1.05904
    D6       -3.08035   0.00016  -0.00978   0.00000  -0.00980  -3.09016
    D7       -1.04728  -0.00042  -0.01390   0.00000  -0.01345  -1.06073
    D8        3.11486   0.00029  -0.00521   0.00000  -0.00485   3.11001
    D9        1.08814   0.00021  -0.00916   0.00000  -0.00924   1.07890
   D10       -1.45300   0.00115  -0.12121   0.00000  -0.11764  -1.57065
   D11        1.62673   0.00055  -0.14361   0.00000  -0.14054   1.48619
   D12        0.66633   0.00072  -0.12225   0.00000  -0.11888   0.54745
   D13       -2.53712   0.00011  -0.14465   0.00000  -0.14177  -2.67889
   D14        2.69302   0.00060  -0.12140   0.00000  -0.11725   2.57576
   D15       -0.51043  -0.00001  -0.14380   0.00000  -0.14015  -0.65058
   D16        3.06056   0.00040  -0.00941   0.00000  -0.01108   3.04948
   D17        0.02283   0.00025  -0.10606   0.00000  -0.10471  -0.08188
   D18       -0.02757   0.00074   0.00977   0.00000   0.00872  -0.01884
   D19       -3.06530   0.00060  -0.08687   0.00000  -0.08490   3.13299
   D20       -3.07327  -0.00003   0.00664   0.00000   0.00804  -3.06523
   D21        0.06311   0.00025   0.02391   0.00000   0.02418   0.08730
   D22        0.02075  -0.00054  -0.01076   0.00000  -0.00977   0.01098
   D23       -3.12606  -0.00027   0.00651   0.00000   0.00637  -3.11969
   D24        0.02474  -0.00071  -0.00534   0.00000  -0.00462   0.02013
   D25       -3.02247   0.00056   0.03604   0.00000   0.03700  -2.98547
   D26        3.07010  -0.00107   0.08421   0.00000   0.08211  -3.13098
   D27        0.02288   0.00019   0.12559   0.00000   0.12373   0.14661
   D28       -0.00601   0.00009   0.00786   0.00000   0.00730   0.00129
   D29       -3.13283  -0.00008  -0.01226   0.00000  -0.01255   3.13780
   D30        3.14081  -0.00018  -0.00948   0.00000  -0.00889   3.13192
   D31        0.01399  -0.00036  -0.02960   0.00000  -0.02874  -0.01475
   D32       -0.01117   0.00039  -0.00162   0.00000  -0.00175  -0.01292
   D33        3.02674  -0.00054  -0.04521   0.00000  -0.04523   2.98152
   D34        3.11535   0.00058   0.01888   0.00000   0.01850   3.13385
   D35       -0.12992  -0.00035  -0.02471   0.00000  -0.02498  -0.15490
   D36        1.15112  -0.00025  -0.07034   0.00000  -0.06929   1.08183
   D37        2.94686  -0.00042   0.04457   0.00000   0.03872   2.98558
   D38       -0.39027  -0.00634  -0.26013   0.00000  -0.25506  -0.64534
   D39       -1.87214   0.00126  -0.02016   0.00000  -0.01913  -1.89128
   D40       -0.07640   0.00108   0.09475   0.00000   0.08887   0.01247
   D41        2.86965  -0.00483  -0.20995   0.00000  -0.20491   2.66474
   D42       -1.10764   0.00219   0.05027   0.00000   0.03560  -1.07204
   D43        0.99712   0.00488   0.06282   0.00000   0.03546   1.03257
   D44        3.08081  -0.00079   0.00858   0.00000   0.00943   3.09024
   D45        3.12268   0.00028   0.02226   0.00000   0.02197  -3.13854
   D46       -1.05574   0.00297   0.03482   0.00000   0.02182  -1.03392
   D47        1.02794  -0.00270  -0.01942   0.00000  -0.00420   1.02375
   D48        1.06783  -0.00240  -0.00755   0.00000   0.00426   1.07210
   D49       -3.11059   0.00029   0.00500   0.00000   0.00412  -3.10647
   D50       -1.02690  -0.00538  -0.04924   0.00000  -0.02190  -1.04880
   D51        0.70175  -0.00023   0.48375   0.00000   0.50449   1.20623
   D52       -2.42260   0.00034   0.51175   0.00000   0.53061  -1.89199
   D53       -1.42177   0.00058   0.48858   0.00000   0.51141  -0.91037
   D54        1.73707   0.00115   0.51657   0.00000   0.53753   2.27459
   D55        2.82710  -0.00161   0.49697   0.00000   0.51833  -2.93776
   D56       -0.29724  -0.00104   0.52496   0.00000   0.54445   0.24720
   D57       -3.10347   0.00114   0.00830   0.00000   0.00538  -3.09809
   D58       -0.06694   0.00062   0.07198   0.00000   0.06989   0.00295
   D59        0.02332   0.00069  -0.01572   0.00000  -0.01708   0.00624
   D60        3.05985   0.00017   0.04795   0.00000   0.04743   3.10728
   D61        3.11541  -0.00140  -0.01295   0.00000  -0.01005   3.10536
   D62       -0.03638  -0.00050  -0.00734   0.00000  -0.00612  -0.04250
   D63       -0.01276  -0.00095   0.00870   0.00000   0.01015  -0.00260
   D64        3.11863  -0.00005   0.01431   0.00000   0.01409   3.13272
   D65       -0.02557  -0.00029   0.01709   0.00000   0.01789  -0.00768
   D66        3.04282  -0.00143   0.08019   0.00000   0.08164   3.12446
   D67       -3.06911   0.00020  -0.04240   0.00000  -0.04244  -3.11155
   D68       -0.00071  -0.00095   0.02069   0.00000   0.02131   0.02059
   D69       -0.00279   0.00082   0.00168   0.00000   0.00065  -0.00214
   D70       -3.12721   0.00065   0.00002   0.00000  -0.00107  -3.12828
   D71       -3.13411  -0.00010  -0.00399   0.00000  -0.00333  -3.13744
   D72        0.02466  -0.00026  -0.00565   0.00000  -0.00506   0.01961
   D73        0.01716  -0.00038  -0.01138   0.00000  -0.01122   0.00593
   D74       -3.03966   0.00120  -0.08436   0.00000  -0.08485  -3.12451
   D75        3.14135  -0.00022  -0.00984   0.00000  -0.00964   3.13171
   D76        0.08454   0.00135  -0.08282   0.00000  -0.08327   0.00126
   D77       -0.78558  -0.00037   0.13963   0.00000   0.12589  -0.65970
   D78       -2.60180   0.00035   0.05307   0.00000   0.04329  -2.55851
   D79        0.78365   0.00798   0.38130   0.00000   0.37446   1.15811
   D80        2.26154  -0.00199   0.22098   0.00000   0.20800   2.46954
   D81        0.44532  -0.00127   0.13443   0.00000   0.12540   0.57073
   D82       -2.45241   0.00636   0.46266   0.00000   0.45658  -1.99583
   D83       -1.06973   0.00032  -0.00056   0.00000  -0.00088  -1.07061
   D84        3.07968  -0.00007   0.00395   0.00000   0.00380   3.08347
   D85        1.05730  -0.00005   0.00194   0.00000   0.00244   1.05974
   D86        1.05794   0.00023  -0.00178   0.00000  -0.00228   1.05566
   D87       -1.07584  -0.00017   0.00273   0.00000   0.00239  -1.07345
   D88       -3.09821  -0.00014   0.00072   0.00000   0.00103  -3.09718
   D89        3.13823   0.00025  -0.00221   0.00000  -0.00250   3.13574
   D90        1.00446  -0.00015   0.00230   0.00000   0.00217   1.00663
   D91       -1.01792  -0.00012   0.00029   0.00000   0.00081  -1.01710
   D92        0.07289  -0.00017   0.00510   0.00000   0.00603   0.07892
   D93       -3.05899  -0.00120  -0.00013   0.00000   0.00164  -3.05735
   D94        2.21148   0.00006  -0.00196   0.00000  -0.00136   2.21012
   D95       -0.92041  -0.00097  -0.00719   0.00000  -0.00575  -0.92615
   D96       -2.05571   0.00016   0.00280   0.00000   0.00269  -2.05301
   D97        1.09559  -0.00087  -0.00243   0.00000  -0.00169   1.09390
   D98        3.11098   0.00016   0.01980   0.00000   0.02123   3.13221
   D99        0.01069  -0.00056  -0.00600   0.00000  -0.00557   0.00512
   D100      -0.03904   0.00106   0.02435   0.00000   0.02503  -0.01402
   D101      -3.13933   0.00033  -0.00145   0.00000  -0.00177  -3.14111
   D102      -3.11760  -0.00012  -0.01807   0.00000  -0.01927  -3.13687
   D103       0.01039   0.00007  -0.00931   0.00000  -0.00962   0.00076
   D104       0.03141  -0.00091  -0.02207   0.00000  -0.02264   0.00877
   D105      -3.12379  -0.00072  -0.01331   0.00000  -0.01299  -3.13678
   D106       0.03321  -0.00086  -0.01828   0.00000  -0.01884   0.01437
   D107      -3.09756  -0.00003  -0.00977   0.00000  -0.01155  -3.10911
   D108       3.13680  -0.00019   0.00542   0.00000   0.00578  -3.14060
   D109       0.00603   0.00064   0.01393   0.00000   0.01307   0.01911
   D110      -0.01174   0.00040   0.01142   0.00000   0.01167  -0.00007
   D111       3.13758   0.00007   0.00492   0.00000   0.00587  -3.13974
   D112      -3.13977   0.00020   0.00271   0.00000   0.00207  -3.13770
   D113       0.00955  -0.00012  -0.00379   0.00000  -0.00373   0.00582
   D114      -0.01285   0.00027   0.00405   0.00000   0.00422  -0.00863
   D115       3.11832  -0.00054  -0.00437   0.00000  -0.00284   3.11548
   D116       3.12082   0.00060   0.01070   0.00000   0.01016   3.13098
   D117      -0.03119  -0.00021   0.00228   0.00000   0.00310  -0.02810
   D118      -1.38171  -0.00024   0.05273   0.00000   0.05258  -1.32914
   D119       0.91190  -0.00142  -0.02399   0.00000  -0.02172   0.89019
   D120       2.67182  -0.00149   0.10779   0.00000   0.08665   2.75847
   D121       1.77252   0.00073   0.06281   0.00000   0.06114   1.83366
   D122      -2.21705  -0.00045  -0.01391   0.00000  -0.01316  -2.23020
   D123      -0.45713  -0.00052   0.11788   0.00000   0.09521  -0.36192
   D124      -0.13606  -0.00358  -0.66165   0.00000  -0.69276  -0.82882
   D125      -2.40399  -0.00227  -0.57086   0.00000  -0.60455  -3.00854
   D126       2.10424  -0.00263  -0.73270   0.00000  -0.74424   1.36000
   D127       2.91465  -0.00038  -0.51681   0.00000  -0.53227   2.38238
   D128       0.64673   0.00093  -0.42602   0.00000  -0.44407   0.20266
   D129      -1.12823   0.00057  -0.58786   0.00000  -0.58376  -1.71199
         Item               Value     Threshold  Converged?
 Maximum Force            0.076954     0.000015     NO 
 RMS     Force            0.008402     0.000010     NO 
 Maximum Displacement     2.694849     0.000060     NO 
 RMS     Displacement     0.446392     0.000040     NO 
 Predicted change in Energy=-1.183851D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384238   -2.648136    3.075852
      2          6           0       -3.121994   -3.329383    1.702962
      3          6           0       -1.908804   -2.771137    1.013979
      4          6           0       -1.754635   -1.718144    0.125744
      5          7           0       -0.601698   -3.226506    1.263139
      6          6           0        0.287826   -2.466742    0.564156
      7          7           0       -0.383288   -1.524792   -0.136655
      8          6           0       -2.045980    4.208471    2.700644
      9          6           0       -1.908879    4.610180    1.141933
     10          6           0       -0.962327    3.678551    0.421379
     11          6           0       -1.075209    2.333068    0.081016
     12          7           0        0.321660    4.053140   -0.018508
     13          6           0        0.944669    2.974847   -0.592040
     14          7           0        0.118166    1.902324   -0.543400
     15          6           0        5.226595    0.279568    2.435483
     16          6           0        5.541395   -0.151125    0.987843
     17          6           0        4.317681   -0.259275    0.115881
     18          6           0        2.977121    0.028924    0.337190
     19          7           0        4.368246   -0.730825   -1.205760
     20          6           0        3.116356   -0.712179   -1.747605
     21          7           0        2.240368   -0.245645   -0.832357
     22          1           0       -4.277200   -3.081582    3.539612
     23          1           0       -3.552434   -1.571161    2.957026
     24          1           0       -2.544740   -2.792271    3.767170
     25          1           0       -3.993881   -3.190749    1.054124
     26          1           0       -3.009151   -4.413050    1.842782
     27          1           0       -2.523414   -1.099278   -0.321402
     28          1           0       -0.360528   -4.009935    1.865274
     29          1           0        1.357216   -2.605118    0.582200
     30          1           0       -2.476179    3.140905    2.843201
     31          1           0       -2.747146    4.919738    3.162677
     32          1           0       -1.036528    4.279058    3.267804
     33          1           0       -2.946402    4.561422    0.627053
     34          1           0       -1.529435    5.699361    1.027439
     35          1           0       -1.902174    1.662030    0.273062
     36          1           0        0.722254    4.986935    0.071823
     37          1           0        1.946049    2.993174   -1.000011
     38          1           0        4.759713    1.272069    2.469175
     39          1           0        4.563775   -0.438492    2.934148
     40          1           0        6.153477    0.333141    3.015523
     41          1           0        6.060587   -1.120700    1.001401
     42          1           0        6.242409    0.567682    0.538553
     43          1           0        2.511438    0.415199    1.228598
     44          1           0        5.209567   -1.035678   -1.685885
     45          1           0        2.886923   -1.028242   -2.753542
     46          8           0       -1.154100    0.262456   -2.549857
     47          1           0       -1.612889   -0.458160   -3.165413
     48          1           0       -1.452974    1.186071   -2.735026
     49         27           0        0.313665    0.013695   -1.136521
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554894   0.000000
     3  C    2.538376   1.502720   0.000000
     4  C    3.496230   2.636926   1.386190   0.000000
     5  N    3.370900   2.560453   1.406402   2.213162   0.000000
     6  C    4.452592   3.697013   2.262782   2.219066   1.362745
     7  N    4.537379   3.760486   2.281345   1.409551   2.214262
     8  C    6.996054   7.679350   7.181823   6.468366   7.709166
     9  C    7.655056   8.051278   7.382427   6.411250   7.945883
    10  C    7.275909   7.444311   6.545646   5.462552   6.965517
    11  C    6.254043   6.235655   5.255304   4.108034   5.703551
    12  N    8.259289   8.326096   7.253397   6.135107   7.449058
    13  C    7.988166   7.845260   6.613467   5.461284   6.655052
    14  N    6.787673   6.550996   5.326845   4.130730   5.485133
    15  C    9.117454   9.124694   7.889322   7.619929   6.901880
    16  C    9.500619   9.255648   7.897507   7.512045   6.875416
    17  C    8.589973   8.203241   6.773858   6.245112   5.858409
    18  C    7.425215   7.095264   5.671918   5.048413   4.925764
    19  N    9.061418   8.444931   6.963582   6.343294   6.084754
    20  C    8.322943   7.594286   6.092445   5.314881   5.404660
    21  N    7.258254   6.685223   5.196412   4.364202   4.621036
    22  H    1.095595   2.183847   3.476276   4.458339   4.325811
    23  H    1.096488   2.202113   2.813698   3.357059   3.783684
    24  H    1.097020   2.209676   2.825761   3.877886   3.199085
    25  H    2.180247   1.095627   2.127260   2.836314   3.398805
    26  H    2.185423   1.098461   2.143258   3.432863   2.745852
    27  H    3.831620   3.070785   2.226231   1.083493   3.275494
    28  H    3.530272   2.848718   2.157889   3.197156   1.017099
    29  H    5.357381   4.673755   3.298618   3.267827   2.164981
    30  H    5.864443   6.601656   6.214517   5.613872   6.823064
    31  H    7.595139   8.385659   8.029276   7.366785   8.635535
    32  H    7.316734   8.042778   7.452908   6.808425   7.780825
    33  H    7.626666   7.965753   7.415709   6.411285   8.158067
    34  H    8.793008   9.192976   8.479000   7.475504   8.977046
    35  H    5.350670   5.333552   4.494661   3.386598   5.154539
    36  H    9.175063   9.305913   8.246079   7.148146   8.404326
    37  H    8.766356   8.542005   7.221034   6.095811   7.092057
    38  H    9.058697   9.158698   7.933110   7.541205   7.101861
    39  H    8.250668   8.303260   7.143009   7.031853   6.103066
    40  H    9.992980  10.058392   8.868094   8.665842   7.834176
    41  H    9.789848   9.470494   8.138507   7.886787   6.992065
    42  H   10.461917  10.209555   8.821339   8.327553   7.858924
    43  H    6.896040   6.781038   5.453196   4.895592   4.791119
    44  H    9.956286   9.282256   7.808476   7.228269   6.875120
    45  H    8.713974   7.827053   6.342783   5.505481   5.756437
    46  O    6.715181   5.904268   4.740589   3.382641   5.197782
    47  H    6.847412   5.849991   4.785890   3.526948   5.319616
    48  H    7.224765   6.547572   5.470129   4.087722   6.015050
    49  Co   6.205152   5.571587   4.161647   2.978329   4.134629
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352332   0.000000
     8  C    7.387130   6.609471   0.000000
     9  C    7.432508   6.449814   1.615471   0.000000
    10  C    6.272790   5.265118   2.578792   1.510991   0.000000
    11  C    5.012930   3.925458   3.364815   2.646846   1.392449
    12  N    6.545953   5.623543   3.608827   2.575310   1.407991
    13  C    5.601707   4.713554   4.616013   3.718026   2.271310
    14  N    4.510455   3.487409   4.530525   3.779120   2.291996
    15  C    5.952774   6.429805   8.270244   8.446447   7.342510
    16  C    5.756872   6.184927   8.916727   8.843097   7.568732
    17  C    4.616664   4.874876   8.193774   7.970849   6.593806
    18  C    3.675890   3.732413   6.948818   6.746000   5.370858
    19  N    4.774498   4.934617   8.988822   8.569732   7.106700
    20  C    4.052568   3.937385   8.405321   7.869557   6.373277
    21  N    3.270464   3.000631   7.119973   6.685291   5.218086
    22  H    5.483688   5.576835   7.669881   8.397679   8.149304
    23  H    4.612537   4.429052   5.978233   6.648670   6.379470
    24  H    4.288205   4.638775   7.099058   7.879878   7.454522
    25  H    4.370043   4.150874   7.826481   8.075236   7.535116
    26  H    4.036467   4.376685   8.717468   9.117043   8.466634
    27  H    3.249192   2.189826   6.126410   5.925953   5.080982
    28  H    2.120075   3.191266   8.430942   8.787890   7.846007
    29  H    1.078456   2.170993   7.905349   7.939849   6.700048
    30  H    6.654282   5.918485   1.159780   2.318385   2.906206
    31  H    8.397824   7.616126   1.100458   2.209507   3.498690
    32  H    7.387113   6.760306   1.160020   2.321630   2.910025
    33  H    7.736877   6.647917   2.288037   1.159281   2.181356
    34  H    8.378681   7.406561   2.299824   1.159052   2.184626
    35  H    4.682691   3.553972   3.521107   3.073528   2.229724
    36  H    7.482541   6.608198   3.896130   2.865300   2.161451
    37  H    5.916671   5.155890   5.577463   4.697138   3.308888
    38  H    6.132338   6.408060   7.415759   7.574607   6.536540
    39  H    5.292863   5.923117   8.083171   8.402165   7.334975
    40  H    6.946538   7.491157   9.074603   9.316919   8.279856
    41  H    5.943717   6.556065   9.849057   9.817084   8.525876
    42  H    6.683221   6.980989   9.307383   9.118627   7.848532
    43  H    3.700204   3.742582   6.109492   6.094636   4.834058
    44  H    5.597692   5.824034   9.969237   9.515490   8.047160
    45  H    4.453280   4.217693   9.028003   8.364584   6.859355
    46  O    4.384603   3.100314   6.628290   5.753409   4.531526
    47  H    4.642930   3.438458   7.508370   6.657996   5.513682
    48  H    5.220922   3.904425   6.247644   5.192609   4.051677
    49  Co   3.007580   1.962757   6.155315   5.590951   4.181672
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.218061   0.000000
    13  C    2.223688   1.371056   0.000000
    14  N    1.414064   2.223271   1.354909   0.000000
    15  C    7.033712   6.657350   5.896212   6.132140   0.000000
    16  C    7.125517   6.777479   5.779067   5.997731   1.542808
    17  C    5.983704   5.880745   4.726299   4.768972   2.548926
    18  C    4.668627   4.834492   3.697674   3.529687   3.086388
    19  N    6.377651   6.377362   5.082276   5.043350   3.875088
    20  C    5.494233   5.788642   4.432349   4.156307   4.789039
    21  N    4.298495   4.777378   3.479678   3.033317   4.457822
    22  H    7.178653   9.204020   9.001044   7.799330  10.140934
    23  H    5.445281   7.449508   7.313412   6.147470   8.987132
    24  H    6.482003   8.331102   8.027349   6.907338   8.461869
    25  H    6.322827   8.499904   8.069307   6.737983   9.948288
    26  H    7.235611   9.286285   8.725943   7.440291   9.497340
    27  H    3.747031   5.893523   5.357177   4.004603   8.340520
    28  H    6.627823   8.308261   7.518584   6.402005   7.066888
    29  H    5.527527   6.765030   5.717084   4.808249   5.169929
    30  H    3.200779   4.104808   4.850841   4.442271   8.227163
    31  H    4.356933   4.504275   5.613376   5.572235   9.254217
    32  H    3.734165   3.563083   4.530397   4.637613   7.477659
    33  H    2.960588   3.369767   4.375367   4.222835   9.402264
    34  H    3.526183   2.688977   4.020805   4.427145   8.775003
    35  H    1.082149   3.278393   3.252139   2.192287   7.576715
    36  H    3.205303   1.020102   2.130418   3.202850   6.930749
    37  H    3.276028   2.173825   1.081452   2.177063   5.470672
    38  H    6.393382   5.798209   5.179290   5.569272   1.097348
    39  H    6.900728   6.847516   6.097771   6.110336   1.097090
    40  H    8.053877   7.553398   6.864750   7.180059   1.094726
    41  H    7.980927   7.793851   6.744270   6.843790   2.170918
    42  H    7.541449   6.893040   5.927793   6.360680   2.170997
    43  H    4.226015   4.425496   3.510169   3.328554   2.974398
    44  H    7.346345   7.250369   5.955683   5.988280   4.326180
    45  H    5.918751   6.315175   4.946632   4.597713   5.840412
    46  O    3.348903   4.791126   3.949044   2.886814   8.097356
    47  H    4.315015   5.830723   4.994887   3.929807   8.870897
    48  H    3.064049   4.329998   3.679783   2.790111   8.495443
    49  Co   2.964938   4.191317   3.076207   1.989204   6.080031
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506482   0.000000
    18  C    2.651654   1.388934   0.000000
    19  N    2.554256   1.404156   2.212044   0.000000
    20  C    3.698415   2.262938   2.216978   1.364248   0.000000
    21  N    3.770788   2.283544   1.409267   2.214203   1.350070
    22  H   10.559541   9.672607   8.517977  10.138459   9.393263
    23  H    9.412327   8.469466   7.215186   8.987331   8.206349
    24  H    8.949072   8.175623   7.086244   8.761791   8.172364
    25  H   10.008257   8.863177   7.712015   9.004637   8.034206
    26  H    9.592016   8.597588   7.604828   8.790813   8.006820
    27  H    8.225221   6.906331   5.653537   6.957933   5.830172
    28  H    7.105842   6.246076   5.457777   6.522662   6.001400
    29  H    4.867647   3.805889   3.101984   3.971912   3.479337
    30  H    8.863481   8.071928   6.760399   8.844802   8.197451
    31  H    9.957081   9.274530   8.041807  10.081711   9.497895
    32  H    8.251897   7.694065   6.539229   8.621095   8.204463
    33  H    9.714986   8.733116   7.464294   9.212554   8.378956
    34  H    9.177493   8.397919   7.275943   9.006503   8.389999
    35  H    7.694489   6.511737   5.145743   6.872469   5.908097
    36  H    7.103723   6.360169   5.453139   6.900598   6.443753
    37  H    5.173460   4.177113   3.411450   4.447194   3.957039
    38  H    2.197920   2.842252   3.044405   4.203567   4.941568
    39  H    2.196912   2.834662   3.078984   4.154821   4.908028
    40  H    2.172704   3.482674   4.165963   4.705135   5.744926
    41  H    1.099918   2.136333   3.357168   2.808484   4.048755
    42  H    1.099985   2.137074   3.315556   2.870756   4.078820
    43  H    3.091815   2.226110   1.077347   3.269129   3.239551
    44  H    2.835730   2.155139   3.195312   1.015517   2.118960
    45  H    4.670494   3.297267   3.267776   2.162961   1.079094
    46  O    7.583932   6.108908   5.045450   5.769706   4.453125
    47  H    8.278139   6.780716   5.794279   6.299886   4.943730
    48  H    8.035486   6.596754   5.513913   6.316625   5.045506
    49  Co   5.645286   4.204185   3.044019   4.122952   2.958952
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.344779   0.000000
    23  H    7.047905   1.773715   0.000000
    24  H    7.109023   1.771130   1.778452   0.000000
    25  H    7.148308   2.503964   2.537515   3.101519   0.000000
    26  H    7.216722   2.501997   3.100489   2.558491   1.756615
    27  H    4.866558   4.681102   3.468378   4.425281   2.903205
    28  H    5.311473   4.359538   4.162669   3.141767   3.811862
    29  H    2.889298   6.381218   5.550993   5.040270   5.403695
    30  H    6.871991   6.515214   4.834754   6.005081   6.752338
    31  H    8.216858   8.155014   6.543893   7.738311   8.472328
    32  H    6.929812   8.047040   6.375846   7.247604   8.333327
    33  H    7.220827   8.286708   6.588218   8.006152   7.834268
    34  H    7.281026   9.537619   7.789500   8.980244   9.225414
    35  H    4.692742   6.230004   4.514481   5.697586   5.341794
    36  H    5.522871  10.105497   8.343020   9.211129   9.491121
    37  H    3.256482   9.810181   8.168513   8.738683   8.817207
    38  H    4.421614  10.087908   8.798507   8.459236   9.926959
    39  H    4.429670   9.247451   8.194896   7.534268   9.183839
    40  H    5.518477  10.987903   9.891131   9.273195  10.919421
    41  H    4.326946  10.823928   9.820263   9.192132  10.265487
    42  H    4.307811  11.531941  10.313225   9.946217  10.916651
    43  H    2.181222   7.978337   6.610872   6.503626   7.439925
    44  H    3.188856  11.022263   9.930560   9.641095   9.841516
    45  H    2.172889   9.754212   8.623843   8.668013   8.155993
    46  O    3.838018   7.616952   6.280120   7.153325   5.742618
    47  H    4.509534   7.677124   6.518041   7.374085   5.562432
    48  H    4.394398   8.096925   6.664046   7.700501   6.322217
    49  Co   1.967729   7.247275   5.849411   6.331675   5.798477
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.987571   0.000000
    28  H    2.679219   4.234567   0.000000
    29  H    4.891099   4.259500   2.563285   0.000000
    30  H    7.638530   5.291134   7.521093   7.268000   0.000000
    31  H    9.429300   6.958262   9.333716   8.951430   1.827494
    32  H    9.026332   6.634737   8.433948   7.767519   1.883686
    33  H    9.056660   5.755172   9.038147   8.359571   2.674003
    34  H   10.252571   7.002061   9.815230   8.803145   3.277043
    35  H    6.371500   2.892084   6.089581   5.378451   3.020293
    36  H   10.267396   6.908762   9.237563   7.635636   4.617179
    37  H    9.353483   6.097932   7.910353   5.847306   5.860734
    38  H    9.647186   8.151966   7.381133   5.492744   7.482684
    39  H    8.621915   7.827101   6.176282   4.528571   7.898184
    40  H   10.385345   9.406133   7.913130   6.128502   9.076573
    41  H    9.685435   8.685352   7.093988   4.949841   9.717503
    42  H   10.587732   8.964259   8.143313   5.825262   9.377988
    43  H    7.359764   5.481412   5.313695   3.297328   5.908701
    44  H    9.560620   7.852698   7.244507   4.737928   9.850236
    45  H    8.206510   5.932293   6.385130   3.994210   8.801601
    46  O    6.678087   2.948788   6.194874   4.933505   6.254473
    47  H    6.532436   3.054256   6.284212   5.241713   7.057052
    48  H    7.397849   3.492025   7.025288   5.768385   5.998745
    49  Co   6.285970   3.154702   5.065067   3.301694   5.779347
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.829682   0.000000
    33  H    2.568556   3.271225   0.000000
    34  H    2.578735   2.698046   1.860916   0.000000
    35  H    4.435821   4.070216   3.101966   4.124083   0.000000
    36  H    4.647002   3.716006   3.734753   2.547716   4.240651
    37  H    6.562446   5.363162   5.389139   4.849019   4.266319
    38  H    8.374924   6.578464   8.578896   7.825145   7.025362
    39  H    9.067106   7.330075   9.312604   8.856409   7.300827
    40  H   10.013970   8.205490  10.314598   9.579975   8.612813
    41  H   10.896520   9.201250  10.656101  10.204035   8.466382
    42  H   10.326592   8.614293  10.019583   9.326023   8.222063
    43  H    7.189175   5.628129   6.880483   6.655185   4.684828
    44  H   11.058245   9.581187  10.158594   9.906413   7.854423
    45  H   10.105585   8.934065   8.757879   8.891607   6.271630
    46  O    7.540630   7.070508   5.637926   6.519038   3.238408
    47  H    8.381708   8.009975   6.430960   7.449969   4.049938
    48  H    7.099158   6.765645   4.992684   5.876374   3.078459
    49  Co   7.205617   6.278090   5.866860   6.356613   3.100624
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.573244   0.000000
    38  H    5.987370   4.786873   0.000000
    39  H    7.237780   5.840071   1.783426   0.000000
    40  H    7.734426   6.395524   1.767105   1.768951   0.000000
    41  H    8.164871   6.152969   3.093862   2.537985   2.485753
    42  H    7.086589   5.168065   2.534137   3.093392   2.489637
    43  H    5.043816   3.454318   2.707027   2.801745   4.057620
    44  H    7.713454   5.229973   4.774158   4.703018   4.986768
    45  H    6.989338   4.486859   6.006292   5.958981   6.768001
    46  O    5.719669   4.412456   7.821968   7.953599   9.185811
    47  H    6.751419   5.409872   8.680572   8.680796   9.957236
    48  H    5.201594   4.222470   8.104849   8.424964   9.573630
    49  Co   5.134215   3.400089   5.861048   5.902394   7.172511
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760091   0.000000
    43  H    3.873895   3.797309   0.000000
    44  H    2.820100   2.930128   4.228374   0.000000
    45  H    4.917345   4.964288   4.252287   2.556290   0.000000
    46  O    8.159428   8.021209   5.266519   6.551935   4.247030
    47  H    8.756913   8.745138   6.089348   7.004887   4.554443
    48  H    8.702625   8.385562   5.658721   7.101149   4.872190
    49  Co   6.235758   6.185692   3.253490   5.037146   3.212795
                   46         47         48         49
    46  O    0.000000
    47  H    1.052941   0.000000
    48  H    0.988271   1.707133   0.000000
    49  Co   2.052738   2.837369   2.655315   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.480959   -2.619307    2.011882
      2          6           0       -4.029941   -3.269401    0.673355
      3          6           0       -2.674963   -2.788678    0.236201
      4          6           0       -2.286388   -1.720363   -0.557044
      5          7           0       -1.471106   -3.359393    0.686733
      6          6           0       -0.416790   -2.650837    0.193337
      7          7           0       -0.879656   -1.631675   -0.565521
      8          6           0       -2.587064    4.112202    2.223340
      9          6           0       -2.144508    4.557758    0.734928
     10          6           0       -1.157191    3.577915    0.144839
     11          6           0       -1.308116    2.259689   -0.277554
     12          7           0        0.209064    3.860795   -0.044279
     13          6           0        0.841738    2.756292   -0.553781
     14          7           0       -0.058232    1.754757   -0.704650
     15          6           0        4.300917   -0.392548    3.035676
     16          6           0        4.835610   -0.794735    1.645494
     17          6           0        3.782376   -0.769421    0.568672
     18          6           0        2.449276   -0.379578    0.566456
     19          7           0        4.032294   -1.195035   -0.745880
     20          6           0        2.902059   -1.053151   -1.496619
     21          7           0        1.914392   -0.549434   -0.726247
     22          1           0       -5.472243   -2.994020    2.289869
     23          1           0       -4.544056   -1.528495    1.920045
     24          1           0       -3.791388   -2.857503    2.831154
     25          1           0       -4.759278   -3.035553   -0.110088
     26          1           0       -4.025398   -4.363064    0.775820
     27          1           0       -2.914526   -1.024132   -1.099873
     28          1           0       -1.400585   -4.181519    1.281398
     29          1           0        0.618813   -2.877767    0.391065
     30          1           0       -3.114587    3.079397    2.234363
     31          1           0       -3.304051    4.861712    2.590997
     32          1           0       -1.692512    4.078317    2.961091
     33          1           0       -3.074285    4.613798    0.044779
     34          1           0       -1.670163    5.615265    0.743717
     35          1           0       -2.204012    1.652804   -0.267208
     36          1           0        0.655989    4.754335    0.161762
     37          1           0        1.898325    2.706582   -0.778927
     38          1           0        3.911247    0.633282    3.037317
     39          1           0        3.507869   -1.071019    3.373845
     40          1           0        5.110885   -0.437017    3.770795
     41          1           0        5.269895   -1.803783    1.700618
     42          1           0        5.657383   -0.120479    1.362592
     43          1           0        1.862400    0.011135    1.381070
     44          1           0        4.920483   -1.550729   -1.086288
     45          1           0        2.832631   -1.312263   -2.541839
     46          8           0       -1.071638    0.300005   -2.982895
     47          1           0       -1.466027   -0.357264   -3.704794
     48          1           0       -1.262612    1.251314   -3.170564
     49         27           0        0.097751   -0.120685   -1.349101
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1933613      0.1699992      0.1209575
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2168.6957784835 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13191 LenP2D=   51988.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.56D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Lowest energy guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999944   -0.002043   -0.003191    0.009910 Ang=  -1.22 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.985067    0.005523    0.014963   -0.171430 Ang=  19.83 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3731 S= 0.7740
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -3.33D-03 DF= -1.77D-08 DXR=  8.40D-03 DFR=  7.05D-05 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.97D-05 Max=2.18D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.46D-05 Max=9.70D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.46D-05 Max=1.01D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.03D-05 Max=3.16D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.89D-06 Max=4.05D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.65D-06 Max=3.96D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.94D-06 Max=5.62D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.41D-06 Max=3.67D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.91D-06 Max=3.37D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.38D-06 Max=2.61D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.45D-06 Max=1.50D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.51D-06 Max=1.06D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.92D-06 Max=9.90D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.24D-06 Max=3.79D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.20D-06 Max=3.18D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.60D-07 Max=3.77D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.23D-07 Max=2.95D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.67D-07 Max=2.05D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.83D-07 Max=1.07D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.10D-07 Max=7.98D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.35D-07 Max=4.25D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.33D-07 Max=6.67D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.14D-07 Max=6.28D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.41D-08 Max=4.56D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.25D-08 Max=1.69D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.20D-08 Max=1.69D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.01D-08 Max=9.63D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=9.81D-09 Max=3.43D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=7.21D-09 Max=3.30D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=4.51D-09 Max=2.43D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=3.83D-09 Max=1.78D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -2.26D-03 DF= -4.82D-10 DXR=  2.27D-03 DFR=  5.15D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.56D-07 Max=5.76D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.09D-07 Max=4.00D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.79D-07 Max=1.90D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.79D-07 Max=1.24D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.93D-07 Max=1.74D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.53D-07 Max=9.15D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.01D-07 Max=4.36D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.13D-08 Max=3.51D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.48D-08 Max=2.67D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.58D-08 Max=2.03D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.33D-08 Max=2.28D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.69D-08 Max=1.21D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.80D-08 Max=9.36D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.27D-08 Max=7.70D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.30D-08 Max=7.72D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.78D-09 Max=6.18D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.21D-09 Max=3.88D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.35D-09 Max=1.66D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.34D-09 Max=1.13D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.82D-09 Max=1.50D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.47D-09 Max=9.57D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.70D-09 Max=9.76D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.08D-09 Max=5.36D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.18D-10 Max=4.57D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.80D-10 Max=2.86D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.62D-10 Max=2.90D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.02D-10 Max=1.16D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.16D-10 Max=4.31D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=9.15D-11 Max=3.81D-09 NDo=     1
 Linear equations converged to 3.956D-10 3.956D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.51749304     a.u. after    9 cycles
            Convg  =    0.1229D-06                    76 Fock formations.
              S**2 =  1.3743                  -V/T =  2.0601
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3743 S= 0.7745
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.3743,   after     0.7540
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13191 LenP2D=   51988.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000067448   -0.000121181    0.000138622
      3        6           0.000020233   -0.000031985   -0.001142481
      4        6          -0.001265281    0.000619000    0.000734084
      5        7          -0.000744415    0.000702941   -0.000077765
      6        6          -0.000294505    0.001915865   -0.000776781
      7        7           0.000843243   -0.003463615   -0.000329852
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.012048571    0.012240894    0.002919982
     10        6           0.000582721   -0.001351664   -0.002639320
     11        6           0.002237132    0.003867946    0.000102057
     12        7          -0.000871470   -0.003116768   -0.000536101
     13        6          -0.002403572   -0.002069244    0.002405481
     14        7           0.000528498    0.006791726   -0.000235811
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000192148   -0.000198908    0.000116365
     17        6          -0.001390800   -0.001121577    0.000956636
     18        6           0.001141208    0.001480584   -0.000966882
     19        7           0.000240491    0.000493774   -0.000564521
     20        6          -0.000346671    0.000080074   -0.000478510
     21        7           0.000934264   -0.000521561    0.002502945
     22        1           0.000257288    0.000157871   -0.000059258
     23        1           0.000074297   -0.000126591   -0.000031805
     24        1          -0.000045262    0.000056681    0.000007781
     25        1           0.000091600    0.000181197    0.000034263
     26        1          -0.000043222    0.000197900   -0.000019287
     27        1           0.002849069   -0.002320816    0.001841656
     28        1          -0.000688231    0.001527917   -0.001086318
     29        1          -0.000949278    0.000377249   -0.000326998
     30        1           0.014047783    0.031632571   -0.006912080
     31        1           0.002457672   -0.003314090    0.001083519
     32        1          -0.029519529   -0.002568463   -0.019629485
     33        1           0.029770001    0.002557979    0.017638711
     34        1          -0.012856521   -0.030864316    0.006248237
     35        1           0.002159547    0.001924556   -0.000498682
     36        1          -0.001915638   -0.004077474   -0.000414583
     37        1          -0.002640599   -0.000192409    0.000467029
     38        1           0.000007962   -0.000169960   -0.000025986
     39        1           0.000050826    0.000109916   -0.000018054
     40        1          -0.000208626   -0.000035335   -0.000121310
     41        1          -0.000048574    0.000090449    0.000005547
     42        1          -0.000122936   -0.000070985   -0.000094041
     43        1          -0.000038693    0.000045538   -0.000203119
     44        1          -0.000308605    0.000218271    0.000122144
     45        1           0.000009011    0.000212539    0.000075841
     46        8          -0.021997347   -0.030380447   -0.025756581
     47        1           0.023061193    0.040999596    0.032221945
     48        1          -0.000358590   -0.010478112   -0.002326578
     49       27           0.000166930    0.000637143   -0.003333897
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.040999596 RMS     0.008587309

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.056944899 RMS     0.005921268
 Search for a local minimum.
 Step number  14 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9   10   11   14   12
 ITU=  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.98602.
 Iteration  1 RMS(Cart)=  0.03968078 RMS(Int)=  0.00062206
 Iteration  2 RMS(Cart)=  0.00141127 RMS(Int)=  0.00001914
 Iteration  3 RMS(Cart)=  0.00000147 RMS(Int)=  0.00001913
 Iteration  4 RMS(Cart)=  0.00000365 RMS(Int)=  0.00001921
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001921
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528   0.00036   0.00006   0.00000   0.00000  -6.39528
    Y1       -5.00425   0.00017  -0.00001   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00008   0.00000   0.00000   0.00000   5.81252
    X8       -3.86634  -0.00999  -0.00007   0.00000   0.00000  -3.86634
    Y8        7.95286   0.01219   0.00007   0.00000   0.00000   7.95286
    Z8        5.10348   0.00113   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00020   0.00001   0.00000   0.00000   9.87683
   Y15        0.52831   0.00016  -0.00007   0.00000   0.00000   0.52831
   Z15        4.60240  -0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93832  -0.00002  -0.00050   0.00000  -0.00048   2.93784
    R2        2.07038  -0.00030  -0.00078   0.00000  -0.00083   2.06955
    R3        2.07206  -0.00013  -0.00054   0.00000  -0.00055   2.07151
    R4        2.07307  -0.00004  -0.00019   0.00000  -0.00014   2.07293
    R5        2.83973   0.00008   0.00060   0.00000   0.00060   2.84033
    R6        2.07044  -0.00007  -0.00011   0.00000  -0.00011   2.07032
    R7        2.07579  -0.00020  -0.00052   0.00000  -0.00052   2.07527
    R8        2.61952  -0.00246  -0.00334   0.00000  -0.00334   2.61618
    R9        2.65771  -0.00151  -0.00422   0.00000  -0.00422   2.65350
   R10        2.66366  -0.00050  -0.00039   0.00000  -0.00039   2.66327
   R11        2.04750  -0.00411  -0.01039   0.00000  -0.01039   2.03711
   R12        2.57521  -0.00010   0.00019   0.00000   0.00019   2.57540
   R13        1.92204  -0.00198  -0.00390   0.00000  -0.00390   1.91814
   R14        2.55554  -0.00361  -0.00651   0.00000  -0.00651   2.54902
   R15        2.03799  -0.00100  -0.00252   0.00000  -0.00252   2.03547
   R16        3.70907  -0.00001   0.00260   0.00000   0.00260   3.71167
   R17        3.05280  -0.02877  -0.11635   0.00000  -0.11634   2.93646
   R18        2.19167  -0.03518  -0.11845   0.00000  -0.11849   2.07317
   R19        2.07956  -0.00325  -0.00987   0.00000  -0.00978   2.06979
   R20        2.19212  -0.03544  -0.11854   0.00000  -0.11860   2.07352
   R21        2.85536  -0.00260  -0.00916   0.00000  -0.00916   2.84620
   R22        2.19072  -0.03458  -0.11669   0.00000  -0.11669   2.07403
   R23        2.19029  -0.03383  -0.11401   0.00000  -0.11401   2.07629
   R24        2.63135  -0.00691  -0.01274   0.00000  -0.01274   2.61861
   R25        2.66072  -0.00463  -0.01054   0.00000  -0.01054   2.65018
   R26        2.67219  -0.00352  -0.00706   0.00000  -0.00706   2.66513
   R27        2.04496  -0.00293  -0.00744   0.00000  -0.00744   2.03753
   R28        2.59092  -0.00478  -0.00900   0.00000  -0.00900   2.58192
   R29        1.92771  -0.00452  -0.00948   0.00000  -0.00948   1.91823
   R30        2.56041  -0.00768  -0.01349   0.00000  -0.01349   2.54692
   R31        2.04365  -0.00262  -0.00654   0.00000  -0.00654   2.03710
   R32        3.75905  -0.00098  -0.00599   0.00000  -0.00599   3.75306
   R33        2.91548  -0.00021   0.00014   0.00000   0.00016   2.91565
   R34        2.07369  -0.00016  -0.00056   0.00000  -0.00062   2.07307
   R35        2.07320  -0.00011  -0.00031   0.00000  -0.00027   2.07293
   R36        2.06873  -0.00024  -0.00064   0.00000  -0.00063   2.06810
   R37        2.84684  -0.00035  -0.00158   0.00000  -0.00158   2.84526
   R38        2.07854  -0.00010  -0.00044   0.00000  -0.00044   2.07810
   R39        2.07867  -0.00009  -0.00032   0.00000  -0.00032   2.07835
   R40        2.62470  -0.00116  -0.00270   0.00000  -0.00270   2.62200
   R41        2.65347   0.00022   0.00015   0.00000   0.00015   2.65362
   R42        2.66313  -0.00063  -0.00281   0.00000  -0.00281   2.66032
   R43        2.03589  -0.00014  -0.00037   0.00000  -0.00037   2.03552
   R44        2.57805  -0.00041   0.00044   0.00000   0.00044   2.57849
   R45        1.91905  -0.00038  -0.00072   0.00000  -0.00072   1.91833
   R46        2.55126  -0.00036  -0.00059   0.00000  -0.00059   2.55067
   R47        2.03919  -0.00013  -0.00051   0.00000  -0.00051   2.03868
   R48        3.71847   0.00008   0.00595   0.00000   0.00595   3.72442
   R49        1.98977  -0.05694  -0.14026   0.00000  -0.14026   1.84951
   R50        1.86756  -0.00925  -0.02238   0.00000  -0.02238   1.84518
   R51        3.87911  -0.00334  -0.06776   0.00000  -0.06776   3.81135
    A1        1.91545   0.00013  -0.00029   0.00000  -0.00027   1.91518
    A2        1.93962  -0.00012   0.00008   0.00000   0.00008   1.93970
    A3        1.94957   0.00007   0.00067   0.00000   0.00064   1.95021
    A4        1.88539   0.00000   0.00006   0.00000   0.00010   1.88549
    A5        1.88072  -0.00007  -0.00006   0.00000  -0.00005   1.88066
    A6        1.89097  -0.00002  -0.00048   0.00000  -0.00050   1.89046
    A7        1.95867   0.00009   0.00263   0.00000   0.00265   1.96132
    A8        1.91053  -0.00005  -0.00029   0.00000  -0.00031   1.91022
    A9        1.91470  -0.00003  -0.00080   0.00000  -0.00080   1.91391
   A10        1.90068  -0.00010  -0.00178   0.00000  -0.00178   1.89890
   A11        1.91975   0.00003  -0.00029   0.00000  -0.00028   1.91946
   A12        1.85663   0.00007   0.00039   0.00000   0.00039   1.85703
   A13        2.29933   0.00031  -0.00040   0.00000  -0.00040   2.29893
   A14        2.15175   0.00093   0.00303   0.00000   0.00303   2.15478
   A15        1.82979  -0.00125  -0.00269   0.00000  -0.00269   1.82710
   A16        1.90889   0.00098   0.00203   0.00000   0.00203   1.91092
   A17        2.23879  -0.00060  -0.00241   0.00000  -0.00241   2.23638
   A18        2.13546  -0.00039   0.00043   0.00000   0.00043   2.13589
   A19        1.91269   0.00082   0.00219   0.00000   0.00219   1.91488
   A20        2.18298  -0.00063  -0.00189   0.00000  -0.00189   2.18108
   A21        2.18746  -0.00019  -0.00032   0.00000  -0.00032   2.18714
   A22        1.90732  -0.00049  -0.00084   0.00000  -0.00084   1.90648
   A23        2.17383   0.00064   0.00218   0.00000   0.00218   2.17600
   A24        2.20202  -0.00015  -0.00134   0.00000  -0.00134   2.20068
   A25        1.86586  -0.00006  -0.00066   0.00000  -0.00066   1.86519
   A26        2.15055  -0.00028  -0.00109   0.00000  -0.00109   2.14947
   A27        2.25719   0.00029   0.00133   0.00000   0.00133   2.25851
   A28        1.95948  -0.00419  -0.01796   0.00000  -0.01794   1.94154
   A29        1.87387   0.00579   0.04063   0.00000   0.04057   1.91444
   A30        1.96358  -0.00390  -0.01657   0.00000  -0.01654   1.94704
   A31        1.88283   0.00015   0.00084   0.00000   0.00080   1.88364
   A32        1.89515   0.00247  -0.00411   0.00000  -0.00404   1.89111
   A33        1.88583  -0.00004  -0.00177   0.00000  -0.00179   1.88404
   A34        1.93903   0.00599   0.02962   0.00000   0.02959   1.96862
   A35        1.91997  -0.00350  -0.01601   0.00000  -0.01599   1.90398
   A36        1.93560  -0.00399  -0.02097   0.00000  -0.02095   1.91466
   A37        1.89961  -0.00007   0.00392   0.00000   0.00392   1.90353
   A38        1.90415   0.00048   0.00999   0.00000   0.00999   1.91413
   A39        1.86360   0.00095  -0.00819   0.00000  -0.00819   1.85542
   A40        2.29368   0.00017  -0.00017   0.00000  -0.00017   2.29351
   A41        2.16063   0.00118   0.00126   0.00000   0.00126   2.16190
   A42        1.82826  -0.00134  -0.00120   0.00000  -0.00121   1.82706
   A43        1.91119   0.00057   0.00020   0.00000   0.00020   1.91139
   A44        2.23668  -0.00042  -0.00079   0.00000  -0.00079   2.23589
   A45        2.13459  -0.00015   0.00072   0.00000   0.00072   2.13531
   A46        1.91329   0.00121   0.00180   0.00000   0.00180   1.91509
   A47        2.18216  -0.00073  -0.00091   0.00000  -0.00091   2.18125
   A48        2.18772  -0.00048  -0.00089   0.00000  -0.00089   2.18683
   A49        1.90747  -0.00076  -0.00140   0.00000  -0.00140   1.90608
   A50        2.17151   0.00067   0.00118   0.00000   0.00118   2.17270
   A51        2.20408   0.00009   0.00021   0.00000   0.00021   2.20430
   A52        1.86453   0.00032   0.00060   0.00000   0.00060   1.86513
   A53        2.09881  -0.00002   0.00191   0.00000   0.00190   2.10071
   A54        2.31979  -0.00030  -0.00248   0.00000  -0.00247   2.31732
   A55        1.94777  -0.00004  -0.00042   0.00000  -0.00040   1.94737
   A56        1.94664   0.00006   0.00002   0.00000  -0.00002   1.94662
   A57        1.91566   0.00001   0.00016   0.00000   0.00014   1.91580
   A58        1.89755  -0.00004   0.00030   0.00000   0.00032   1.89787
   A59        1.87518   0.00003   0.00025   0.00000   0.00029   1.87547
   A60        1.87835  -0.00003  -0.00028   0.00000  -0.00031   1.87803
   A61        1.97948   0.00011  -0.00252   0.00000  -0.00253   1.97695
   A62        1.90798  -0.00012   0.00074   0.00000   0.00076   1.90874
   A63        1.90802   0.00015   0.00028   0.00000   0.00026   1.90828
   A64        1.90422   0.00000   0.00080   0.00000   0.00080   1.90502
   A65        1.90516  -0.00016   0.00070   0.00000   0.00070   1.90587
   A66        1.85485   0.00001   0.00018   0.00000   0.00018   1.85503
   A67        2.31432   0.00010  -0.00345   0.00000  -0.00345   2.31087
   A68        2.14082  -0.00029   0.00353   0.00000   0.00352   2.14434
   A69        1.82804   0.00019  -0.00007   0.00000  -0.00007   1.82797
   A70        1.90914  -0.00015   0.00082   0.00000   0.00081   1.90995
   A71        2.24392   0.00021  -0.00075   0.00000  -0.00075   2.24316
   A72        2.13004  -0.00005  -0.00005   0.00000  -0.00005   2.12999
   A73        1.91368  -0.00011  -0.00039   0.00000  -0.00039   1.91328
   A74        2.18420   0.00008   0.00005   0.00000   0.00005   2.18425
   A75        2.18531   0.00004   0.00034   0.00000   0.00034   2.18564
   A76        1.90803  -0.00039  -0.00107   0.00000  -0.00107   1.90696
   A77        2.16681   0.00024   0.00010   0.00000   0.00010   2.16692
   A78        2.20834   0.00015   0.00096   0.00000   0.00096   2.20931
   A79        1.86578   0.00048   0.00073   0.00000   0.00073   1.86651
   A80        2.23254   0.00058  -0.00688   0.00000  -0.00688   2.22566
   A81        2.18471  -0.00106   0.00612   0.00000   0.00612   2.19083
   A82        1.98046  -0.00530  -0.02676   0.00000  -0.02676   1.95371
   A83        2.25380   0.00044  -0.01676   0.00000  -0.01676   2.23704
   A84        2.04710   0.00486   0.04379   0.00000   0.04379   2.09090
   A85        2.16207   0.00067  -0.01339   0.00000  -0.01339   2.14868
   A86        1.73720  -0.00018   0.00421   0.00000   0.00421   1.74141
   A87        1.76383  -0.00164   0.00160   0.00000   0.00161   1.76543
   A88        1.74698  -0.00020   0.01386   0.00000   0.01386   1.76084
   A89        1.59076  -0.00058   0.01687   0.00000   0.01687   1.60763
   A90        2.53662   0.00249  -0.03005   0.00000  -0.03005   2.50658
    D1        3.13769  -0.00007  -0.00163   0.00000  -0.00161   3.13608
    D2        1.02525   0.00003  -0.00091   0.00000  -0.00089   1.02436
    D3       -1.00586   0.00000  -0.00076   0.00000  -0.00073  -1.00659
    D4        1.05340  -0.00009  -0.00156   0.00000  -0.00161   1.05179
    D5       -1.05904   0.00002  -0.00084   0.00000  -0.00088  -1.05992
    D6       -3.09016  -0.00001  -0.00069   0.00000  -0.00072  -3.09088
    D7       -1.06073  -0.00003  -0.00147   0.00000  -0.00146  -1.06218
    D8        3.11001   0.00008  -0.00074   0.00000  -0.00073   3.10928
    D9        1.07890   0.00004  -0.00059   0.00000  -0.00057   1.07833
   D10       -1.57065   0.00013  -0.01240   0.00000  -0.01239  -1.58303
   D11        1.48619  -0.00012  -0.01356   0.00000  -0.01354   1.47265
   D12        0.54745   0.00006  -0.01229   0.00000  -0.01229   0.53517
   D13       -2.67889  -0.00020  -0.01344   0.00000  -0.01344  -2.69233
   D14        2.57576   0.00009  -0.01299   0.00000  -0.01299   2.56277
   D15       -0.65058  -0.00016  -0.01415   0.00000  -0.01415  -0.66473
   D16        3.04948   0.00006   0.00095   0.00000   0.00095   3.05043
   D17       -0.08188   0.00000  -0.00911   0.00000  -0.00911  -0.09098
   D18       -0.01884   0.00021   0.00175   0.00000   0.00175  -0.01709
   D19        3.13299   0.00016  -0.00831   0.00000  -0.00831   3.12468
   D20       -3.06523   0.00004  -0.00090   0.00000  -0.00090  -3.06612
   D21        0.08730   0.00003   0.00148   0.00000   0.00148   0.08878
   D22        0.01098  -0.00012  -0.00177   0.00000  -0.00176   0.00921
   D23       -3.11969  -0.00013   0.00062   0.00000   0.00062  -3.11907
   D24        0.02013  -0.00021  -0.00110   0.00000  -0.00110   0.01903
   D25       -2.98547   0.00007   0.00170   0.00000   0.00170  -2.98377
   D26       -3.13098  -0.00016   0.00825   0.00000   0.00825  -3.12273
   D27        0.14661   0.00012   0.01105   0.00000   0.01105   0.15766
   D28        0.00129  -0.00002   0.00113   0.00000   0.00113   0.00242
   D29        3.13780   0.00001  -0.00061   0.00000  -0.00061   3.13719
   D30        3.13192  -0.00002  -0.00128   0.00000  -0.00128   3.13064
   D31       -0.01475   0.00001  -0.00302   0.00000  -0.00302  -0.01777
   D32       -0.01292   0.00016   0.00000   0.00000   0.00000  -0.01292
   D33        2.98152  -0.00021  -0.00330   0.00000  -0.00330   2.97821
   D34        3.13385   0.00013   0.00176   0.00000   0.00176   3.13561
   D35       -0.15490  -0.00024  -0.00154   0.00000  -0.00154  -0.15644
   D36        1.08183  -0.00080  -0.00620   0.00000  -0.00620   1.07563
   D37        2.98558  -0.00091   0.00904   0.00000   0.00904   2.99462
   D38       -0.64534   0.00088  -0.02407   0.00000  -0.02407  -0.66941
   D39       -1.89128  -0.00040  -0.00249   0.00000  -0.00249  -1.89377
   D40        0.01247  -0.00051   0.01275   0.00000   0.01274   0.02522
   D41        2.66474   0.00128  -0.02037   0.00000  -0.02037   2.64438
   D42       -1.07204   0.00159   0.01815   0.00000   0.01809  -1.05396
   D43        1.03257   0.00308   0.03159   0.00000   0.03153   1.06410
   D44        3.09024  -0.00039  -0.00021   0.00000  -0.00026   3.08998
   D45       -3.13854   0.00014   0.00192   0.00000   0.00193  -3.13661
   D46       -1.03392   0.00163   0.01536   0.00000   0.01536  -1.01856
   D47        1.02375  -0.00183  -0.01644   0.00000  -0.01642   1.00733
   D48        1.07210  -0.00127  -0.01221   0.00000  -0.01216   1.05994
   D49       -3.10647   0.00022   0.00124   0.00000   0.00128  -3.10519
   D50       -1.04880  -0.00324  -0.03056   0.00000  -0.03050  -1.07931
   D51        1.20623  -0.00017   0.01503   0.00000   0.01503   1.22127
   D52       -1.89199  -0.00019   0.01893   0.00000   0.01893  -1.87306
   D53       -0.91037   0.00044   0.01332   0.00000   0.01332  -0.89705
   D54        2.27459   0.00042   0.01721   0.00000   0.01722   2.29181
   D55       -2.93776  -0.00092   0.01538   0.00000   0.01538  -2.92238
   D56        0.24720  -0.00094   0.01928   0.00000   0.01928   0.26648
   D57       -3.09809  -0.00019   0.00349   0.00000   0.00349  -3.09460
   D58        0.00295  -0.00005   0.00733   0.00000   0.00733   0.01028
   D59        0.00624  -0.00013   0.00019   0.00000   0.00019   0.00643
   D60        3.10728   0.00001   0.00403   0.00000   0.00403   3.11131
   D61        3.10536   0.00014  -0.00382   0.00000  -0.00382   3.10155
   D62       -0.04250  -0.00003  -0.00175   0.00000  -0.00175  -0.04425
   D63       -0.00260   0.00011  -0.00080   0.00000  -0.00080  -0.00340
   D64        3.13272  -0.00006   0.00127   0.00000   0.00127   3.13399
   D65       -0.00768   0.00010   0.00047   0.00000   0.00047  -0.00721
   D66        3.12446   0.00003   0.00445   0.00000   0.00445   3.12891
   D67       -3.11155  -0.00003  -0.00307   0.00000  -0.00307  -3.11462
   D68        0.02059  -0.00009   0.00091   0.00000   0.00091   0.02151
   D69       -0.00214  -0.00005   0.00114   0.00000   0.00114  -0.00101
   D70       -3.12828  -0.00027   0.00108   0.00000   0.00108  -3.12720
   D71       -3.13744   0.00012  -0.00094   0.00000  -0.00094  -3.13838
   D72        0.01961  -0.00010  -0.00100   0.00000  -0.00100   0.01861
   D73        0.00593  -0.00003  -0.00098   0.00000  -0.00098   0.00495
   D74       -3.12451   0.00004  -0.00570   0.00000  -0.00570  -3.13021
   D75        3.13171   0.00020  -0.00091   0.00000  -0.00091   3.13080
   D76        0.00126   0.00027  -0.00563   0.00000  -0.00563  -0.00437
   D77       -0.65970   0.00020   0.02378   0.00000   0.02378  -0.63591
   D78       -2.55851   0.00030   0.01353   0.00000   0.01353  -2.54499
   D79        1.15811  -0.00208   0.03471   0.00000   0.03471   1.19282
   D80        2.46954   0.00012   0.02900   0.00000   0.02900   2.49855
   D81        0.57073   0.00022   0.01875   0.00000   0.01875   0.58948
   D82       -1.99583  -0.00216   0.03993   0.00000   0.03993  -1.95590
   D83       -1.07061   0.00003   0.00027   0.00000   0.00029  -1.07032
   D84        3.08347   0.00004   0.00044   0.00000   0.00045   3.08392
   D85        1.05974   0.00000  -0.00035   0.00000  -0.00034   1.05940
   D86        1.05566  -0.00001   0.00037   0.00000   0.00041   1.05606
   D87       -1.07345   0.00000   0.00053   0.00000   0.00056  -1.07289
   D88       -3.09718  -0.00003  -0.00025   0.00000  -0.00023  -3.09741
   D89        3.13574   0.00000   0.00012   0.00000   0.00009   3.13583
   D90        1.00663   0.00002   0.00029   0.00000   0.00025   1.00688
   D91       -1.01710  -0.00002  -0.00050   0.00000  -0.00054  -1.01764
   D92        0.07892   0.00024  -0.00054   0.00000  -0.00057   0.07836
   D93       -3.05735   0.00004  -0.00176   0.00000  -0.00178  -3.05913
   D94        2.21012   0.00016  -0.00073   0.00000  -0.00073   2.20939
   D95       -0.92615  -0.00004  -0.00195   0.00000  -0.00195  -0.92810
   D96       -2.05301   0.00009   0.00031   0.00000   0.00031  -2.05270
   D97        1.09390  -0.00011  -0.00091   0.00000  -0.00091   1.09299
   D98        3.13221   0.00072   0.00005   0.00000   0.00005   3.13226
   D99        0.00512  -0.00008  -0.00086   0.00000  -0.00086   0.00426
   D100      -0.01402   0.00090   0.00112   0.00000   0.00112  -0.01290
   D101      -3.14111   0.00009   0.00021   0.00000   0.00021  -3.14089
   D102      -3.13687  -0.00050  -0.00014   0.00000  -0.00014  -3.13701
   D103       0.00076  -0.00014  -0.00038   0.00000  -0.00038   0.00039
   D104       0.00877  -0.00065  -0.00106   0.00000  -0.00106   0.00772
   D105      -3.13678  -0.00029  -0.00130   0.00000  -0.00130  -3.13807
   D106       0.01437  -0.00082  -0.00079   0.00000  -0.00079   0.01358
   D107      -3.10911  -0.00083   0.00104   0.00000   0.00104  -3.10807
   D108      -3.14060  -0.00008   0.00004   0.00000   0.00004  -3.14056
   D109       0.01911  -0.00008   0.00187   0.00000   0.00187   0.02098
   D110      -0.00007   0.00016   0.00059   0.00000   0.00059   0.00052
   D111      -3.13974   0.00031  -0.00057   0.00000  -0.00057  -3.14031
   D112      -3.13770  -0.00020   0.00083   0.00000   0.00083  -3.13687
   D113       0.00582  -0.00005  -0.00033   0.00000  -0.00033   0.00549
   D114      -0.00863   0.00040   0.00012   0.00000   0.00012  -0.00851
   D115       3.11548   0.00043  -0.00183   0.00000  -0.00183   3.11364
   D116       3.13098   0.00025   0.00132   0.00000   0.00132   3.13230
   D117      -0.02810   0.00028  -0.00064   0.00000  -0.00063  -0.02873
   D118      -1.32914  -0.00022   0.00401   0.00000   0.00402  -1.32512
   D119       0.89019   0.00037  -0.00400   0.00000  -0.00400   0.88618
   D120       2.75847   0.00055   0.02875   0.00000   0.02875   2.78723
   D121       1.83366  -0.00024   0.00626   0.00000   0.00626   1.83992
   D122      -2.23020   0.00035  -0.00176   0.00000  -0.00176  -2.23196
   D123      -0.36192   0.00053   0.03099   0.00000   0.03100  -0.33092
   D124      -0.82882   0.00040  -0.01784   0.00000  -0.01784  -0.84666
   D125      -3.00854   0.00012  -0.00864   0.00000  -0.00864  -3.01717
   D126       1.36000   0.00002  -0.04235   0.00000  -0.04235   1.31764
   D127       2.38238   0.00042  -0.02265   0.00000  -0.02265   2.35973
   D128       0.20266   0.00014  -0.01344   0.00000  -0.01344   0.18922
   D129      -1.71199   0.00004  -0.04715   0.00000  -0.04716  -1.75915
         Item               Value     Threshold  Converged?
 Maximum Force            0.056945     0.000015     NO 
 RMS     Force            0.005940     0.000010     NO 
 Maximum Displacement     0.273851     0.000060     NO 
 RMS     Displacement     0.039359     0.000040     NO 
 Predicted change in Energy=-9.717963D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384238   -2.648136    3.075852
      2          6           0       -3.120361   -3.319798    1.698846
      3          6           0       -1.901956   -2.764902    1.015693
      4          6           0       -1.741834   -1.716500    0.125837
      5          7           0       -0.597304   -3.215970    1.272833
      6          6           0        0.296451   -2.459766    0.575191
      7          7           0       -0.369656   -1.523438   -0.131267
      8          6           0       -2.045980    4.208471    2.700644
      9          6           0       -1.935657    4.551065    1.188993
     10          6           0       -0.987501    3.641798    0.452310
     11          6           0       -1.080025    2.301206    0.114021
     12          7           0        0.277694    4.037414   -0.005434
     13          6           0        0.910727    2.975244   -0.586660
     14          7           0        0.108366    1.893975   -0.527005
     15          6           0        5.226595    0.279568    2.435483
     16          6           0        5.554207   -0.144548    0.988653
     17          6           0        4.335910   -0.255180    0.110877
     18          6           0        2.995272    0.026476    0.331170
     19          7           0        4.390486   -0.719105   -1.213385
     20          6           0        3.138847   -0.703121   -1.756474
     21          7           0        2.261217   -0.245037   -0.838997
     22          1           0       -4.281849   -3.079348    3.531617
     23          1           0       -3.544667   -1.569402    2.965206
     24          1           0       -2.549197   -2.803035    3.770117
     25          1           0       -3.988825   -3.170636    1.047854
     26          1           0       -3.014811   -4.404856    1.831221
     27          1           0       -2.505842   -1.108281   -0.330705
     28          1           0       -0.360048   -3.995826    1.877674
     29          1           0        1.364696   -2.595664    0.599301
     30          1           0       -2.414547    3.186101    2.850630
     31          1           0       -2.749466    4.894733    3.184173
     32          1           0       -1.077548    4.304445    3.207506
     33          1           0       -2.930424    4.478630    0.730987
     34          1           0       -1.615700    5.595208    1.068223
     35          1           0       -1.890269    1.618711    0.314634
     36          1           0        0.660934    4.973477    0.080089
     37          1           0        1.902489    3.011501   -1.007557
     38          1           0        4.754068    1.269048    2.468638
     39          1           0        4.564447   -0.443830    2.926961
     40          1           0        6.148592    0.336230    3.022341
     41          1           0        6.078271   -1.111236    1.001885
     42          1           0        6.253986    0.579604    0.546491
     43          1           0        2.527400    0.406104    1.224050
     44          1           0        5.233566   -1.017016   -1.693976
     45          1           0        2.911884   -1.013955   -2.764309
     46          8           0       -1.082403    0.228911   -2.555983
     47          1           0       -1.467974   -0.460588   -3.133747
     48          1           0       -1.424734    1.117864   -2.770414
     49         27           0        0.329675    0.015269   -1.131835
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554640   0.000000
     3  C    2.540679   1.503037   0.000000
     4  C    3.502574   2.635386   1.384424   0.000000
     5  N    3.367538   2.560875   1.404172   2.207704   0.000000
     6  C    4.453791   3.698224   2.262773   2.215620   1.362845
     7  N    4.542935   3.760666   2.281380   1.409344   2.210879
     8  C    6.996054   7.670249   7.175494   6.467411   7.698027
     9  C    7.582026   7.975836   7.318097   6.360050   7.881945
    10  C    7.224305   7.386932   6.496108   5.420974   6.917694
    11  C    6.211105   6.186302   5.210953   4.071866   5.658188
    12  N    8.221962   8.281300   7.215613   6.099447   7.416952
    13  C    7.967630   7.816698   6.589992   5.436561   6.637997
    14  N    6.768281   6.523996   5.303437   4.109133   5.463417
    15  C    9.117454   9.119745   7.880408   7.607743   6.891179
    16  C    9.514208   9.264703   7.903249   7.513168   6.881532
    17  C    8.609181   8.216417   6.784421   6.250973   5.869670
    18  C    7.442108   7.104158   5.678309   5.051762   4.930191
    19  N    9.086531   8.465077   6.982041   6.355601   6.106854
    20  C    8.347760   7.613404   6.111100   5.328328   5.426779
    21  N    7.278192   6.697476   5.207840   4.372702   4.632214
    22  H    1.095159   2.183099   3.477448   4.461880   4.323961
    23  H    1.096196   2.201724   2.815727   3.366580   3.776540
    24  H    1.096946   2.209850   2.829704   3.887566   3.196378
    25  H    2.179750   1.095568   2.126189   2.830830   3.399277
    26  H    2.184410   1.098186   2.143124   3.428711   2.751287
    27  H    3.840229   3.063906   2.218526   1.077992   3.264383
    28  H    3.521026   2.847511   2.153059   3.189607   1.015036
    29  H    5.356158   4.674303   3.297429   3.263070   2.165149
    30  H    5.918560   6.644660   6.248534   5.649118   6.839468
    31  H    7.570307   8.355973   8.005659   7.353716   8.606307
    32  H    7.326427   8.036057   7.447103   6.796303   7.780118
    33  H    7.516324   7.860554   7.321718   6.337080   8.058778
    34  H    8.666661   9.063058   8.365174   7.373268   8.872195
    35  H    5.297382   5.274281   4.439333   3.343846   5.095492
    36  H    9.133838   9.257266   8.205258   7.108528   8.370952
    37  H    8.755295   8.522851   7.206536   6.076155   7.087350
    38  H    9.052351   9.146405   7.917477   7.523228   7.083962
    39  H    8.250014   8.296731   7.131247   7.016778   6.088069
    40  H    9.989202  10.051451   8.857481   8.652298   7.822150
    41  H    9.808286   9.485691   8.149774   7.892265   7.004757
    42  H   10.474318  10.218202   8.827528   8.329597   7.866011
    43  H    6.906881   6.782697   5.451411   4.892635   4.783887
    44  H    9.983905   9.306027   7.830267   7.242734   6.901913
    45  H    8.741806   7.850137   6.366104   5.523007   5.784616
    46  O    6.730038   5.903405   4.731961   3.378111   5.173235
    47  H    6.856862   5.853155   4.766137   3.503884   5.269548
    48  H    7.225042   6.522445   5.444100   4.064781   5.984530
    49  Co   6.212206   5.571192   4.161899   2.978576   4.133113
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348885   0.000000
     8  C    7.380374   6.609429   0.000000
     9  C    7.383144   6.410541   1.553908   0.000000
    10  C    6.236403   5.234687   2.548823   1.506144   0.000000
    11  C    4.977371   3.897780   3.355793   2.636198   1.385708
    12  N    6.523100   5.599819   3.570936   2.566986   1.402412
    13  C    5.591652   4.699458   4.590134   3.706489   2.264293
    14  N    4.495028   3.473302   4.518386   3.766006   2.283608
    15  C    5.938936   6.415376   8.270244   8.431921   7.338430
    16  C    5.759790   6.184473   8.924266   8.842340   7.577468
    17  C    4.625259   4.879494   8.207289   7.974640   6.606188
    18  C    3.677578   3.733472   6.965465   6.746987   5.380307
    19  N    4.794792   4.947411   9.001595   8.577074   7.121429
    20  C    4.074516   3.952696   8.418555   7.876093   6.386219
    21  N    3.281045   3.009432   7.135455   6.687981   5.227726
    22  H    5.484995   5.580577   7.668242   8.319599   8.093743
    23  H    4.610760   4.435195   5.974936   6.572973   6.325373
    24  H    4.292214   4.648501   7.110429   7.818019   7.415025
    25  H    4.369478   4.147527   7.807534   7.991251   7.468057
    26  H    4.040475   4.376159   8.711137   9.043536   8.411897
    27  H    3.240371   2.185274   6.137458   5.887512   5.047942
    28  H    2.118238   3.185692   8.416063   8.718152   7.794784
    29  H    1.077125   2.165958   7.895860   7.894036   6.667861
    30  H    6.663554   5.937427   1.097076   2.203066   2.827730
    31  H    8.376936   7.605823   1.095285   2.182003   3.483883
    32  H    7.387253   6.753720   1.097261   2.207163   2.835192
    33  H    7.653648   6.582235   2.175953   1.097532   2.133752
    34  H    8.293492   7.325743   2.184715   1.098723   2.142381
    35  H    4.635041   3.519118   3.524790   3.060272   2.219645
    36  H    7.458624   6.581541   3.844467   2.854888   2.151571
    37  H    5.917703   5.147445   5.547422   4.682569   3.298564
    38  H    6.112245   6.388272   7.411794   7.560526   6.531549
    39  H    5.273577   5.904548   8.086586   8.379790   7.323960
    40  H    6.932077   7.476039   9.069109   9.299520   8.273793
    41  H    5.952314   6.559702   9.858423   9.814260   8.533375
    42  H    6.688110   6.982461   9.311202   9.124449   7.862889
    43  H    3.689358   3.735364   6.128142   6.091044   4.839403
    44  H    5.621899   5.839059   9.980490   9.524327   8.063049
    45  H    4.481420   4.238041   9.039903   8.372377   6.872254
    46  O    4.351377   3.075384   6.663145   5.782206   4.550454
    47  H    4.567946   3.369101   7.494953   6.634868   5.469939
    48  H    5.191820   3.880047   6.314291   5.265436   4.116718
    49  Co   3.006799   1.964133   6.157481   5.575968   4.170873
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207281   0.000000
    13  C    2.215485   1.366294   0.000000
    14  N    1.410327   2.212473   1.347770   0.000000
    15  C    7.017810   6.676160   5.918339   6.130165   0.000000
    16  C    7.124586   6.805777   5.811766   6.009158   1.542894
    17  C    5.988946   5.908385   4.759630   4.785174   2.546187
    18  C    4.672215   4.856558   3.725986   3.543761   3.077498
    19  N    6.388331   6.403021   5.113680   5.063187   3.874360
    20  C    5.506688   5.807324   4.456833   4.176161   4.785068
    21  N    4.307608   4.792554   3.501101   3.050816   4.448696
    22  H    7.133163   9.162340   8.976700   7.776911  10.143685
    23  H    5.402345   7.407532   7.288354   6.126595   8.979662
    24  H    6.448161   8.308901   8.021290   6.898536   8.470338
    25  H    6.266915   8.442073   8.028020   6.702048   9.937474
    26  H    7.187728   9.245854   8.701831   7.415573   9.498933
    27  H    3.722276   5.859356   5.330444   3.985744   8.328775
    28  H    6.578864   8.275612   7.502242   6.379001   7.056963
    29  H    5.494679   6.748704   5.713809   4.796227   5.152939
    30  H    3.170649   4.016217   4.787157   4.409432   8.185800
    31  H    4.351925   4.480210   5.594696   5.562786   9.245422
    32  H    3.685461   3.497281   4.485054   4.600362   7.519167
    33  H    2.923319   3.320995   4.330219   4.182968   9.331365
    34  H    3.471008   2.676640   3.998210   4.383638   8.771683
    35  H    1.078212   3.263837   3.240076   2.186016   7.545930
    36  H    3.189533   1.015086   2.121293   3.187040   6.958873
    37  H    3.264635   2.167188   1.077989   2.167642   5.510686
    38  H    6.375438   5.815738   5.197809   5.562999   1.097020
    39  H    6.878076   6.859792   6.114350   6.103432   1.096948
    40  H    8.035692   7.571897   6.886546   7.176960   1.094391
    41  H    7.979615   7.821124   6.776895   6.856279   2.171380
    42  H    7.545770   6.926553   5.964355   6.375626   2.171139
    43  H    4.223398   4.445135   3.534514   3.336418   2.961289
    44  H    7.358049   7.277301   5.987590   6.008608   4.328234
    45  H    5.933836   6.329824   4.965934   4.617500   5.836859
    46  O    3.379842   4.781198   3.923410   2.882207   8.044921
    47  H    4.280889   5.750280   4.893957   3.850184   8.739646
    48  H    3.136732   4.366594   3.697705   2.825885   8.487890
    49  Co   2.960561   4.177216   3.065337   1.986035   6.064275
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505648   0.000000
    18  C    2.647580   1.387505   0.000000
    19  N    2.556039   1.404234   2.210919   0.000000
    20  C    3.698877   2.262877   2.216119   1.364479   0.000000
    21  N    3.767517   2.281823   1.407780   2.213300   1.349756
    22  H   10.574863   9.692429   8.534957  10.163424   9.416852
    23  H    9.419473   8.483977   7.228815   9.008345   8.228855
    24  H    8.970466   8.202823   7.111514   8.794161   8.204066
    25  H   10.011502   8.870120   7.714452   9.018651   8.047148
    26  H    9.606675   8.614667   7.616295   8.814352   8.027571
    27  H    8.223981   6.908860   5.655794   6.963470   5.836050
    28  H    7.113446   6.258277   5.461571   6.546688   6.024218
    29  H    4.869452   3.813730   3.099401   3.995336   3.504141
    30  H    8.835226   8.057129   6.752558   8.836024   8.197051
    31  H    9.958194   9.282742   8.052426  10.091214   9.508848
    32  H    8.288367   7.725595   6.569794   8.641743   8.215522
    33  H    9.665874   8.694429   7.422627   9.186552   8.359070
    34  H    9.184699   8.400310   7.267399   9.008360   8.381741
    35  H    7.680078   6.505251   5.138481   6.873726   5.913746
    36  H    7.138892   6.391028   5.475855   6.927345   6.460401
    37  H    5.223078   4.224173   3.449164   4.488866   3.985960
    38  H    2.197460   2.838515   3.034159   4.200267   4.934569
    39  H    2.196869   2.831634   3.069468   4.153132   4.902462
    40  H    2.172632   3.480259   4.157136   4.705958   5.742464
    41  H    1.099684   2.136012   3.353972   2.812438   4.051582
    42  H    1.099816   2.136735   3.312330   2.873402   4.080824
    43  H    3.085480   2.224222   1.077152   3.267763   3.238484
    44  H    2.839104   2.154919   3.193752   1.015137   2.119029
    45  H    4.671452   3.297011   3.266717   2.162999   1.078824
    46  O    7.533160   6.058432   5.000406   5.714351   4.396231
    47  H    8.148931   6.652431   5.671282   6.170589   4.814405
    48  H    8.026823   6.585750   5.508847   6.294091   5.017004
    49  Co   5.640722   4.203260   3.040709   4.127486   2.966092
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.363450   0.000000
    23  H    7.066412   1.773189   0.000000
    24  H    7.136341   1.770682   1.777833   0.000000
    25  H    7.154185   2.502654   2.537217   3.101351   0.000000
    26  H    7.229842   2.500741   3.099430   2.557723   1.756606
    27  H    4.871180   4.685812   3.486376   4.437432   2.890151
    28  H    5.321630   4.353847   4.148741   3.129931   3.812815
    29  H    2.897912   6.380902   5.545499   5.041393   5.402961
    30  H    6.873777   6.573159   4.889285   6.060803   6.792383
    31  H    8.228612   8.127416   6.516543   7.722633   8.435049
    32  H    6.944013   8.055619   6.375536   7.280010   8.307615
    33  H    7.192427   8.172693   6.476706   7.899638   7.728641
    34  H    7.264739   9.403435   7.658400   8.871422   9.081419
    35  H    4.694598   6.175791   4.463926   5.650344   5.280094
    36  H    5.535206  10.059431   8.295797   9.186696   9.427800
    37  H    3.280569   9.795335   8.151013   8.743712   8.783571
    38  H    4.409899  10.083961   8.784780   8.462469   9.907956
    39  H    4.418917   9.250326   8.186947   7.541929   9.171968
    40  H    5.509944  10.987249   9.878966   9.277160  10.907059
    41  H    4.325396  10.844588   9.831860   9.217293  10.275683
    42  H    4.306021  11.545680  10.319012   9.966446  10.919288
    43  H    2.179679   7.989938   6.618477   6.523256   7.435409
    44  H    3.187758  11.050030   9.953415   9.675618   9.859422
    45  H    2.172886   9.780303   8.650024   8.701893   8.173350
    46  O    3.788464   7.631508   6.307156   7.166849   5.743854
    47  H    4.383971   7.694341   6.537535   7.370173   5.584339
    48  H    4.378825   8.092917   6.679286   7.708204   6.288479
    49  Co   1.970879   7.251938   5.857257   6.345067   5.792278
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.974968   0.000000
    28  H    2.686490   4.221289   0.000000
    29  H    4.896007   4.249504   2.563091   0.000000
    30  H    7.682586   5.345179   7.533106   7.264982   0.000000
    31  H    9.401236   6.960596   9.298295   8.928266   1.772807
    32  H    9.027683   6.622429   8.436691   7.770379   1.779219
    33  H    8.951756   5.702721   8.929620   8.277139   2.535674
    34  H   10.126250   6.905514   9.706688   8.728862   3.101439
    35  H    6.312526   2.869125   6.025586   5.332615   3.027021
    36  H   10.224025   6.869134   9.204461   7.619498   4.508791
    37  H    9.340280   6.071582   7.908619   5.857603   5.792485
    38  H    9.641315   8.135988   7.363580   5.469758   7.430346
    39  H    8.621805   7.812994   6.161845   4.504087   7.866930
    40  H   10.385789   9.393016   7.901859   6.111693   9.026549
    41  H    9.706691   8.686932   7.109136   4.958163   9.696025
    42  H   10.602168   8.963984   8.151813   5.830118   9.340575
    43  H    7.364108   5.481254   5.304862   3.279146   5.898897
    44  H    9.588544   7.859088   7.274511   4.766487   9.839373
    45  H    8.230602   5.939956   6.414445   4.026098   8.805616
    46  O    6.667350   2.960765   6.166645   4.891047   6.304843
    47  H    6.526933   3.058386   6.232154   5.149584   7.071571
    48  H    7.362324   3.475155   6.992003   5.738135   6.070706
    49  Co   6.285124   3.153463   5.061792   3.299253   5.783162
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773215   0.000000
    33  H    2.494796   3.097844   0.000000
    34  H    2.500666   2.555818   1.757548   0.000000
    35  H    4.439008   4.030185   3.071548   4.056577   0.000000
    36  H    4.612197   3.640146   3.683259   2.558520   4.221149
    37  H    6.538948   5.321567   5.341539   4.833431   4.251242
    38  H    8.364245   6.615686   8.507188   7.826287   6.993512
    39  H    9.058683   7.379494   9.231793   8.838501   7.262348
    40  H    9.999078   8.246097  10.239057   9.579125   8.579028
    41  H   10.897843   9.241218  10.605496  10.206761   8.451186
    42  H   10.326657   8.643311   9.979469   9.346680   8.213549
    43  H    7.199665   5.668052   6.827621   6.642015   4.670466
    44  H   11.066793   9.600658  10.135743   9.912805   7.856882
    45  H   10.116714   8.936639   8.747465   8.880786   6.282634
    46  O    7.582769   7.058881   5.681502   6.497416   3.290081
    47  H    8.380799   7.941629   6.439783   7.372316   4.048845
    48  H    7.174730   6.783094   5.081501   5.900696   3.159919
    49  Co   7.205429   6.261565   5.832662   6.305590   3.097007
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563938   0.000000
    38  H    6.015123   4.821989   0.000000
    39  H    7.258740   5.874161   1.783246   0.000000
    40  H    7.763716   6.436345   1.766758   1.768362   0.000000
    41  H    8.198839   6.202578   3.093643   2.538308   2.486432
    42  H    7.127823   5.221562   2.533720   3.093315   2.490015
    43  H    5.064902   3.486929   2.692902   2.787805   4.043731
    44  H    7.742239   5.272210   4.773192   4.704181   4.991212
    45  H    7.000479   4.506590   5.999123   5.953702   6.766431
    46  O    5.700789   4.364631   7.771299   7.899505   9.133263
    47  H    6.662586   5.285462   8.549395   8.551174   9.825702
    48  H    5.228874   4.214729   8.102353   8.412447   9.566725
    49  Co   5.114911   3.386236   5.840430   5.883697   7.156814
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759887   0.000000
    43  H    3.867863   3.791653   0.000000
    44  H    2.826671   2.934305   4.226522   0.000000
    45  H    4.921350   4.966938   4.251048   2.556526   0.000000
    46  O    8.107383   7.973138   5.229792   6.495140   4.188370
    47  H    8.629751   8.617123   5.975330   6.877004   4.430108
    48  H    8.688740   8.381785   5.664072   7.074559   4.832282
    49  Co   6.234430   6.183260   3.245449   5.042793   3.223674
                   46         47         48         49
    46  O    0.000000
    47  H    0.978716   0.000000
    48  H    0.976426   1.620306   0.000000
    49  Co   2.016880   2.732331   2.641706   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.454941   -2.675291    1.993770
      2          6           0       -3.983389   -3.314877    0.657554
      3          6           0       -2.629971   -2.818643    0.231957
      4          6           0       -2.248172   -1.752975   -0.565044
      5          7           0       -1.423323   -3.363837    0.699356
      6          6           0       -0.373988   -2.644838    0.210191
      7          7           0       -0.843170   -1.642511   -0.560978
      8          6           0       -2.669285    4.086395    2.183015
      9          6           0       -2.264051    4.473067    0.733567
     10          6           0       -1.252236    3.529005    0.139051
     11          6           0       -1.360015    2.210017   -0.271850
     12          7           0        0.096445    3.855497   -0.063984
     13          6           0        0.761552    2.774467   -0.569717
     14          7           0       -0.100411    1.747348   -0.705852
     15          6           0        4.284734   -0.304414    3.054427
     16          6           0        4.846190   -0.698954    1.672535
     17          6           0        3.804860   -0.698118    0.585057
     18          6           0        2.465499   -0.336010    0.572416
     19          7           0        4.073592   -1.118501   -0.727549
     20          6           0        2.945711   -1.000785   -1.486384
     21          7           0        1.943437   -0.517579   -0.722315
     22          1           0       -5.444636   -3.061577    2.259590
     23          1           0       -4.528603   -1.585111    1.905850
     24          1           0       -3.771741   -2.909152    2.819504
     25          1           0       -4.707651   -3.086019   -0.131965
     26          1           0       -3.967932   -4.408476    0.756622
     27          1           0       -2.878507   -1.080005   -1.123484
     28          1           0       -1.347165   -4.178183    1.300472
     29          1           0        0.661894   -2.852002    0.420493
     30          1           0       -3.118626    3.086126    2.216671
     31          1           0       -3.407771    4.800624    2.562704
     32          1           0       -1.806099    4.100351    2.860285
     33          1           0       -3.160641    4.482637    0.100628
     34          1           0       -1.866480    5.497258    0.720843
     35          1           0       -2.232046    1.576196   -0.252527
     36          1           0        0.511979    4.760572    0.132413
     37          1           0        1.814001    2.759455   -0.802495
     38          1           0        3.873214    0.712470    3.047319
     39          1           0        3.502364   -0.998913    3.384373
     40          1           0        5.085390   -0.329351    3.800094
     41          1           0        5.301132   -1.698132    1.735575
     42          1           0        5.656502   -0.007904    1.397871
     43          1           0        1.865217    0.042648    1.382685
     44          1           0        4.971392   -1.454822   -1.061235
     45          1           0        2.889233   -1.260800   -2.531880
     46          8           0       -0.995444    0.236148   -2.991089
     47          1           0       -1.308614   -0.405853   -3.660152
     48          1           0       -1.239782    1.152730   -3.222574
     49         27           0        0.116910   -0.119821   -1.346778
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1948031      0.1695726      0.1212511
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2173.9410800615 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13198 LenP2D=   52040.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.55D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Lowest energy guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000026   -0.000044    0.000136 Ang=  -0.02 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999945    0.002016    0.003146   -0.009774 Ang=   1.20 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3993 S= 0.7842
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.55D-07 Max=7.26D-06 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.30D-07 Max=8.54D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.06D-07 Max=4.96D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.03D-08 Max=6.63D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.57D-08 Max=1.93D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.86D-08 Max=2.04D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.68D-08 Max=1.81D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.72D-08 Max=2.43D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.08D-08 Max=1.67D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.46D-08 Max=7.93D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.27D-08 Max=1.09D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.59D-08 Max=1.26D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.22D-08 Max=4.81D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.22D-08 Max=6.71D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.72D-09 Max=4.00D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.04D-09 Max=3.25D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.84D-09 Max=1.75D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.78D-09 Max=1.51D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.72D-09 Max=8.08D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.37D-09 Max=5.82D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.05D-09 Max=5.20D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.47D-10 Max=3.99D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.74D-10 Max=3.11D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.56D-10 Max=2.05D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.15D-10 Max=1.09D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     0 RMS=1.68D-10 Max=6.72D-09 NDo=     1
 Linear equations converged to 8.969D-10 8.969D-09 after    25 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53322720     a.u. after    2 cycles
            Convg  =    0.1171D-07                    27 Fock formations.
              S**2 =  1.3993                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3993 S= 0.7842
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.3993,   after     0.7542
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13198 LenP2D=   52040.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000099698   -0.000232843   -0.000075656
      3        6          -0.000561834    0.000099180   -0.000562430
      4        6           0.000180054   -0.000027887    0.000508050
      5        7           0.000427011   -0.000003085    0.000241451
      6        6           0.000076439    0.000443416    0.000576759
      7        7          -0.000788391   -0.001554540   -0.001546741
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000232835    0.000127713    0.000081474
     10        6          -0.000184306    0.000428079   -0.000001941
     11        6           0.000522151    0.000157145   -0.000401899
     12        7           0.000194179   -0.000451324    0.000103521
     13        6           0.000875688   -0.000531355    0.001234572
     14        7          -0.000858095    0.000783682   -0.001115457
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000037729   -0.000193326    0.000169285
     17        6          -0.000599079   -0.001200029    0.000597760
     18        6           0.000631117    0.001640499   -0.000235218
     19        7           0.000171066    0.000490151   -0.000372489
     20        6          -0.000009785    0.000219554   -0.000221852
     21        7          -0.000151733   -0.000045715    0.002471471
     22        1           0.000049777    0.000031366    0.000029284
     23        1           0.000018518    0.000071666   -0.000047629
     24        1           0.000000728    0.000005948    0.000033304
     25        1           0.000036514    0.000123310    0.000023814
     26        1          -0.000044206   -0.000007821   -0.000047981
     27        1           0.000084980    0.000182003    0.000342694
     28        1          -0.000068585    0.000150647    0.000020500
     29        1           0.000000038   -0.000033391   -0.000129748
     30        1           0.000151939    0.000381380   -0.000105406
     31        1           0.000065273   -0.000128040    0.000058516
     32        1          -0.000491330   -0.000083945   -0.000342848
     33        1           0.000515844    0.000142218    0.000136215
     34        1          -0.000143423   -0.000588722    0.000293051
     35        1           0.000088079    0.000036385    0.000009749
     36        1          -0.000133378   -0.000092725   -0.000054276
     37        1          -0.000316957   -0.000020854   -0.000456366
     38        1          -0.000064654    0.000025372    0.000009005
     39        1          -0.000023900    0.000042342    0.000012102
     40        1          -0.000024355    0.000001631   -0.000005664
     41        1           0.000038878   -0.000012219    0.000047921
     42        1          -0.000040973   -0.000014887   -0.000101625
     43        1          -0.000089391    0.000123643   -0.000101628
     44        1          -0.000044809    0.000072099   -0.000031766
     45        1          -0.000042035    0.000141404   -0.000061792
     46        8          -0.003022124   -0.001002066   -0.000153402
     47        1           0.000337361    0.000216755    0.001473219
     48        1          -0.000613781    0.001149077   -0.000864460
     49       27           0.003865226   -0.000848808   -0.001293691
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003865226 RMS     0.000637097

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003106271 RMS     0.000442088
 Search for a local minimum.
 Step number  15 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    9   10   11   14   12
                                                     15
 ITU=  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00087   0.00230   0.00230   0.00230   0.00384
     Eigenvalues ---    0.00716   0.00767   0.00872   0.01119   0.01312
     Eigenvalues ---    0.01440   0.01451   0.01461   0.01618   0.01677
     Eigenvalues ---    0.01847   0.01854   0.01863   0.01898   0.01931
     Eigenvalues ---    0.02020   0.02057   0.02128   0.02162   0.02229
     Eigenvalues ---    0.02279   0.02284   0.02462   0.02911   0.03819
     Eigenvalues ---    0.04042   0.04056   0.04208   0.04281   0.05030
     Eigenvalues ---    0.05302   0.05328   0.05344   0.05360   0.05375
     Eigenvalues ---    0.05401   0.05566   0.05572   0.05576   0.06816
     Eigenvalues ---    0.07955   0.09382   0.09474   0.09502   0.10089
     Eigenvalues ---    0.11342   0.11642   0.11803   0.12828   0.12868
     Eigenvalues ---    0.13022   0.13722   0.15821   0.15992   0.15994
     Eigenvalues ---    0.15998   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16004
     Eigenvalues ---    0.16005   0.16014   0.16015   0.16040   0.16085
     Eigenvalues ---    0.16192   0.16372   0.17503   0.21508   0.22326
     Eigenvalues ---    0.22624   0.22746   0.22791   0.23272   0.23473
     Eigenvalues ---    0.23653   0.23968   0.24243   0.24859   0.24885
     Eigenvalues ---    0.25012   0.27396   0.27742   0.28016   0.31805
     Eigenvalues ---    0.32000   0.32155   0.33711   0.33718   0.33764
     Eigenvalues ---    0.33809   0.33843   0.34010   0.34018   0.34028
     Eigenvalues ---    0.34083   0.34094   0.34168   0.34238   0.34256
     Eigenvalues ---    0.34405   0.35232   0.35755   0.36010   0.36196
     Eigenvalues ---    0.36318   0.36349   0.36367   0.39306   0.39756
     Eigenvalues ---    0.40447   0.42730   0.42943   0.43057   0.45277
     Eigenvalues ---    0.45417   0.45460   0.45553   0.45576   0.45768
     Eigenvalues ---    0.47336   0.49443   0.49622   0.50045   0.52255
     Eigenvalues ---    0.54309   0.54878   0.550021000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.57716654D-03 EMin= 8.73598081D-04
 Quartic linear search produced a step of  0.00025.
 Iteration  1 RMS(Cart)=  0.14821292 RMS(Int)=  0.00901553
 Iteration  2 RMS(Cart)=  0.01792297 RMS(Int)=  0.00063711
 Iteration  3 RMS(Cart)=  0.00018483 RMS(Int)=  0.00062955
 New curvilinear step failed, DQL= 3.23D-04 SP=-4.97D-04.
 ITry= 1 IFail=1 DXMaxC= 8.11D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13649957 RMS(Int)=  0.00737495
 Iteration  2 RMS(Cart)=  0.01315172 RMS(Int)=  0.00051154
 Iteration  3 RMS(Cart)=  0.00007401 RMS(Int)=  0.00051023
 New curvilinear step failed, DQL= 3.63D-04 SP=-1.60D-04.
 ITry= 2 IFail=1 DXMaxC= 7.37D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12205958 RMS(Int)=  0.00587402
 Iteration  2 RMS(Cart)=  0.01028836 RMS(Int)=  0.00040378
 Iteration  3 RMS(Cart)=  0.00003304 RMS(Int)=  0.00040346
 New curvilinear step failed, DQL= 3.11D-04 SP=-6.82D-05.
 ITry= 3 IFail=1 DXMaxC= 6.61D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10732088 RMS(Int)=  0.00453205
 Iteration  2 RMS(Cart)=  0.00783706 RMS(Int)=  0.00030916
 Iteration  3 RMS(Cart)=  0.00000892 RMS(Int)=  0.00030913
 New curvilinear step failed, DQL= 2.54D-04 SP=-1.67D-05.
 ITry= 4 IFail=1 DXMaxC= 5.84D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09237994 RMS(Int)=  0.00335232
 Iteration  2 RMS(Cart)=  0.00573083 RMS(Int)=  0.00022728
 New curvilinear step failed, DQL= 1.68D-04 SP=-3.27D-02.
 ITry= 5 IFail=1 DXMaxC= 5.05D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07726286 RMS(Int)=  0.00234161
 Iteration  2 RMS(Cart)=  0.00396265 RMS(Int)=  0.00015798
 New curvilinear step failed, DQL= 7.75D-05 SP=-1.03D-01.
 ITry= 6 IFail=1 DXMaxC= 4.25D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06199660 RMS(Int)=  0.00150594
 Iteration  2 RMS(Cart)=  0.00252623 RMS(Int)=  0.00010121
 New curvilinear step failed, DQL= 3.05D-05 SP=-1.58D-01.
 ITry= 7 IFail=1 DXMaxC= 3.43D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04660881 RMS(Int)=  0.00085038
 Iteration  2 RMS(Cart)=  0.00141607 RMS(Int)=  0.00005699
 New curvilinear step failed, DQL= 9.31D-06 SP=-2.01D-01.
 ITry= 8 IFail=1 DXMaxC= 2.59D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03112767 RMS(Int)=  0.00037904
 Iteration  2 RMS(Cart)=  0.00062744 RMS(Int)=  0.00002535
 New curvilinear step failed, DQL= 1.78D-06 SP=-2.31D-01.
 ITry= 9 IFail=1 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01558180 RMS(Int)=  0.00009494
 Iteration  2 RMS(Cart)=  0.00015645 RMS(Int)=  0.00000634
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000634
 ITry=10 IFail=0 DXMaxC= 8.77D-02 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528   0.00001   0.00000   0.00000   0.00000  -6.39528
    Y1       -5.00425  -0.00002   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00002   0.00000   0.00000   0.00000   5.81252
    X8       -3.86634   0.00010   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95286   0.00003   0.00000   0.00000   0.00000   7.95286
    Z8        5.10348   0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00027   0.00000   0.00000   0.00000   9.87683
   Y15        0.52831   0.00021   0.00000   0.00000   0.00000   0.52831
   Z15        4.60240   0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.93784   0.00004   0.00000   0.00143   0.00014   2.93799
    R2        2.06955  -0.00004   0.00000   0.00001   0.00000   2.06955
    R3        2.07151   0.00007   0.00000  -0.00053  -0.00005   2.07146
    R4        2.07293   0.00002   0.00000   0.00023   0.00003   2.07295
    R5        2.84033  -0.00018   0.00000   0.00039   0.00004   2.84037
    R6        2.07032  -0.00003   0.00000  -0.00021  -0.00002   2.07030
    R7        2.07527   0.00000   0.00000  -0.00001   0.00000   2.07527
    R8        2.61618  -0.00043   0.00000  -0.00305  -0.00031   2.61587
    R9        2.65350   0.00037   0.00000   0.00208   0.00021   2.65371
   R10        2.66327  -0.00020   0.00000   0.00017   0.00002   2.66329
   R11        2.03711  -0.00010   0.00000  -0.00099  -0.00010   2.03701
   R12        2.57540   0.00000   0.00000  -0.00061  -0.00006   2.57535
   R13        1.91814  -0.00012   0.00000  -0.00019  -0.00002   1.91812
   R14        2.54902  -0.00005   0.00000   0.00189   0.00019   2.54921
   R15        2.03547   0.00000   0.00000  -0.00026  -0.00003   2.03544
   R16        3.71167   0.00042   0.00000  -0.00752  -0.00075   3.71092
   R17        2.93646  -0.00043   0.00000  -0.00240  -0.00024   2.93622
   R18        2.07317  -0.00042   0.00000  -0.00296  -0.00030   2.07288
   R19        2.06979  -0.00010   0.00000   0.00029   0.00004   2.06983
   R20        2.07352  -0.00060   0.00000  -0.00273  -0.00028   2.07324
   R21        2.84620   0.00008   0.00000   0.00089   0.00008   2.84628
   R22        2.07403  -0.00053   0.00000  -0.00154  -0.00015   2.07388
   R23        2.07629  -0.00063   0.00000  -0.00343  -0.00034   2.07594
   R24        2.61861  -0.00020   0.00000  -0.00140  -0.00014   2.61847
   R25        2.65018   0.00012   0.00000   0.00243   0.00024   2.65042
   R26        2.66513  -0.00055   0.00000  -0.00550  -0.00055   2.66458
   R27        2.03753  -0.00009   0.00000  -0.00041  -0.00004   2.03748
   R28        2.58192   0.00006   0.00000  -0.00150  -0.00015   2.58177
   R29        1.91823  -0.00014   0.00000  -0.00017  -0.00002   1.91822
   R30        2.54692  -0.00034   0.00000   0.00262   0.00026   2.54718
   R31        2.03710  -0.00011   0.00000  -0.00061  -0.00006   2.03704
   R32        3.75306  -0.00005   0.00000  -0.02238  -0.00224   3.75082
   R33        2.91565  -0.00012   0.00000  -0.00165  -0.00016   2.91549
   R34        2.07307   0.00005   0.00000   0.00019   0.00001   2.07308
   R35        2.07293  -0.00001   0.00000   0.00026   0.00003   2.07296
   R36        2.06810  -0.00002   0.00000  -0.00020  -0.00002   2.06808
   R37        2.84526   0.00010   0.00000   0.00124   0.00012   2.84539
   R38        2.07810   0.00003   0.00000   0.00007   0.00001   2.07811
   R39        2.07835   0.00000   0.00000   0.00044   0.00004   2.07839
   R40        2.62200  -0.00001   0.00000   0.00097   0.00009   2.62209
   R41        2.65362   0.00019   0.00000   0.00029   0.00003   2.65365
   R42        2.66032   0.00029   0.00000   0.00463   0.00046   2.66078
   R43        2.03552   0.00000   0.00000  -0.00001   0.00000   2.03552
   R44        2.57849  -0.00018   0.00000  -0.00259  -0.00026   2.57824
   R45        1.91833  -0.00004   0.00000   0.00010   0.00001   1.91834
   R46        2.55067  -0.00007   0.00000   0.00007   0.00001   2.55068
   R47        2.03868   0.00003   0.00000   0.00041   0.00004   2.03872
   R48        3.72442   0.00015   0.00000  -0.02859  -0.00286   3.72156
   R49        1.84951  -0.00116   0.00000  -0.00276  -0.00028   1.84923
   R50        1.84518   0.00145   0.00000   0.00228   0.00023   1.84541
   R51        3.81135   0.00203   0.00000   0.03298   0.00330   3.81465
    A1        1.91518   0.00008   0.00000   0.00083   0.00008   1.91527
    A2        1.93970  -0.00008   0.00000  -0.00099  -0.00010   1.93960
    A3        1.95021   0.00003   0.00000  -0.00076  -0.00008   1.95013
    A4        1.88549   0.00001   0.00000   0.00027   0.00003   1.88552
    A5        1.88066  -0.00005   0.00000  -0.00021  -0.00002   1.88064
    A6        1.89046   0.00001   0.00000   0.00091   0.00009   1.89055
    A7        1.96132  -0.00033   0.00000   0.00039   0.00005   1.96137
    A8        1.91022   0.00004   0.00000  -0.00278  -0.00028   1.90993
    A9        1.91391   0.00014   0.00000   0.00232   0.00023   1.91414
   A10        1.89890   0.00006   0.00000   0.00191   0.00019   1.89909
   A11        1.91946   0.00014   0.00000  -0.00118  -0.00012   1.91934
   A12        1.85703  -0.00002   0.00000  -0.00074  -0.00007   1.85695
   A13        2.29893  -0.00009   0.00000   0.00264   0.00026   2.29919
   A14        2.15478   0.00012   0.00000  -0.00069  -0.00006   2.15471
   A15        1.82710  -0.00005   0.00000  -0.00156  -0.00016   1.82695
   A16        1.91092   0.00012   0.00000   0.00300   0.00030   1.91122
   A17        2.23638  -0.00007   0.00000  -0.00106  -0.00011   2.23627
   A18        2.13589  -0.00005   0.00000  -0.00195  -0.00020   2.13569
   A19        1.91488  -0.00006   0.00000   0.00061   0.00006   1.91494
   A20        2.18108  -0.00001   0.00000  -0.00082  -0.00008   2.18100
   A21        2.18714   0.00008   0.00000   0.00030   0.00003   2.18717
   A22        1.90648  -0.00012   0.00000   0.00001   0.00000   1.90648
   A23        2.17600   0.00012   0.00000   0.00131   0.00013   2.17613
   A24        2.20068   0.00000   0.00000  -0.00125  -0.00013   2.20056
   A25        1.86519   0.00011   0.00000  -0.00196  -0.00020   1.86500
   A26        2.14947  -0.00014   0.00000   0.00113   0.00010   2.14957
   A27        2.25851  -0.00001   0.00000   0.00101   0.00011   2.25862
   A28        1.94154  -0.00010   0.00000  -0.00001   0.00000   1.94154
   A29        1.91444   0.00022   0.00000   0.00248   0.00024   1.91468
   A30        1.94704  -0.00011   0.00000  -0.00203  -0.00020   1.94684
   A31        1.88364  -0.00004   0.00000  -0.00253  -0.00026   1.88338
   A32        1.89111   0.00005   0.00000   0.00190   0.00020   1.89131
   A33        1.88404  -0.00001   0.00000   0.00015   0.00001   1.88405
   A34        1.96862   0.00027   0.00000  -0.00286  -0.00031   1.96831
   A35        1.90398  -0.00016   0.00000  -0.00216  -0.00021   1.90378
   A36        1.91466  -0.00008   0.00000   0.00060   0.00007   1.91472
   A37        1.90353  -0.00009   0.00000   0.00419   0.00042   1.90395
   A38        1.91413  -0.00001   0.00000   0.00118   0.00012   1.91426
   A39        1.85542   0.00005   0.00000  -0.00083  -0.00009   1.85533
   A40        2.29351  -0.00036   0.00000  -0.00230  -0.00023   2.29328
   A41        2.16190   0.00071   0.00000   0.00473   0.00047   2.16237
   A42        1.82706  -0.00035   0.00000  -0.00220  -0.00022   1.82684
   A43        1.91139   0.00028   0.00000   0.00234   0.00023   1.91162
   A44        2.23589  -0.00013   0.00000  -0.00360  -0.00036   2.23553
   A45        2.13531  -0.00015   0.00000   0.00044   0.00004   2.13536
   A46        1.91509   0.00013   0.00000   0.00114   0.00011   1.91520
   A47        2.18125  -0.00012   0.00000  -0.00145  -0.00014   2.18111
   A48        2.18683  -0.00001   0.00000   0.00027   0.00003   2.18686
   A49        1.90608  -0.00021   0.00000  -0.00209  -0.00021   1.90587
   A50        2.17270   0.00026   0.00000   0.00550   0.00055   2.17325
   A51        2.20430  -0.00005   0.00000  -0.00331  -0.00033   2.20397
   A52        1.86513   0.00015   0.00000   0.00078   0.00008   1.86521
   A53        2.10071   0.00007   0.00000   0.00648   0.00065   2.10136
   A54        2.31732  -0.00022   0.00000  -0.00751  -0.00076   2.31656
   A55        1.94737   0.00000   0.00000   0.00045   0.00005   1.94742
   A56        1.94662   0.00004   0.00000   0.00113   0.00011   1.94673
   A57        1.91580   0.00001   0.00000  -0.00025  -0.00003   1.91577
   A58        1.89787  -0.00005   0.00000  -0.00075  -0.00007   1.89780
   A59        1.87547   0.00000   0.00000  -0.00051  -0.00005   1.87542
   A60        1.87803  -0.00001   0.00000  -0.00016  -0.00002   1.87801
   A61        1.97695   0.00030   0.00000   0.00587   0.00058   1.97753
   A62        1.90874  -0.00016   0.00000   0.00028   0.00003   1.90877
   A63        1.90828   0.00003   0.00000  -0.00118  -0.00012   1.90816
   A64        1.90502  -0.00003   0.00000  -0.00122  -0.00012   1.90490
   A65        1.90587  -0.00019   0.00000  -0.00311  -0.00031   1.90556
   A66        1.85503   0.00004   0.00000  -0.00109  -0.00011   1.85492
   A67        2.31087   0.00039   0.00000   0.00525   0.00051   2.31139
   A68        2.14434  -0.00047   0.00000  -0.00594  -0.00058   2.14376
   A69        1.82797   0.00008   0.00000   0.00071   0.00007   1.82804
   A70        1.90995  -0.00022   0.00000  -0.00215  -0.00021   1.90974
   A71        2.24316   0.00024   0.00000   0.00275   0.00027   2.24344
   A72        2.12999  -0.00002   0.00000  -0.00057  -0.00006   2.12993
   A73        1.91328   0.00002   0.00000   0.00097   0.00010   1.91338
   A74        2.18425   0.00002   0.00000   0.00087   0.00009   2.18434
   A75        2.18564  -0.00004   0.00000  -0.00183  -0.00018   2.18546
   A76        1.90696   0.00000   0.00000   0.00057   0.00005   1.90702
   A77        2.16692   0.00006   0.00000   0.00154   0.00016   2.16707
   A78        2.20931  -0.00006   0.00000  -0.00211  -0.00021   2.20910
   A79        1.86651   0.00013   0.00000   0.00004   0.00001   1.86651
   A80        2.22566   0.00068   0.00000   0.01146   0.00113   2.22679
   A81        2.19083  -0.00081   0.00000  -0.01142  -0.00113   2.18971
   A82        1.95371   0.00011   0.00000   0.00050   0.00005   1.95375
   A83        2.23704  -0.00116   0.00000  -0.00700  -0.00070   2.23633
   A84        2.09090   0.00105   0.00000   0.00888   0.00088   2.09178
   A85        2.14868   0.00063   0.00000   0.04462   0.00444   2.15312
   A86        1.74141  -0.00001   0.00000  -0.01112  -0.00110   1.74031
   A87        1.76543  -0.00201   0.00000  -0.07418  -0.00743   1.75800
   A88        1.76084  -0.00116   0.00000  -0.04460  -0.00445   1.75638
   A89        1.60763  -0.00001   0.00000  -0.03833  -0.00378   1.60385
   A90        2.50658   0.00311   0.00000   0.15439   0.01544   2.52202
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    D2        1.02436   0.00006   0.00000   0.00055   0.00006   1.02442
    D3       -1.00659  -0.00001   0.00000   0.00171   0.00017  -1.00642
    D4        1.05179  -0.00007   0.00000   0.00105   0.00010   1.05190
    D5       -1.05992   0.00005   0.00000   0.00031   0.00003  -1.05990
    D6       -3.09088  -0.00002   0.00000   0.00147   0.00015  -3.09073
    D7       -1.06218  -0.00005   0.00000   0.00110   0.00011  -1.06207
    D8        3.10928   0.00008   0.00000   0.00036   0.00004   3.10932
    D9        1.07833   0.00000   0.00000   0.00152   0.00015   1.07848
   D10       -1.58303   0.00014   0.00000   0.02751   0.00275  -1.58028
   D11        1.47265  -0.00005   0.00000   0.03445   0.00345   1.47610
   D12        0.53517   0.00001   0.00000   0.02556   0.00256   0.53772
   D13       -2.69233  -0.00018   0.00000   0.03251   0.00325  -2.68908
   D14        2.56277   0.00009   0.00000   0.02511   0.00251   2.56528
   D15       -0.66473  -0.00010   0.00000   0.03205   0.00321  -0.66152
   D16        3.05043   0.00002   0.00000   0.00885   0.00089   3.05132
   D17       -0.09098   0.00011   0.00000   0.04591   0.00459  -0.08639
   D18       -0.01709   0.00018   0.00000   0.00287   0.00029  -0.01680
   D19        3.12468   0.00027   0.00000   0.03992   0.00399   3.12867
   D20       -3.06612   0.00006   0.00000  -0.00494  -0.00050  -3.06662
   D21        0.08878   0.00002   0.00000  -0.01201  -0.00120   0.08758
   D22        0.00921  -0.00009   0.00000   0.00059   0.00006   0.00927
   D23       -3.11907  -0.00013   0.00000  -0.00647  -0.00065  -3.11972
   D24        0.01903  -0.00020   0.00000  -0.00534  -0.00053   0.01849
   D25       -2.98377   0.00012   0.00000  -0.00665  -0.00067  -2.98444
   D26       -3.12273  -0.00029   0.00000  -0.03985  -0.00398  -3.12671
   D27        0.15766   0.00004   0.00000  -0.04116  -0.00412   0.15354
   D28        0.00242  -0.00004   0.00000  -0.00401  -0.00040   0.00202
   D29        3.13719   0.00000   0.00000   0.00663   0.00066   3.13786
   D30        3.13064   0.00000   0.00000   0.00308   0.00031   3.13095
   D31       -0.01777   0.00005   0.00000   0.01371   0.00137  -0.01640
   D32       -0.01292   0.00015   0.00000   0.00569   0.00057  -0.01235
   D33        2.97821  -0.00022   0.00000   0.00710   0.00071   2.97892
   D34        3.13561   0.00011   0.00000  -0.00515  -0.00051   3.13510
   D35       -0.15644  -0.00026   0.00000  -0.00374  -0.00037  -0.15682
   D36        1.07563  -0.00028   0.00000   0.01569   0.00158   1.07721
   D37        2.99462  -0.00150   0.00000  -0.03043  -0.00304   2.99158
   D38       -0.66941   0.00093   0.00000   0.10067   0.01006  -0.65934
   D39       -1.89377   0.00012   0.00000   0.01431   0.00144  -1.89233
   D40        0.02522  -0.00110   0.00000  -0.03181  -0.00318   0.02204
   D41        2.64438   0.00133   0.00000   0.09928   0.00992   2.65430
   D42       -1.05396   0.00009   0.00000  -0.00433  -0.00044  -1.05440
   D43        1.06410   0.00005   0.00000  -0.00242  -0.00025   1.06385
   D44        3.08998  -0.00003   0.00000  -0.00431  -0.00043   3.08955
   D45       -3.13661   0.00006   0.00000  -0.00279  -0.00028  -3.13689
   D46       -1.01856   0.00002   0.00000  -0.00087  -0.00009  -1.01865
   D47        1.00733  -0.00006   0.00000  -0.00276  -0.00027   1.00705
   D48        1.05994   0.00001   0.00000  -0.00332  -0.00033   1.05961
   D49       -3.10519  -0.00004   0.00000  -0.00141  -0.00014  -3.10533
   D50       -1.07931  -0.00012   0.00000  -0.00329  -0.00032  -1.07963
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   D53       -0.89705  -0.00021   0.00000  -0.14194  -0.01419  -0.91124
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   D58        0.01028  -0.00013   0.00000  -0.03085  -0.00308   0.00720
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   D79        1.19282  -0.00212   0.00000  -0.16897  -0.01690   1.17592
   D80        2.49855  -0.00006   0.00000  -0.11473  -0.01147   2.48708
   D81        0.58948   0.00056   0.00000  -0.08609  -0.00859   0.58088
   D82       -1.95590  -0.00237   0.00000  -0.22150  -0.02216  -1.97806
   D83       -1.07032   0.00004   0.00000   0.00106   0.00011  -1.07021
   D84        3.08392  -0.00001   0.00000  -0.00159  -0.00016   3.08376
   D85        1.05940   0.00002   0.00000   0.00022   0.00002   1.05942
   D86        1.05606   0.00001   0.00000   0.00122   0.00013   1.05619
   D87       -1.07289  -0.00004   0.00000  -0.00142  -0.00014  -1.07303
   D88       -3.09741  -0.00001   0.00000   0.00038   0.00004  -3.09737
   D89        3.13583   0.00003   0.00000   0.00157   0.00016   3.13599
   D90        1.00688  -0.00002   0.00000  -0.00108  -0.00011   1.00677
   D91       -1.01764   0.00001   0.00000   0.00073   0.00007  -1.01757
   D92        0.07836   0.00017   0.00000  -0.00454  -0.00046   0.07790
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   D95       -0.92810  -0.00007   0.00000  -0.00768  -0.00077  -0.92887
   D96       -2.05270   0.00006   0.00000  -0.00477  -0.00048  -2.05318
   D97        1.09299  -0.00014   0.00000  -0.01138  -0.00114   1.09185
   D98        3.13226   0.00060   0.00000   0.00173   0.00017   3.13243
   D99        0.00426  -0.00007   0.00000  -0.00134  -0.00014   0.00413
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   D106       0.01358  -0.00075   0.00000  -0.00959  -0.00096   0.01262
   D107      -3.10807  -0.00069   0.00000  -0.01357  -0.00135  -3.10942
   D108      -3.14056  -0.00013   0.00000  -0.00672  -0.00067  -3.14124
   D109       0.02098  -0.00007   0.00000  -0.01070  -0.00107   0.01991
   D110       0.00052   0.00008   0.00000  -0.00323  -0.00032   0.00020
   D111      -3.14031   0.00024   0.00000   0.00133   0.00013  -3.14018
   D112      -3.13687  -0.00020   0.00000  -0.00378  -0.00038  -3.13724
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   D115       3.11364   0.00037   0.00000   0.01195   0.00119   3.11484
   D116       3.13230   0.00024   0.00000   0.00304   0.00031   3.13261
   D117      -0.02873   0.00020   0.00000   0.00725   0.00072  -0.02801
   D118      -1.32512  -0.00018   0.00000  -0.01639  -0.00163  -1.32675
   D119       0.88618   0.00008   0.00000   0.01170   0.00116   0.88735
   D120       2.78723   0.00039   0.00000  -0.02153  -0.00217   2.78505
   D121       1.83992  -0.00013   0.00000  -0.02126  -0.00211   1.83780
   D122      -2.23196   0.00012   0.00000   0.00683   0.00068  -2.23128
   D123      -0.33092   0.00044   0.00000  -0.02639  -0.00266  -0.33358
   D124      -0.84666   0.00044   0.00000   0.20192   0.02021  -0.82646
   D125      -3.01717   0.00016   0.00000   0.17917   0.01790  -2.99927
   D126       1.31764   0.00045   0.00000   0.22596   0.02260   1.34024
   D127       2.35973   0.00025   0.00000   0.15208   0.01522   2.37496
   D128       0.18922  -0.00004   0.00000   0.12934   0.01291   0.20214
   D129      -1.75915   0.00025   0.00000   0.17613   0.01762  -1.74153
         Item               Value     Threshold  Converged?
 Maximum Force            0.003101     0.000015     NO 
 RMS     Force            0.000449     0.000010     NO 
 Maximum Displacement     0.087748     0.000060     NO 
 RMS     Displacement     0.015598     0.000040     NO 
 Predicted change in Energy=-2.513704D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384238   -2.648136    3.075852
      2          6           0       -3.121208   -3.317688    1.697571
      3          6           0       -1.903786   -2.761071    1.014013
      4          6           0       -1.744424   -1.709728    0.127751
      5          7           0       -0.598923   -3.214546    1.266407
      6          6           0        0.294055   -2.456772    0.569534
      7          7           0       -0.372705   -1.517311   -0.132326
      8          6           0       -2.045980    4.208471    2.700644
      9          6           0       -1.912006    4.569340    1.195299
     10          6           0       -0.968821    3.655150    0.458239
     11          6           0       -1.071644    2.316845    0.114230
     12          7           0        0.301145    4.041694    0.005594
     13          6           0        0.926647    2.976635   -0.578302
     14          7           0        0.114828    1.901951   -0.524786
     15          6           0        5.226595    0.279568    2.435483
     16          6           0        5.550462   -0.145644    0.988222
     17          6           0        4.330790   -0.253076    0.111849
     18          6           0        2.990923    0.031680    0.333144
     19          7           0        4.383551   -0.716256   -1.212765
     20          6           0        3.131784   -0.697282   -1.755124
     21          7           0        2.255491   -0.238324   -0.836799
     22          1           0       -4.281062   -3.080611    3.531968
     23          1           0       -3.545540   -1.569400    2.966787
     24          1           0       -2.548351   -2.803450    3.769026
     25          1           0       -3.990538   -3.168057    1.047862
     26          1           0       -3.014852   -4.402897    1.828034
     27          1           0       -2.508573   -1.096840   -0.322138
     28          1           0       -0.361141   -3.996554    1.868240
     29          1           0        1.362161   -2.594229    0.590113
     30          1           0       -2.432287    3.190316    2.832396
     31          1           0       -2.744510    4.899090    3.185197
     32          1           0       -1.082424    4.282474    3.220010
     33          1           0       -2.902147    4.518491    0.724732
     34          1           0       -1.574739    5.609751    1.092397
     35          1           0       -1.887504    1.640175    0.311678
     36          1           0        0.691774    4.974290    0.095352
     37          1           0        1.919408    3.005828   -0.997305
     38          1           0        4.756899    1.270377    2.469375
     39          1           0        4.563291   -0.441853    2.928339
     40          1           0        6.149788    0.333764    3.020674
     41          1           0        6.071983   -1.113722    1.000648
     42          1           0        6.251526    0.576552    0.544839
     43          1           0        2.524296    0.412176    1.226306
     44          1           0        5.225643   -1.015717   -1.694136
     45          1           0        2.903446   -1.007070   -2.762993
     46          8           0       -1.108483    0.243808   -2.533100
     47          1           0       -1.514408   -0.446231   -3.095836
     48          1           0       -1.443897    1.135056   -2.749474
     49         27           0        0.325698    0.023345   -1.129757
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554716   0.000000
     3  C    2.540801   1.503060   0.000000
     4  C    3.501557   2.635413   1.384261   0.000000
     5  N    3.369405   2.560949   1.404283   2.207530   0.000000
     6  C    4.455119   3.698332   2.262889   2.215546   1.362815
     7  N    4.543181   3.760870   2.281499   1.409353   2.210935
     8  C    6.996054   7.668463   7.172130   6.460324   7.697544
     9  C    7.602362   7.994976   7.332656   6.371376   7.894183
    10  C    7.239997   7.401971   6.507760   5.430718   6.926954
    11  C    6.226582   6.201260   5.223724   4.082413   5.669855
    12  N    8.231790   8.290705   7.221928   6.105582   7.419757
    13  C    7.973370   7.821971   6.593033   5.440141   6.637850
    14  N    6.775792   6.531112   5.309094   4.114225   5.467757
    15  C    9.117454   9.119790   7.880888   7.607761   6.892912
    16  C    9.510496   9.260826   7.899806   7.510135   6.878262
    17  C    8.604841   8.212103   6.780404   6.247425   5.865611
    18  C    7.439525   7.101976   5.676374   5.049574   4.929093
    19  N    9.080911   8.459250   6.976419   6.351066   6.100230
    20  C    8.342823   7.608386   6.106088   5.324253   5.420742
    21  N    7.274791   6.694356   5.204743   4.369749   4.629153
    22  H    1.095157   2.183227   3.477591   4.461227   4.325372
    23  H    1.096168   2.201699   2.815806   3.365092   3.778935
    24  H    1.096960   2.209872   2.829727   3.886054   3.198807
    25  H    2.179600   1.095557   2.126339   2.831671   3.398966
    26  H    2.184647   1.098186   2.143057   3.429011   2.750330
    27  H    3.836618   3.063773   2.218272   1.077940   3.264187
    28  H    3.523588   2.847447   2.153108   3.189411   1.015026
    29  H    5.358181   4.674446   3.297565   3.262972   2.165183
    30  H    5.920557   6.642029   6.245384   5.639032   6.843668
    31  H    7.575080   8.358850   8.006180   7.350145   8.609088
    32  H    7.304279   8.014794   7.426479   6.775456   7.762451
    33  H    7.557825   7.899373   7.353395   6.362972   8.086909
    34  H    8.683379   9.080581   8.377653   7.384721   8.879792
    35  H    5.316999   5.293687   4.456961   3.357998   5.112755
    36  H    9.143229   9.266220   8.210766   7.114225   8.372234
    37  H    8.757087   8.523908   7.205507   6.076667   7.082333
    38  H    9.055422   9.149349   7.920567   7.525386   7.088477
    39  H    8.249404   8.296791   7.132076   7.016984   6.090837
    40  H    9.989615  10.051619   8.858032   8.652366   7.823877
    41  H    9.802092   9.479342   8.144128   7.887546   6.998934
    42  H   10.471513  10.214794   8.824339   8.326839   7.862680
    43  H    6.906309   6.782749   5.451832   4.891960   4.786358
    44  H    9.977355   9.299067   7.823623   7.237593   6.893855
    45  H    8.736142   7.844236   6.360171   5.518407   5.777162
    46  O    6.708408   5.885056   4.716334   3.361673   5.162956
    47  H    6.814277   5.814105   4.732965   3.469991   5.246984
    48  H    7.211927   6.512796   5.436464   4.057281   5.979994
    49  Co   6.211891   5.571126   4.161649   2.978300   4.132852
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348986   0.000000
     8  C    7.378540   6.603798   0.000000
     9  C    7.390841   6.417114   1.553782   0.000000
    10  C    6.242022   5.240084   2.548493   1.506186   0.000000
    11  C    4.985966   3.905132   3.349196   2.636030   1.385632
    12  N    6.522894   5.601396   3.577724   2.567459   1.402540
    13  C    5.589242   4.699231   4.594063   3.706793   2.264420
    14  N    4.497570   3.476071   4.515808   3.765861   2.283493
    15  C    5.941319   6.416742   8.270244   8.420203   7.327157
    16  C    5.757294   6.182314   8.921695   8.829631   7.564917
    17  C    4.621795   4.876554   8.201857   7.962541   6.593944
    18  C    3.677142   3.732295   6.958522   6.735901   5.368869
    19  N    4.788524   4.942773   8.994808   8.565648   7.109805
    20  C    4.068482   3.948084   8.410084   7.866519   6.376332
    21  N    3.278188   3.006577   7.126720   6.679153   5.218473
    22  H    5.486063   5.580878   7.669250   8.342313   8.111056
    23  H    4.612672   4.435549   5.975224   6.594750   6.342572
    24  H    4.293740   4.648455   7.110615   7.834987   7.427633
    25  H    4.369492   4.148074   7.805520   8.013073   7.485625
    26  H    4.039813   4.376135   8.709524   9.061880   8.425836
    27  H    3.240250   2.185122   6.123522   5.896109   5.055812
    28  H    2.118217   3.185755   8.417482   8.731126   7.804226
    29  H    1.077111   2.165970   7.895979   7.899565   6.671252
    30  H    6.666565   5.932386   1.096919   2.202836   2.827441
    31  H    8.377547   7.602738   1.095305   2.182084   3.483785
    32  H    7.371375   6.736421   1.097114   2.206796   2.834399
    33  H    7.674248   6.600267   2.175629   1.097451   2.134039
    34  H    8.296660   7.330747   2.184517   1.098541   2.142372
    35  H    4.648727   3.530081   3.511184   3.059640   2.219366
    36  H    7.456790   6.582237   3.856076   2.855440   2.151602
    37  H    5.910732   5.144002   5.553871   4.683141   3.298802
    38  H    6.117027   6.391627   7.413841   7.548557   6.520405
    39  H    5.277332   5.906635   8.084542   8.369286   7.313761
    40  H    6.934319   7.477352   9.071184   9.287874   8.262704
    41  H    5.947612   6.555952   9.854798   9.801997   8.521107
    42  H    6.685292   6.980204   9.310582   9.110911   7.849756
    43  H    3.692721   3.736498   6.121515   6.079782   4.827906
    44  H    5.614392   5.833725   9.974103   9.512503   8.051155
    45  H    4.473957   4.232484   9.030504   8.363791   6.863460
    46  O    4.345869   3.067022   6.632460   5.766874   4.539258
    47  H    4.554970   3.351580   7.453052   6.612705   5.454396
    48  H    5.190137   3.877109   6.285870   5.251158   4.106823
    49  Co   3.006588   1.963736   6.149155   5.574879   4.169835
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207138   0.000000
    13  C    2.215421   1.366213   0.000000
    14  N    1.410034   2.212355   1.347909   0.000000
    15  C    7.014736   6.657178   5.903103   6.125805   0.000000
    16  C    7.118989   6.786361   5.795023   6.002330   1.542809
    17  C    5.982541   5.890194   4.742946   4.777424   2.546655
    18  C    4.666299   4.839670   3.710085   3.536365   3.078881
    19  N    6.381204   6.386589   5.098056   5.054732   3.874545
    20  C    5.499841   5.794009   4.443558   4.167946   4.785776
    21  N    4.301532   4.779922   3.488354   3.043119   4.450112
    22  H    7.149393   9.173830   8.983584   7.785052  10.143402
    23  H    5.418500   7.419571   7.296202   6.135117   8.980608
    24  H    6.461858   8.314989   8.023980   6.904357   8.469540
    25  H    6.282973   8.454902   8.036191   6.710606   9.938166
    26  H    7.201952   9.253553   8.705364   7.421710   9.498206
    27  H    3.729400   5.865702   5.334750   3.989492   8.326571
    28  H    6.590930   8.277772   7.501289   6.383219   7.059021
    29  H    5.501682   6.745583   5.708712   4.797340   5.157320
    30  H    3.162708   4.023345   4.791759   4.406626   8.202955
    31  H    4.347104   4.485646   5.597960   5.560812   9.243407
    32  H    3.675552   3.507807   4.490964   4.596063   7.512820
    33  H    2.927575   3.317465   4.328380   4.184460   9.325855
    34  H    3.471764   2.675609   3.997682   4.383799   8.744877
    35  H    1.078191   3.263613   3.240006   2.185757   7.547993
    36  H    3.189360   1.015077   2.121226   3.186958   6.934063
    37  H    3.264445   2.167395   1.077957   2.167562   5.491267
    38  H    6.372889   5.796909   5.183675   5.559920   1.097026
    39  H    6.876199   6.841822   6.099818   6.099698   1.096962
    40  H    8.033001   7.552886   6.871579   7.172882   1.094382
    41  H    7.974078   7.801988   6.760073   6.849009   2.171333
    42  H    7.539420   6.906883   5.947788   6.368661   2.170994
    43  H    4.218443   4.427860   3.519311   3.330359   2.963463
    44  H    7.350645   7.260659   5.972046   6.000050   4.327992
    45  H    5.926902   6.318787   4.954848   4.609595   5.837517
    46  O    3.362617   4.780790   3.928273   2.877369   8.051168
    47  H    4.258538   5.749484   4.900279   3.844303   8.750051
    48  H    3.120256   4.368537   3.704710   2.822585   8.491825
    49  Co   2.959766   4.175734   3.063849   1.984848   6.065919
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505713   0.000000
    18  C    2.647983   1.387553   0.000000
    19  N    2.555704   1.404251   2.211030   0.000000
    20  C    3.698683   2.262857   2.216324   1.364343   0.000000
    21  N    3.767775   2.281889   1.408023   2.213234   1.349760
    22  H   10.570882   9.687939   8.532326  10.157666   9.411901
    23  H    9.416956   8.480564   7.226678   9.003721   8.224579
    24  H    8.965912   8.197679   7.108221   8.787826   8.198543
    25  H   10.008457   8.866665   7.712972   9.013719   8.042943
    26  H    9.601776   8.609574   7.613771   8.807619   8.021954
    27  H    8.220089   6.904866   5.652203   6.959844   5.833243
    28  H    7.109922   6.254019   5.460725   6.539499   6.017847
    29  H    4.867846   3.810839   3.100693   3.988226   3.497157
    30  H    8.846123   8.062105   6.755327   8.836304   8.192536
    31  H    9.954025   9.276323   8.044941  10.083821   9.500368
    32  H    8.281563   7.715877   6.557087   8.632130   8.204236
    33  H    9.657648   8.686705   7.417080   9.178118   8.352383
    34  H    9.159908   8.379110   7.248213   8.990736   8.368895
    35  H    7.679206   6.503192   5.136804   6.870431   5.910045
    36  H    7.114618   6.369306   5.456374   6.908161   6.445513
    37  H    5.201793   4.203027   3.429838   4.469041   3.969530
    38  H    2.197424   2.839086   3.035873   4.200506   4.935491
    39  H    2.196884   2.832368   3.071093   4.154075   4.904006
    40  H    2.172530   3.480574   4.158425   4.705756   5.742791
    41  H    1.099687   2.135984   3.354167   2.812113   4.051230
    42  H    1.099839   2.136583   3.312587   2.872256   4.079862
    43  H    3.086345   2.224409   1.077152   3.267913   3.238652
    44  H    2.838587   2.154986   3.193881   1.015142   2.118812
    45  H    4.671227   3.297049   3.266912   2.162982   1.078845
    46  O    7.542740   6.068636   5.006544   5.729524   4.412569
    47  H    8.165921   6.670299   5.681928   6.197160   4.842276
    48  H    8.033158   6.592502   5.512494   6.304600   5.028226
    49  Co   5.640262   4.202232   3.040324   4.125538   2.963867
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.360098   0.000000
    23  H    7.063356   1.773183   0.000000
    24  H    7.132348   1.770679   1.777878   0.000000
    25  H    7.151794   2.502564   2.536927   3.101221   0.000000
    26  H    7.226446   2.501023   3.099531   2.557989   1.756549
    27  H    4.868083   4.683075   3.480753   4.433026   2.891895
    28  H    5.318674   4.355768   4.151900   3.133747   3.812079
    29  H    2.895583   6.382557   5.548367   5.043943   5.402795
    30  H    6.869777   6.575096   4.890019   6.067616   6.785396
    31  H    8.220067   8.133688   6.521558   7.727125   8.437988
    32  H    6.930873   8.033905   6.354172   7.256768   8.287687
    33  H    7.187969   8.217562   6.519446   7.937487   7.769943
    34  H    7.252065   9.423273   7.677083   8.882241   9.104283
    35  H    4.691713   6.195579   4.483309   5.668842   5.299416
    36  H    5.521364  10.070792   8.307819   9.191709   9.440822
    37  H    3.265461   9.798208   8.155513   8.742224   8.787891
    38  H    4.411803  10.086870   8.788757   8.464741   9.911511
    39  H    4.420818   9.249324   8.186940   7.540514   9.172588
    40  H    5.511164  10.987356   9.880501   9.276839  10.907838
    41  H    4.325291  10.837978   9.827008   9.210279  10.270192
    42  H    4.305954  11.542668  10.317628   9.962812  10.916730
    43  H    2.179865   7.989276   6.618068   6.522072   7.435924
    44  H    3.187658  11.043250   9.948086   9.668355   9.853380
    45  H    2.172795   9.774623   8.644999   8.695765   8.168200
    46  O    3.798185   7.609340   6.282971   7.146732   5.724539
    47  H    4.399842   7.649974   6.491718   7.331565   5.541642
    48  H    4.385199   8.079472   6.663830   7.695615   6.278688
    49  Co   1.969365   7.251790   5.857047   6.344210   5.792837
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.976125   0.000000
    28  H    2.684941   4.221085   0.000000
    29  H    4.895097   4.249347   2.563180   0.000000
    30  H    7.681472   5.323214   7.541242   7.272319   0.000000
    31  H    9.404358   6.950413   9.303080   8.930232   1.772530
    32  H    9.005973   6.596797   8.419610   7.757667   1.779097
    33  H    8.990058   5.725624   8.959369   8.294167   2.535165
    34  H   10.142397   6.917464   9.713693   8.728284   3.101073
    35  H    6.331585   2.877273   6.043622   5.344906   3.008944
    36  H   10.230978   6.875692   9.204770   7.614242   4.520368
    37  H    9.339094   6.074105   7.902253   5.847312   5.799818
    38  H    9.643520   8.135314   7.368600   5.476409   7.449989
    39  H    8.621415   7.810625   6.165204   4.510793   7.882891
    40  H   10.385035   9.390859   7.903920   6.115729   9.046952
    41  H    9.699165   8.681934   7.102712   4.954075   9.705804
    42  H   10.597512   8.960537   8.148132   5.827675   9.352715
    43  H    7.364046   5.477644   5.307987   3.285387   5.904685
    44  H    9.580418   7.855384   7.265539   4.757729   9.839923
    45  H    8.224076   5.937658   6.406470   4.017207   8.797526
    46  O    6.651737   2.940398   6.157189   4.890091   6.262819
    47  H    6.492383   3.017459   6.211027   5.145363   7.015048
    48  H    7.354618   3.465091   6.987779   5.738847   6.029782
    49  Co   6.284857   3.152801   5.061553   3.299076   5.773634
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773121   0.000000
    33  H    2.494713   3.097338   0.000000
    34  H    2.500643   2.555537   1.757281   0.000000
    35  H    4.428555   4.011021   3.079743   4.057694   0.000000
    36  H    4.621780   3.659217   3.676974   2.556363   4.220876
    37  H    6.544456   5.331657   5.338628   4.832839   4.251003
    38  H    8.363677   6.613159   8.500294   7.798453   6.995748
    39  H    9.055143   7.367390   9.230041   8.812945   7.265983
    40  H    9.998891   8.242386  10.233318   9.551052   8.581574
    41  H   10.892966   9.232011  10.598724  10.182625   8.450565
    42  H   10.323976   8.641598   9.967997   9.321122   8.211544
    43  H    7.192356   5.653538   6.823465   6.620786   4.669958
    44  H   11.059664   9.592255  10.126171   9.894785   7.853273
    45  H   10.107577   8.925400   8.740764   8.871330   6.278113
    46  O    7.552957   7.029209   5.666005   6.492685   3.263353
    47  H    8.338884   7.901719   6.416464   7.363412   4.012909
    48  H    7.147018   6.758079   5.064013   5.899151   3.134100
    49  Co   7.198466   6.248477   5.836476   6.305360   3.096795
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564338   0.000000
    38  H    5.990007   4.804270   0.000000
    39  H    7.235265   5.855536   1.783218   0.000000
    40  H    7.738340   6.417180   1.766725   1.768355   0.000000
    41  H    8.174967   6.181131   3.093628   2.538415   2.486317
    42  H    7.103025   5.200657   2.533602   3.093276   2.489790
    43  H    5.044807   3.469491   2.695597   2.789943   4.045997
    44  H    7.722591   5.252579   4.772920   4.704816   4.990448
    45  H    6.988440   4.493254   5.999977   5.955318   6.766637
    46  O    5.703257   4.376705   7.776973   7.903573   9.139748
    47  H    6.665805   5.302040   8.558481   8.557402   9.836665
    48  H    5.233913   4.228676   8.105835   8.414898   9.570827
    49  Co   5.113391   3.384178   5.843320   5.885724   7.158384
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759836   0.000000
    43  H    3.868509   3.792579   0.000000
    44  H    2.826262   2.932707   4.226716   0.000000
    45  H    4.920974   4.965808   4.251179   2.556389   0.000000
    46  O    8.117225   7.984620   5.230542   6.512405   4.208696
    47  H    8.647546   8.637727   5.977366   6.907775   4.465732
    48  H    8.695336   8.389515   5.663562   7.086771   4.846471
    49  Co   6.233084   6.182697   3.245930   5.040598   3.220869
                   46         47         48         49
    46  O    0.000000
    47  H    0.978570   0.000000
    48  H    0.976547   1.620311   0.000000
    49  Co   2.018626   2.733488   2.644022   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.476175   -2.638920    1.999337
      2          6           0       -4.012042   -3.282350    0.662280
      3          6           0       -2.655531   -2.796814    0.234118
      4          6           0       -2.266411   -1.732819   -0.561293
      5          7           0       -1.452327   -3.354146    0.696385
      6          6           0       -0.398020   -2.643484    0.205814
      7          7           0       -0.860444   -1.635181   -0.561814
      8          6           0       -2.631154    4.107126    2.176916
      9          6           0       -2.200717    4.504373    0.737765
     10          6           0       -1.202951    3.546094    0.142145
     11          6           0       -1.331599    2.230732   -0.274087
     12          7           0        0.151470    3.850900   -0.057241
     13          6           0        0.799476    2.761115   -0.566156
     14          7           0       -0.079300    1.748855   -0.707373
     15          6           0        4.284998   -0.343182    3.047859
     16          6           0        4.837920   -0.745436    1.664845
     17          6           0        3.794158   -0.733809    0.579674
     18          6           0        2.458792   -0.356995    0.569092
     19          7           0        4.056212   -1.157550   -0.733220
     20          6           0        2.928588   -1.028092   -1.490279
     21          7           0        1.932570   -0.534267   -0.724815
     22          1           0       -5.468325   -3.017460    2.267132
     23          1           0       -4.541515   -1.548249    1.911291
     24          1           0       -3.793220   -2.878000    2.823796
     25          1           0       -4.736115   -3.047810   -0.125728
     26          1           0       -4.004939   -4.376049    0.761193
     27          1           0       -2.892422   -1.050709   -1.113372
     28          1           0       -1.381784   -4.170341    1.295658
     29          1           0        0.636620   -2.860844    0.411828
     30          1           0       -3.102997    3.116984    2.191563
     31          1           0       -3.358004    4.832291    2.558383
     32          1           0       -1.775748    4.092573    2.863741
     33          1           0       -3.089535    4.542447    0.095152
     34          1           0       -1.780733    5.519445    0.743651
     35          1           0       -2.213667    1.610932   -0.256832
     36          1           0        0.581356    4.748442    0.142755
     37          1           0        1.851676    2.729367   -0.798230
     38          1           0        3.885130    0.678349    3.040963
     39          1           0        3.495654   -1.028304    3.380831
     40          1           0        5.087463   -0.376545    3.791235
     41          1           0        5.281711   -1.749640    1.727584
     42          1           0        5.655330   -0.063922    1.387311
     43          1           0        1.863893    0.028850    1.379940
     44          1           0        4.949763   -1.503658   -1.068316
     45          1           0        2.867512   -1.287978   -2.535572
     46          8           0       -1.025057    0.250907   -2.974738
     47          1           0       -1.367254   -0.388791   -3.631463
     48          1           0       -1.254291    1.171090   -3.207887
     49         27           0        0.110801   -0.120194   -1.347790
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1947955      0.1699062      0.1212713
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2174.5918630424 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52064.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.55D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.000247   -0.000926    0.005107 Ang=  -0.60 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3984 S= 0.7839
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.70D-05 Max=1.48D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=9.03D-06 Max=8.21D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=9.70D-06 Max=5.28D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.81D-06 Max=3.19D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.81D-06 Max=2.69D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=4.96D-06 Max=3.73D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.12D-06 Max=1.96D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.57D-06 Max=1.52D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.00D-06 Max=1.53D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.99D-06 Max=9.36D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.64D-06 Max=8.24D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.48D-06 Max=1.26D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.34D-06 Max=7.66D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.06D-06 Max=3.94D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.57D-07 Max=1.64D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.40D-07 Max=1.49D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.89D-07 Max=9.05D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.45D-07 Max=4.70D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=9.37D-08 Max=4.39D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=7.66D-08 Max=3.19D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=7.04D-08 Max=3.00D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=4.18D-08 Max=1.95D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.88D-08 Max=1.88D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.56D-08 Max=1.17D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.75D-08 Max=6.94D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=8.46D-09 Max=5.04D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=5.48D-09 Max=2.83D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=4.34D-09 Max=1.68D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
     Minimum is close to point  2 DX=  2.85D-03 DF= -4.20D-10 DXR=  2.84D-03 DFR=  8.06D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.19D-07 Max=3.00D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.71D-07 Max=1.08D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.80D-07 Max=1.31D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.46D-07 Max=8.64D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.24D-07 Max=6.14D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.11D-07 Max=4.79D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=9.04D-08 Max=3.85D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.65D-08 Max=2.95D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.42D-08 Max=1.28D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.33D-08 Max=1.08D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.23D-08 Max=1.35D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.74D-08 Max=1.14D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.03D-08 Max=6.71D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.37D-08 Max=5.88D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.60D-09 Max=6.34D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.62D-09 Max=4.56D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.26D-09 Max=4.50D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.47D-09 Max=2.66D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.12D-09 Max=2.14D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.48D-09 Max=1.45D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.70D-09 Max=9.19D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.04D-09 Max=4.40D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.46D-10 Max=2.97D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.03D-10 Max=2.78D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.06D-10 Max=1.45D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.19D-10 Max=9.51D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.65D-10 Max=7.45D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.04D-11 Max=3.24D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=5.04D-11 Max=3.29D-09 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=2.38D-11 Max=1.70D-09 NDo=     1
 Linear equations converged to 1.865D-10 1.865D-09 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53347974     a.u. after    5 cycles
            Convg  =    0.5997D-07                    67 Fock formations.
              S**2 =  1.3847                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3847 S= 0.7785
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.3847,   after     0.7540
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13199 LenP2D=   52064.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000079555   -0.000174356   -0.000031386
      3        6          -0.000452247   -0.000040488   -0.000486592
      4        6           0.000153401    0.000151672    0.000463758
      5        7           0.000369834    0.000010649    0.000265115
      6        6           0.000016272    0.000451815    0.000426000
      7        7          -0.000711395   -0.001633580   -0.001446215
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000188986    0.000061253    0.000121337
     10        6          -0.000072176    0.000459925   -0.000053282
     11        6           0.000392787    0.000038435   -0.000216891
     12        7           0.000074874   -0.000342745    0.000038563
     13        6           0.000751143   -0.000672041    0.001241287
     14        7          -0.000573427    0.000919966   -0.001193902
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000019362   -0.000170799    0.000130911
     17        6          -0.000590490   -0.001125462    0.000607102
     18        6           0.000591086    0.001512236   -0.000348470
     19        7           0.000225217    0.000478467   -0.000368503
     20        6          -0.000130677    0.000136780   -0.000253115
     21        7          -0.000048294   -0.000004261    0.002610428
     22        1           0.000044043    0.000030672    0.000024678
     23        1           0.000018076    0.000088755   -0.000042833
     24        1          -0.000006402    0.000016108    0.000025883
     25        1           0.000040234    0.000123322   -0.000000613
     26        1          -0.000041830    0.000000442   -0.000031084
     27        1           0.000072592    0.000145900    0.000290560
     28        1          -0.000063512    0.000132143    0.000009042
     29        1           0.000000709   -0.000034698   -0.000103825
     30        1           0.000129725    0.000272524   -0.000062854
     31        1           0.000067627   -0.000132264    0.000035107
     32        1          -0.000418860   -0.000070560   -0.000316446
     33        1           0.000453414    0.000129611    0.000084963
     34        1          -0.000101573   -0.000491410    0.000272042
     35        1           0.000077482    0.000022502   -0.000052596
     36        1          -0.000131512   -0.000081642   -0.000055005
     37        1          -0.000301609    0.000033473   -0.000421297
     38        1          -0.000066042    0.000021503    0.000005626
     39        1          -0.000018767    0.000046924    0.000005073
     40        1          -0.000017109   -0.000000437   -0.000004663
     41        1           0.000030610   -0.000016274    0.000054058
     42        1          -0.000036262   -0.000022880   -0.000100307
     43        1          -0.000086949    0.000084365   -0.000088793
     44        1          -0.000035677    0.000084601   -0.000020232
     45        1          -0.000031275    0.000132535   -0.000056168
     46        8          -0.002900216   -0.000981200    0.000298387
     47        1           0.000458586    0.000126866    0.001302467
     48        1          -0.000508120    0.001047859   -0.000787111
     49       27           0.003410384   -0.000599253   -0.001647288
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003410384 RMS     0.000606432

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003059988 RMS     0.000420656
 Search for a local minimum.
 Step number  16 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   14   12   15
                                                     16
 DE= -2.53D-04 DEPred=-2.51D-04 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 7.19D-02 DXNew= 2.2966D+00 2.1555D-01
 Trust test= 1.00D+00 RLast= 7.19D-02 DXMaxT set to 1.37D+00
 ITU=  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00120   0.00230   0.00230   0.00230   0.00435
     Eigenvalues ---    0.00713   0.00770   0.00869   0.01099   0.01286
     Eigenvalues ---    0.01423   0.01451   0.01460   0.01594   0.01674
     Eigenvalues ---    0.01841   0.01851   0.01865   0.01927   0.01931
     Eigenvalues ---    0.02003   0.02059   0.02130   0.02154   0.02231
     Eigenvalues ---    0.02279   0.02284   0.02465   0.02907   0.03812
     Eigenvalues ---    0.04032   0.04047   0.04135   0.04200   0.05006
     Eigenvalues ---    0.05278   0.05302   0.05344   0.05346   0.05365
     Eigenvalues ---    0.05387   0.05547   0.05570   0.05572   0.05603
     Eigenvalues ---    0.07945   0.09383   0.09472   0.09503   0.10166
     Eigenvalues ---    0.11393   0.11593   0.11796   0.12828   0.12868
     Eigenvalues ---    0.13017   0.13904   0.15818   0.15993   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16006   0.16013   0.16016   0.16047   0.16091
     Eigenvalues ---    0.16224   0.16321   0.18562   0.21516   0.22503
     Eigenvalues ---    0.22641   0.22749   0.22838   0.23271   0.23469
     Eigenvalues ---    0.23715   0.23993   0.24272   0.24858   0.24884
     Eigenvalues ---    0.25623   0.27350   0.27501   0.28020   0.31821
     Eigenvalues ---    0.31993   0.32154   0.32323   0.33711   0.33718
     Eigenvalues ---    0.33764   0.33843   0.33849   0.34006   0.34020
     Eigenvalues ---    0.34034   0.34087   0.34118   0.34181   0.34240
     Eigenvalues ---    0.34258   0.34418   0.35734   0.36013   0.36196
     Eigenvalues ---    0.36321   0.36349   0.36368   0.39305   0.39946
     Eigenvalues ---    0.40802   0.42721   0.42987   0.43057   0.45219
     Eigenvalues ---    0.45420   0.45472   0.45527   0.45577   0.45769
     Eigenvalues ---    0.47193   0.49459   0.49624   0.49985   0.50470
     Eigenvalues ---    0.54316   0.54941   0.553841000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15
 RFO step:  Lambda=-3.58435804D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.00000    0.00000
 Iteration  1 RMS(Cart)=  0.18835691 RMS(Int)=  0.05637706
 Iteration  2 RMS(Cart)=  0.14294357 RMS(Int)=  0.01632415
 Iteration  3 RMS(Cart)=  0.02059274 RMS(Int)=  0.00308495
 Iteration  4 RMS(Cart)=  0.00060084 RMS(Int)=  0.00303600
 New curvilinear step failed, DQL= 3.76D-04 SP=-3.69D-03.
 ITry= 1 IFail=1 DXMaxC= 2.17D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18228223 RMS(Int)=  0.04682193
 Iteration  2 RMS(Cart)=  0.12208779 RMS(Int)=  0.00977476
 Iteration  3 RMS(Cart)=  0.01229896 RMS(Int)=  0.00247473
 Iteration  4 RMS(Cart)=  0.00017419 RMS(Int)=  0.00247056
 New curvilinear step failed, DQL= 5.75D-04 SP=-9.15D-04.
 ITry= 2 IFail=1 DXMaxC= 1.93D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17644177 RMS(Int)=  0.03740570
 Iteration  2 RMS(Cart)=  0.09517583 RMS(Int)=  0.00502200
 Iteration  3 RMS(Cart)=  0.00677202 RMS(Int)=  0.00196018
 New curvilinear step failed, DQL= 5.09D-04 SP=-6.73D-02.
 ITry= 3 IFail=1 DXMaxC= 1.69D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17087391 RMS(Int)=  0.02825675
 Iteration  2 RMS(Cart)=  0.06707347 RMS(Int)=  0.00283908
 Iteration  3 RMS(Cart)=  0.00332337 RMS(Int)=  0.00150736
 New curvilinear step failed, DQL= 1.43D-04 SP=-9.40D-02.
 ITry= 4 IFail=1 DXMaxC= 1.45D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16388072 RMS(Int)=  0.01962628
 Iteration  2 RMS(Cart)=  0.04064282 RMS(Int)=  0.00147044
 Iteration  3 RMS(Cart)=  0.00128223 RMS(Int)=  0.00111188
 New curvilinear step failed, DQL= 5.66D-05 SP=-4.18D-02.
 ITry= 5 IFail=1 DXMaxC= 1.22D+00 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15314399 RMS(Int)=  0.01238451
 Iteration  2 RMS(Cart)=  0.02046388 RMS(Int)=  0.00081716
 Iteration  3 RMS(Cart)=  0.00033093 RMS(Int)=  0.00077490
 New curvilinear step failed, DQL= 1.39D-04 SP=-2.09D-03.
 ITry= 6 IFail=1 DXMaxC= 9.95D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12782590 RMS(Int)=  0.00696319
 Iteration  2 RMS(Cart)=  0.01142070 RMS(Int)=  0.00049999
 Iteration  3 RMS(Cart)=  0.00007699 RMS(Int)=  0.00049748
 New curvilinear step failed, DQL= 1.98D-04 SP=-1.91D-04.
 ITry= 7 IFail=1 DXMaxC= 7.79D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09689851 RMS(Int)=  0.00390890
 Iteration  2 RMS(Cart)=  0.00628273 RMS(Int)=  0.00028075
 Iteration  3 RMS(Cart)=  0.00001381 RMS(Int)=  0.00028064
 New curvilinear step failed, DQL= 1.39D-04 SP=-2.41D-05.
 ITry= 8 IFail=1 DXMaxC= 5.71D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06484341 RMS(Int)=  0.00174784
 Iteration  2 RMS(Cart)=  0.00279269 RMS(Int)=  0.00012507
 New curvilinear step failed, DQL= 4.91D-05 SP=-3.93D-02.
 ITry= 9 IFail=1 DXMaxC= 3.89D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03249273 RMS(Int)=  0.00043845
 Iteration  2 RMS(Cart)=  0.00069836 RMS(Int)=  0.00003135
 New curvilinear step failed, DQL= 2.88D-06 SP=-1.28D-01.
 ITry=10 IFail=1 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.06502831 RMS(Int)=  0.08438122 XScale=  5.00312414
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.06507906 RMS(Int)=  0.06410952 XScale=  2.50341720
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.06553783 RMS(Int)=  0.04539479 XScale=  1.66606747
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.06739802 RMS(Int)=  0.02949339 XScale=  1.23877478
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.07535897 RMS(Int)=  0.01869383 XScale=  0.96073172
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.01507179 RMS(Int)=  0.02550171 XScale=  1.17324358
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.01549444 RMS(Int)=  0.02135257 XScale=  1.11305803
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.01612224 RMS(Int)=  0.01689283 XScale=  1.05745939
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.01721762 RMS(Int)=  0.01184320 XScale=  1.00614234
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.02018972 RMS(Int)=  0.00648482 XScale=  0.96137939
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00403794 RMS(Int)=  0.01023487 XScale=  0.99766356
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00080759 RMS(Int)=  0.01151198 XScale=  1.00446890
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00081109 RMS(Int)=  0.01117710 XScale=  1.00282830
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00081477 RMS(Int)=  0.01083843 XScale=  1.00122315
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00081864 RMS(Int)=  0.01049584 XScale=  0.99965639
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00082273 RMS(Int)=  0.01014919 XScale=  0.99813135
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00069109 RMS(Int)=  0.01020429 XScale=  0.99837631
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00013822 RMS(Int)=  0.01043723 XScale=  0.99940118
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00013833 RMS(Int)=  0.01037850 XScale=  0.99914720
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00013845 RMS(Int)=  0.01031966 XScale=  0.99889447
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00013623 RMS(Int)=  0.01032060 XScale=  0.99889852
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00002725 RMS(Int)=  0.01036691 XScale=  0.99909749
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00002725 RMS(Int)=  0.01035532 XScale=  0.99904784
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00002725 RMS(Int)=  0.01034372 XScale=  0.99899823
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00002717 RMS(Int)=  0.01034375 XScale=  0.99899839
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000543 RMS(Int)=  0.01035300 XScale=  0.99903795
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00000543 RMS(Int)=  0.01035069 XScale=  0.99902806
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00000543 RMS(Int)=  0.01034838 XScale=  0.99901818
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00000543 RMS(Int)=  0.01034606 XScale=  0.99900830
 RedQX1 iteration    10 Try  5 RMS(Cart)=  0.00000543 RMS(Int)=  0.01034375 XScale=  0.99899842
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000543 RMS(Int)=  0.01034375 XScale=  0.99899843
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000109 RMS(Int)=  0.01034560 XScale=  0.99900632
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000109 RMS(Int)=  0.01034514 XScale=  0.99900435
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00000109 RMS(Int)=  0.01034468 XScale=  0.99900238
 RedQX1 iteration    12 Try  4 RMS(Cart)=  0.00000109 RMS(Int)=  0.01034421 XScale=  0.99900040
 RedQX1 iteration    12 Try  5 RMS(Cart)=  0.00000109 RMS(Int)=  0.01034375 XScale=  0.99899843
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000109 RMS(Int)=  0.01034375 XScale=  0.99899843
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.01034412 XScale=  0.99900001
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000022 RMS(Int)=  0.01034403 XScale=  0.99899962
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.01034403 XScale=  0.99899962
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.01034410 XScale=  0.99899993
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.01034412 XScale=  0.99899999
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.01034412 XScale=  0.99900001
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00016546 RMS(Int)=  0.00019353 XScale=  5.02874985
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00016510 RMS(Int)=  0.00014790 XScale=  2.51988724
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00016470 RMS(Int)=  0.00010371 XScale=  1.68332395
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00016423 RMS(Int)=  0.00006369 XScale=  1.26485747
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00016392 RMS(Int)=  0.00004207 XScale=  1.01355840
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00001491 RMS(Int)=  0.00004178 XScale=  1.01419192
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000094 RMS(Int)=  0.00004176 XScale=  1.01422928
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39528  -0.00001   0.00000   0.00000   0.00011  -6.39517
    Y1       -5.00425   0.00003   0.00000   0.00000   0.00002  -5.00423
    Z1        5.81252   0.00005   0.00000   0.00000  -0.00001   5.81251
    X8       -3.86634   0.00013   0.00000   0.00000  -0.00014  -3.86648
    Y8        7.95286  -0.00007   0.00000   0.00000   0.00010   7.95295
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00022   0.00000   0.00000   0.00003   9.87687
   Y15        0.52831   0.00021   0.00000   0.00000  -0.00012   0.52819
   Z15        4.60240   0.00005   0.00000   0.00000   0.00000   4.60240
    R1        2.93799   0.00000   0.00000   0.00112   0.00158   2.93957
    R2        2.06955  -0.00004   0.00000  -0.00012   0.00001   2.06956
    R3        2.07146   0.00009   0.00000  -0.00054  -0.00036   2.07110
    R4        2.07295   0.00001   0.00000   0.00017   0.00023   2.07318
    R5        2.84037  -0.00018   0.00000   0.00124   0.00270   2.84307
    R6        2.07030  -0.00001   0.00000   0.00019   0.00029   2.07059
    R7        2.07527  -0.00001   0.00000  -0.00029  -0.00010   2.07517
    R8        2.61587  -0.00034   0.00000  -0.00399  -0.00116   2.61471
    R9        2.65371   0.00030   0.00000   0.00284   0.00809   2.66180
   R10        2.66329  -0.00022   0.00000  -0.00026   0.00169   2.66499
   R11        2.03701  -0.00009   0.00000  -0.00146   0.00777   2.04478
   R12        2.57535   0.00002   0.00000   0.00024   0.00167   2.57701
   R13        1.91812  -0.00011   0.00000  -0.00016   0.00310   1.92122
   R14        2.54921  -0.00012   0.00000   0.00206   0.00783   2.55704
   R15        2.03544   0.00000   0.00000  -0.00036   0.00258   2.03802
   R16        3.71092   0.00042   0.00000  -0.01526  -0.01254   3.69838
   R17        2.93622  -0.00036   0.00000  -0.00048   0.05076   2.98698
   R18        2.07288  -0.00031   0.00000  -0.00012   0.05152   2.12439
   R19        2.06983  -0.00011   0.00000   0.00037   0.00372   2.07355
   R20        2.07324  -0.00052   0.00000  -0.00154   0.04824   2.12149
   R21        2.84628   0.00008   0.00000   0.00296   0.00333   2.84961
   R22        2.07388  -0.00045   0.00000   0.00198   0.05402   2.12791
   R23        2.07594  -0.00052   0.00000  -0.00111   0.05146   2.12740
   R24        2.61847  -0.00012   0.00000  -0.00053   0.00385   2.62231
   R25        2.65042   0.00003   0.00000   0.00215   0.00333   2.65374
   R26        2.66458  -0.00043   0.00000  -0.00722  -0.00586   2.65872
   R27        2.03748  -0.00008   0.00000  -0.00075   0.00099   2.03848
   R28        2.58177   0.00009   0.00000  -0.00158   0.00091   2.58268
   R29        1.91822  -0.00013   0.00000  -0.00002   0.00260   1.92082
   R30        2.54718  -0.00041   0.00000   0.00397   0.00801   2.55519
   R31        2.03704  -0.00011   0.00000  -0.00102   0.00097   2.03801
   R32        3.75082   0.00002   0.00000  -0.03663  -0.03365   3.71717
   R33        2.91549  -0.00010   0.00000  -0.00275  -0.00126   2.91423
   R34        2.07308   0.00005   0.00000   0.00007   0.00052   2.07360
   R35        2.07296  -0.00002   0.00000   0.00032   0.00038   2.07334
   R36        2.06808  -0.00002   0.00000  -0.00024   0.00039   2.06847
   R37        2.84539   0.00008   0.00000   0.00225   0.00218   2.84756
   R38        2.07811   0.00003   0.00000   0.00022   0.00070   2.07880
   R39        2.07839   0.00000   0.00000   0.00078   0.00084   2.07923
   R40        2.62209  -0.00004   0.00000   0.00213   0.00018   2.62227
   R41        2.65365   0.00019   0.00000   0.00085   0.00219   2.65584
   R42        2.66078   0.00016   0.00000   0.00481   0.00361   2.66439
   R43        2.03552  -0.00001   0.00000  -0.00020   0.00006   2.03558
   R44        2.57824  -0.00011   0.00000  -0.00363  -0.00173   2.57651
   R45        1.91834  -0.00004   0.00000   0.00010   0.00036   1.91870
   R46        2.55068  -0.00006   0.00000   0.00103   0.00144   2.55211
   R47        2.03872   0.00002   0.00000   0.00075   0.00112   2.03985
   R48        3.72156   0.00018   0.00000  -0.06027  -0.05954   3.66202
   R49        1.84923  -0.00103   0.00000  -0.00073   0.07939   1.92862
   R50        1.84541   0.00131   0.00000   0.00225   0.00935   1.85475
   R51        3.81465   0.00155   0.00000   0.01688   0.07186   3.88651
    A1        1.91527   0.00007   0.00000   0.00110   0.00117   1.91643
    A2        1.93960  -0.00007   0.00000  -0.00159  -0.00155   1.93805
    A3        1.95013   0.00004   0.00000  -0.00175  -0.00176   1.94837
    A4        1.88552   0.00001   0.00000   0.00050   0.00045   1.88597
    A5        1.88064  -0.00004   0.00000   0.00092   0.00082   1.88146
    A6        1.89055   0.00000   0.00000   0.00096   0.00101   1.89156
    A7        1.96137  -0.00030   0.00000   0.00301   0.00578   1.96715
    A8        1.90993   0.00005   0.00000  -0.00585  -0.00680   1.90313
    A9        1.91414   0.00012   0.00000   0.00377   0.00317   1.91731
   A10        1.89909   0.00003   0.00000   0.00205   0.00109   1.90018
   A11        1.91934   0.00014   0.00000  -0.00209  -0.00299   1.91635
   A12        1.85695  -0.00002   0.00000  -0.00118  -0.00067   1.85628
   A13        2.29919  -0.00016   0.00000  -0.00092  -0.00314   2.29605
   A14        2.15471   0.00018   0.00000   0.00412   0.00473   2.15944
   A15        1.82695  -0.00003   0.00000  -0.00256  -0.00098   1.82596
   A16        1.91122   0.00008   0.00000   0.00476   0.00322   1.91445
   A17        2.23627  -0.00005   0.00000  -0.00134  -0.00107   2.23519
   A18        2.13569  -0.00003   0.00000  -0.00364  -0.00411   2.13157
   A19        1.91494  -0.00008   0.00000   0.00076  -0.00017   1.91477
   A20        2.18100   0.00000   0.00000  -0.00130   0.00036   2.18136
   A21        2.18717   0.00008   0.00000   0.00057  -0.00018   2.18699
   A22        1.90648  -0.00010   0.00000   0.00001  -0.00051   1.90597
   A23        2.17613   0.00009   0.00000   0.00141  -0.00002   2.17612
   A24        2.20056   0.00001   0.00000  -0.00138   0.00055   2.20110
   A25        1.86500   0.00014   0.00000  -0.00279  -0.00145   1.86355
   A26        2.14957  -0.00025   0.00000  -0.00571  -0.01027   2.13930
   A27        2.25862   0.00007   0.00000   0.01043   0.01358   2.27221
   A28        1.94154  -0.00006   0.00000   0.00446   0.01244   1.95398
   A29        1.91468   0.00019   0.00000   0.00228  -0.01614   1.89855
   A30        1.94684  -0.00012   0.00000  -0.00676   0.00330   1.95013
   A31        1.88338  -0.00004   0.00000  -0.00523  -0.00444   1.87894
   A32        1.89131   0.00003   0.00000   0.00328   0.00497   1.89628
   A33        1.88405   0.00000   0.00000   0.00192  -0.00072   1.88333
   A34        1.96831   0.00030   0.00000  -0.00342  -0.02743   1.94088
   A35        1.90378  -0.00014   0.00000  -0.00079   0.01324   1.91702
   A36        1.91472  -0.00009   0.00000  -0.00112   0.00965   1.92437
   A37        1.90395  -0.00011   0.00000   0.00949   0.00823   1.91219
   A38        1.91426  -0.00003   0.00000  -0.00214  -0.00274   1.91152
   A39        1.85533   0.00005   0.00000  -0.00184   0.00061   1.85594
   A40        2.29328  -0.00030   0.00000  -0.00259  -0.00322   2.29006
   A41        2.16237   0.00061   0.00000   0.00553   0.00468   2.16705
   A42        1.82684  -0.00031   0.00000  -0.00190  -0.00083   1.82602
   A43        1.91162   0.00021   0.00000   0.00158   0.00104   1.91266
   A44        2.23553  -0.00006   0.00000  -0.00088  -0.00079   2.23474
   A45        2.13536  -0.00015   0.00000  -0.00197  -0.00224   2.13312
   A46        1.91520   0.00012   0.00000   0.00152   0.00027   1.91547
   A47        2.18111  -0.00012   0.00000  -0.00273  -0.00253   2.17858
   A48        2.18686   0.00000   0.00000   0.00123   0.00228   2.18914
   A49        1.90587  -0.00016   0.00000  -0.00334  -0.00238   1.90348
   A50        2.17325   0.00018   0.00000   0.00534   0.00492   2.17817
   A51        2.20397  -0.00001   0.00000  -0.00157  -0.00253   2.20144
   A52        1.86521   0.00014   0.00000   0.00212   0.00147   1.86668
   A53        2.10136  -0.00005   0.00000  -0.00251  -0.00214   2.09923
   A54        2.31656  -0.00010   0.00000  -0.00037  -0.00286   2.31370
   A55        1.94742   0.00000   0.00000   0.00079   0.00096   1.94838
   A56        1.94673   0.00003   0.00000   0.00162   0.00141   1.94814
   A57        1.91577   0.00001   0.00000  -0.00068  -0.00065   1.91512
   A58        1.89780  -0.00004   0.00000  -0.00169  -0.00182   1.89597
   A59        1.87542   0.00001   0.00000  -0.00018  -0.00016   1.87526
   A60        1.87801  -0.00001   0.00000   0.00004   0.00017   1.87818
   A61        1.97753   0.00023   0.00000   0.01082   0.00819   1.98572
   A62        1.90877  -0.00015   0.00000  -0.00060   0.00105   1.90983
   A63        1.90816   0.00005   0.00000  -0.00093  -0.00125   1.90691
   A64        1.90490  -0.00001   0.00000  -0.00299  -0.00221   1.90268
   A65        1.90556  -0.00017   0.00000  -0.00533  -0.00428   1.90128
   A66        1.85492   0.00003   0.00000  -0.00177  -0.00219   1.85273
   A67        2.31139   0.00034   0.00000   0.01173   0.00785   2.31924
   A68        2.14376  -0.00042   0.00000  -0.01303  -0.00896   2.13480
   A69        1.82804   0.00008   0.00000   0.00133   0.00108   1.82912
   A70        1.90974  -0.00017   0.00000  -0.00366  -0.00259   1.90715
   A71        2.24344   0.00021   0.00000   0.00525   0.00450   2.24793
   A72        2.12993  -0.00003   0.00000  -0.00141  -0.00183   2.12810
   A73        1.91338  -0.00001   0.00000   0.00132   0.00092   1.91430
   A74        2.18434   0.00002   0.00000   0.00068   0.00079   2.18512
   A75        2.18546  -0.00001   0.00000  -0.00195  -0.00172   2.18374
   A76        1.90702  -0.00003   0.00000  -0.00008  -0.00116   1.90585
   A77        2.16707   0.00007   0.00000   0.00296   0.00344   2.17051
   A78        2.20910  -0.00003   0.00000  -0.00288  -0.00228   2.20682
   A79        1.86651   0.00015   0.00000   0.00125   0.00171   1.86822
   A80        2.22679   0.00071   0.00000   0.03973   0.03204   2.25883
   A81        2.18971  -0.00086   0.00000  -0.04079  -0.03362   2.15608
   A82        1.95375   0.00019   0.00000   0.01066   0.02140   1.97515
   A83        2.23633  -0.00118   0.00000  -0.01019   0.00981   2.24614
   A84        2.09178   0.00099   0.00000   0.00178  -0.02990   2.06188
   A85        2.15312   0.00065   0.00000   0.12536   0.11278   2.26590
   A86        1.74031  -0.00002   0.00000  -0.03396  -0.02765   1.71266
   A87        1.75800  -0.00200   0.00000  -0.17744  -0.17355   1.58446
   A88        1.75638  -0.00113   0.00000  -0.09133  -0.08469   1.67170
   A89        1.60385   0.00002   0.00000  -0.09782  -0.06836   1.53548
   A90        2.52202   0.00306   0.00000   0.35973   0.35092   2.87294
    D1        3.13621  -0.00006   0.00000   0.00421   0.00395   3.14016
    D2        1.02442   0.00006   0.00000   0.00368   0.00350   1.02792
    D3       -1.00642  -0.00001   0.00000   0.00631   0.00641  -1.00001
    D4        1.05190  -0.00007   0.00000   0.00388   0.00362   1.05551
    D5       -1.05990   0.00005   0.00000   0.00335   0.00317  -1.05673
    D6       -3.09073  -0.00002   0.00000   0.00598   0.00608  -3.08465
    D7       -1.06207  -0.00005   0.00000   0.00497   0.00462  -1.05745
    D8        3.10932   0.00008   0.00000   0.00444   0.00417   3.11349
    D9        1.07848   0.00000   0.00000   0.00707   0.00708   1.08556
   D10       -1.58028   0.00014   0.00000   0.12034   0.11688  -1.46340
   D11        1.47610  -0.00005   0.00000   0.13188   0.12878   1.60488
   D12        0.53772   0.00002   0.00000   0.11633   0.11281   0.65053
   D13       -2.68908  -0.00016   0.00000   0.12787   0.12470  -2.56438
   D14        2.56528   0.00009   0.00000   0.11492   0.11095   2.67624
   D15       -0.66152  -0.00009   0.00000   0.12646   0.12285  -0.53867
   D16        3.05132   0.00002   0.00000   0.02003   0.02082   3.07214
   D17       -0.08639   0.00009   0.00000   0.08607   0.08404  -0.00235
   D18       -0.01680   0.00016   0.00000   0.00984   0.01036  -0.00645
   D19        3.12867   0.00024   0.00000   0.07588   0.07358  -3.08094
   D20       -3.06662   0.00006   0.00000  -0.01823  -0.01877  -3.08539
   D21        0.08758   0.00003   0.00000  -0.02015  -0.02003   0.06754
   D22        0.00927  -0.00009   0.00000  -0.00935  -0.00975  -0.00048
   D23       -3.11972  -0.00012   0.00000  -0.01127  -0.01101  -3.13073
   D24        0.01849  -0.00018   0.00000  -0.00695  -0.00741   0.01109
   D25       -2.98444   0.00012   0.00000  -0.02119  -0.02217  -3.00661
   D26       -3.12671  -0.00025   0.00000  -0.06845  -0.06617   3.09030
   D27        0.15354   0.00005   0.00000  -0.08269  -0.08093   0.07261
   D28        0.00202  -0.00003   0.00000   0.00535   0.00548   0.00750
   D29        3.13786  -0.00001   0.00000   0.01137   0.01150  -3.13383
   D30        3.13095   0.00001   0.00000   0.00726   0.00676   3.13770
   D31       -0.01640   0.00003   0.00000   0.01328   0.01278  -0.00362
   D32       -0.01235   0.00013   0.00000   0.00097   0.00113  -0.01122
   D33        2.97892  -0.00023   0.00000   0.01456   0.01469   2.99362
   D34        3.13510   0.00011   0.00000  -0.00517  -0.00500   3.13010
   D35       -0.15682  -0.00026   0.00000   0.00842   0.00857  -0.14825
   D36        1.07721  -0.00028   0.00000  -0.01707  -0.01268   1.06453
   D37        2.99158  -0.00147   0.00000  -0.10638  -0.10192   2.88966
   D38       -0.65934   0.00090   0.00000   0.18993   0.18767  -0.47168
   D39       -1.89233   0.00010   0.00000  -0.03316  -0.02922  -1.92155
   D40        0.02204  -0.00108   0.00000  -0.12247  -0.11846  -0.09642
   D41        2.65430   0.00128   0.00000   0.17383   0.17113   2.82543
   D42       -1.05440   0.00009   0.00000   0.00107  -0.00707  -1.06147
   D43        1.06385   0.00005   0.00000   0.01031  -0.00565   1.05820
   D44        3.08955  -0.00002   0.00000   0.00702   0.00835   3.09790
   D45       -3.13689   0.00005   0.00000   0.00330   0.00117  -3.13572
   D46       -1.01865   0.00001   0.00000   0.01253   0.00259  -1.01606
   D47        1.00705  -0.00006   0.00000   0.00924   0.01659   1.02364
   D48        1.05961   0.00000   0.00000   0.00370   0.01051   1.07012
   D49       -3.10533  -0.00003   0.00000   0.01293   0.01193  -3.09340
   D50       -1.07963  -0.00010   0.00000   0.00964   0.02593  -1.05370
   D51        1.20690  -0.00027   0.00000  -0.38382  -0.37785   0.82906
   D52       -1.88820  -0.00029   0.00000  -0.41856  -0.41000  -2.29820
   D53       -0.91124  -0.00021   0.00000  -0.38722  -0.38218  -1.29343
   D54        2.27684  -0.00024   0.00000  -0.42196  -0.41434   1.86250
   D55       -2.93678  -0.00020   0.00000  -0.38919  -0.38606   2.96035
   D56        0.25130  -0.00022   0.00000  -0.42393  -0.41821  -0.16692
   D57       -3.09515  -0.00013   0.00000  -0.01581  -0.01177  -3.10692
   D58        0.00720  -0.00009   0.00000  -0.05279  -0.05049  -0.04329
   D59        0.00656  -0.00009   0.00000   0.01416   0.01585   0.02242
   D60        3.10891  -0.00005   0.00000  -0.02282  -0.02287   3.08604
   D61        3.10233   0.00012   0.00000   0.00178  -0.00113   3.10121
   D62       -0.04453  -0.00005   0.00000   0.00599   0.00457  -0.03996
   D63       -0.00322   0.00011   0.00000  -0.02508  -0.02602  -0.02924
   D64        3.13311  -0.00006   0.00000  -0.02088  -0.02033   3.11278
   D65       -0.00763   0.00004   0.00000   0.00164  -0.00022  -0.00785
   D66        3.12446  -0.00015   0.00000  -0.06922  -0.07060   3.05386
   D67       -3.11265   0.00000   0.00000   0.03607   0.03578  -3.07687
   D68        0.01943  -0.00019   0.00000  -0.03479  -0.03459  -0.01516
   D69       -0.00146  -0.00009   0.00000   0.02727   0.02704   0.02558
   D70       -3.12833  -0.00022   0.00000  -0.00344  -0.00168  -3.13001
   D71       -3.13776   0.00008   0.00000   0.02306   0.02132  -3.11644
   D72        0.01855  -0.00005   0.00000  -0.00765  -0.00740   0.01115
   D73        0.00547   0.00003   0.00000  -0.01757  -0.01631  -0.01084
   D74       -3.12495   0.00025   0.00000   0.06565   0.06623  -3.05872
   D75        3.13202   0.00017   0.00000   0.01390   0.01296  -3.13820
   D76        0.00159   0.00038   0.00000   0.09711   0.09550   0.09710
   D77       -0.64212   0.00022   0.00000  -0.04656  -0.04289  -0.68501
   D78       -2.54832   0.00084   0.00000   0.01260   0.01967  -2.52865
   D79        1.17592  -0.00207   0.00000  -0.30410  -0.30180   0.87412
   D80        2.48708  -0.00002   0.00000  -0.13886  -0.13432   2.35276
   D81        0.58088   0.00060   0.00000  -0.07970  -0.07177   0.50911
   D82       -1.97806  -0.00231   0.00000  -0.39640  -0.39323  -2.37129
   D83       -1.07021   0.00004   0.00000   0.00372   0.00412  -1.06609
   D84        3.08376   0.00000   0.00000   0.00060   0.00056   3.08432
   D85        1.05942   0.00002   0.00000   0.00358   0.00330   1.06271
   D86        1.05619   0.00000   0.00000   0.00326   0.00346   1.05965
   D87       -1.07303  -0.00003   0.00000   0.00015  -0.00010  -1.07313
   D88       -3.09737  -0.00001   0.00000   0.00312   0.00263  -3.09474
   D89        3.13599   0.00002   0.00000   0.00389   0.00414   3.14012
   D90        1.00677  -0.00001   0.00000   0.00077   0.00058   1.00734
   D91       -1.01757   0.00001   0.00000   0.00375   0.00331  -1.01426
   D92        0.07790   0.00016   0.00000  -0.00428  -0.00539   0.07251
   D93       -3.06025  -0.00003   0.00000  -0.01738  -0.01870  -3.07896
   D94        2.20928   0.00012   0.00000   0.00013  -0.00005   2.20922
   D95       -0.92887  -0.00007   0.00000  -0.01296  -0.01337  -0.94224
   D96       -2.05318   0.00006   0.00000  -0.00659  -0.00623  -2.05941
   D97        1.09185  -0.00013   0.00000  -0.01968  -0.01954   1.07231
   D98        3.13243   0.00057   0.00000   0.00532   0.00309   3.13551
   D99        0.00413  -0.00008   0.00000  -0.01032  -0.01038  -0.00625
   D100      -0.01216   0.00074   0.00000   0.01667   0.01471   0.00255
   D101      -3.14045   0.00009   0.00000   0.00103   0.00124  -3.13921
   D102      -3.13677  -0.00037   0.00000  -0.01101  -0.00900   3.13741
   D103       0.00068  -0.00010   0.00000   0.00210   0.00251   0.00319
   D104       0.00745  -0.00052   0.00000  -0.02103  -0.01911  -0.01166
   D105      -3.13829  -0.00024   0.00000  -0.00792  -0.00760   3.13730
   D106       0.01262  -0.00069   0.00000  -0.00652  -0.00524   0.00738
   D107      -3.10942  -0.00066   0.00000  -0.01626  -0.01373  -3.12315
   D108      -3.14124  -0.00009   0.00000   0.00798   0.00719  -3.13405
   D109       0.01991  -0.00006   0.00000  -0.00177  -0.00131   0.01860
   D110       0.00020   0.00010   0.00000   0.01787   0.01663   0.01683
   D111      -3.14018   0.00024   0.00000   0.01274   0.01120  -3.12898
   D112      -3.13724  -0.00017   0.00000   0.00474   0.00512  -3.13213
   D113       0.00556  -0.00004   0.00000  -0.00038  -0.00031   0.00525
   D114      -0.00773   0.00035   0.00000  -0.00698  -0.00698  -0.01472
   D115       3.11484   0.00034   0.00000   0.00363   0.00179   3.11663
   D116       3.13261   0.00022   0.00000  -0.00169  -0.00141   3.13120
   D117      -0.02801   0.00020   0.00000   0.00892   0.00737  -0.02064
   D118      -1.32675  -0.00020   0.00000  -0.05142  -0.04762  -1.37438
   D119       0.88735   0.00010   0.00000   0.03894   0.03620   0.92355
   D120       2.78505   0.00044   0.00000  -0.04063  -0.05446   2.73059
   D121       1.83780  -0.00017   0.00000  -0.06354  -0.05791   1.77990
   D122      -2.23128   0.00012   0.00000   0.02682   0.02592  -2.20536
   D123      -0.33358   0.00046   0.00000  -0.05275  -0.06474  -0.39832
   D124      -0.82646   0.00041   0.00000   0.51627   0.53153  -0.29493
   D125      -2.99927   0.00007   0.00000   0.44182   0.43848  -2.56079
   D126       1.34024   0.00032   0.00000   0.54636   0.55722   1.89746
   D127       2.37496   0.00030   0.00000   0.46483   0.47814   2.85309
   D128       0.20214  -0.00004   0.00000   0.39039   0.38509   0.58722
   D129      -1.74153   0.00022   0.00000   0.49493   0.50383  -1.23770
         Item               Value     Threshold  Converged?
 Maximum Force            0.003055     0.000015     NO 
 RMS     Force            0.000427     0.000010     NO 
 Maximum Displacement     2.090876     0.000060     NO 
 RMS     Displacement     0.320755     0.000040     NO 
 Predicted change in Energy=-1.557072D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384181   -2.648125    3.075848
      2          6           0       -3.130147   -3.289800    1.681767
      3          6           0       -1.932755   -2.705529    0.982935
      4          6           0       -1.787202   -1.570095    0.205711
      5          7           0       -0.631616   -3.235150    1.085817
      6          6           0        0.242017   -2.445556    0.398087
      7          7           0       -0.431898   -1.407249   -0.148460
      8          6           0       -2.046055    4.208521    2.700646
      9          6           0       -1.434199    4.880598    1.407445
     10          6           0       -0.613750    3.893504    0.615983
     11          6           0       -0.886675    2.594535    0.211248
     12          7           0        0.679320    4.151162    0.132618
     13          6           0        1.166686    3.040501   -0.497269
     14          7           0        0.225161    2.070319   -0.473206
     15          6           0        5.226612    0.279506    2.435485
     16          6           0        5.474098   -0.143794    0.973371
     17          6           0        4.223081   -0.191454    0.134722
     18          6           0        2.900296    0.139272    0.392449
     19          7           0        4.230758   -0.625456   -1.201976
     20          6           0        2.966812   -0.569568   -1.710166
     21          7           0        2.128405   -0.094290   -0.764076
     22          1           0       -4.264203   -3.105720    3.540122
     23          1           0       -3.568701   -1.571554    2.985792
     24          1           0       -2.532681   -2.797824    3.751216
     25          1           0       -4.015084   -3.140823    1.053060
     26          1           0       -3.005587   -4.375650    1.788123
     27          1           0       -2.544032   -0.846102   -0.066087
     28          1           0       -0.385856   -4.083930    1.588596
     29          1           0        1.300735   -2.632114    0.311942
     30          1           0       -2.729241    3.352727    2.446379
     31          1           0       -2.638003    4.957524    3.241574
     32          1           0       -1.245505    3.835149    3.393494
     33          1           0       -2.261202    5.287709    0.760690
     34          1           0       -0.792358    5.760608    1.692021
     35          1           0       -1.762782    2.002221    0.423920
     36          1           0        1.173606    5.032988    0.238628
     37          1           0        2.143118    2.968003   -0.949403
     38          1           0        4.799159    1.288206    2.497789
     39          1           0        4.554470   -0.418424    2.950158
     40          1           0        6.174656    0.290506    2.982488
     41          1           0        5.955613   -1.132702    0.955302
     42          1           0        6.188382    0.552992    0.509788
     43          1           0        2.463980    0.517281    1.301875
     44          1           0        5.051423   -0.939680   -1.710571
     45          1           0        2.700793   -0.860424   -2.715068
     46          8           0       -1.614575    0.520251   -1.896611
     47          1           0       -2.397160   -0.128239   -1.989392
     48          1           0       -1.801765    1.407566   -2.272058
     49         27           0        0.234551    0.192291   -1.058161
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555551   0.000000
     3  C    2.547590   1.504489   0.000000
     4  C    3.456903   2.634318   1.383645   0.000000
     5  N    3.446945   2.569203   1.408562   2.209610   0.000000
     6  C    4.512289   3.705682   2.266996   2.218372   1.363696
     7  N    4.544437   3.764874   2.284329   1.410250   2.214622
     8  C    6.996067   7.644487   7.125129   6.299532   7.747035
     9  C    7.954098   8.349065   7.614335   6.571165   8.161676
    10  C    7.517921   7.685571   6.739560   5.603234   7.144143
    11  C    6.475257   6.466915   5.457148   4.260882   5.900437
    12  N    8.450145   8.501754   7.386487   6.230718   7.562060
    13  C    8.114063   7.955104   6.694356   5.520619   6.717429
    14  N    6.920033   6.680784   5.439272   4.214635   5.595769
    15  C    9.117393   9.118304   7.891570   7.588578   6.963710
    16  C    9.442520   9.188700   7.837349   7.439765   6.844623
    17  C    8.517975   8.127919   6.703310   6.166782   5.808335
    18  C    7.380032   7.055999   5.639145   4.992940   4.933750
    19  N    8.965393   8.342520   6.862174   6.252181   5.973875
    20  C    8.219577   7.488511   5.985055   5.222288   5.279350
    21  N    7.187189   6.621616   5.134554   4.295400   4.572179
    22  H    1.095164   2.184823   3.483534   4.428541   4.385893
    23  H    1.095977   2.201177   2.823766   3.301907   3.873490
    24  H    1.097080   2.209440   2.834045   3.825398   3.302977
    25  H    2.175422   1.095710   2.128495   2.854583   3.384941
    26  H    2.187672   1.098134   2.142102   3.443782   2.725749
    27  H    3.718184   3.061075   2.220715   1.082049   3.269827
    28  H    3.641896   2.858401   2.158636   3.193041   1.016667
    29  H    5.439473   4.684196   3.303193   3.267189   2.167145
    30  H    6.069218   6.698396   6.283194   5.490191   7.046367
    31  H    7.643961   8.407945   8.020050   7.249147   8.705905
    32  H    6.834302   7.566160   7.004540   6.298576   7.462665
    33  H    8.342572   8.670473   8.003070   6.896532   8.683340
    34  H    8.907263   9.347473   8.571977   7.545730   9.017594
    35  H    5.593511   5.608685   4.743869   3.579057   5.398861
    36  H    9.371379   9.480176   8.371865   7.236586   8.505214
    37  H    8.848422   8.595957   7.248147   6.113594   7.093685
    38  H    9.099226   9.192275   7.972664   7.536820   7.207478
    39  H    8.246790   8.301022   7.154363   7.005366   6.189120
    40  H   10.000781  10.054343   8.871558   8.635016   7.896388
    41  H    9.696647   9.366529   8.043687   7.791302   6.915845
    42  H   10.414690  10.147688   8.763259   8.258929   7.822673
    43  H    6.882424   6.777348   5.460724   4.861200   4.869306
    44  H    9.848248   9.163466   7.691030   7.129961   6.736906
    45  H    8.588218   7.696356   6.208818   5.401545   5.584891
    46  O    6.155929   5.442264   4.335745   2.969698   4.895317
    47  H    5.742882   4.900015   3.961417   2.696196   4.714547
    48  H    6.895851   6.281924   5.246874   3.873759   5.848024
    49  Co   6.184919   5.563574   4.154594   2.964939   4.134518
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.353129   0.000000
     8  C    7.403634   6.500753   0.000000
     9  C    7.582944   6.554576   1.580641   0.000000
    10  C    6.400274   5.358678   2.548834   1.507946   0.000000
    11  C    5.168305   4.043574   3.185313   2.637566   1.387667
    12  N    6.616525   5.675363   3.745094   2.573756   1.404300
    13  C    5.635024   4.739158   4.681094   3.711940   2.266473
    14  N    4.599192   3.553966   4.450131   3.766695   2.283442
    15  C    6.035159   6.445204   8.270378   8.160473   7.105027
    16  C    5.744887   6.142931   8.858827   8.553216   7.313645
    17  C    4.582489   4.819459   8.077489   7.703918   6.349286
    18  C    3.707805   3.713197   6.808300   6.503709   5.147111
    19  N    4.667228   4.843703   8.831544   8.319702   6.869879
    20  C    3.922827   3.832997   8.210617   7.667640   6.176601
    21  N    3.230717   2.942447   6.924203   6.492854   5.032542
    22  H    5.533012   5.583637   7.689150   8.737192   8.418168
    23  H    4.688462   4.437349   5.984064   6.976929   6.649405
    24  H    4.366523   4.642678   7.101364   8.102968   7.634517
    25  H    4.362946   4.157902   7.784888   8.433846   7.825719
    26  H    4.025468   4.380141   8.685701   9.396398   8.687561
    27  H    3.245887   2.186957   5.783771   6.016487   5.162856
    28  H    2.120331   3.191254   8.529810   9.027436   8.039737
    29  H    1.078475   2.171239   7.981303   8.069748   6.807451
    30  H    6.829638   5.887983   1.124179   2.256304   2.849227
    31  H    8.437151   7.541191   1.097274   2.195243   3.481876
    32  H    7.115648   6.378882   1.122642   2.252324   2.849051
    33  H    8.136398   6.999670   2.230329   1.126040   2.163063
    34  H    8.371698   7.409149   2.235633   1.125772   2.162368
    35  H    4.878792   3.704505   3.182999   3.059468   2.221287
    36  H    7.538031   6.648619   4.136121   2.861818   2.153013
    37  H    5.893770   5.139557   5.693058   4.691476   3.302621
    38  H    6.254380   6.452292   7.444887   7.276598   6.295106
    39  H    5.405514   5.953409   8.064602   8.143940   7.124016
    40  H    7.025764   7.505449   9.111002   9.024654   8.041418
    41  H    5.888909   6.487986   9.777606   9.538005   8.278552
    42  H    6.660557   6.935701   9.271931   8.811226   7.578872
    43  H    3.812133   3.767413   5.993516   5.851964   4.619714
    44  H    5.463010   5.720631   9.815141   9.255320   7.801712
    45  H    4.271997   4.086594   8.806630   8.188565   6.684454
    46  O    4.184327   2.858324   5.909677   5.473751   4.323612
    47  H    4.246796   2.981133   6.397438   6.128151   5.113017
    48  H    5.114026   3.782775   5.712514   5.073046   3.991497
    49  Co   3.013130   1.957100   5.954822   5.553752   4.149862
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209436   0.000000
    13  C    2.217470   1.366694   0.000000
    14  N    1.406932   2.214314   1.352147   0.000000
    15  C    6.904988   6.400843   5.719015   6.056567   0.000000
    16  C    6.966972   6.491796   5.554845   5.877603   1.542144
    17  C    5.820412   5.605048   4.492938   4.633418   2.553897
    18  C    4.516890   4.592985   3.494872   3.410960   3.099259
    19  N    6.209159   6.099995   4.829533   4.882942   3.878376
    20  C    5.343476   5.560014   4.212383   4.001965   4.797295
    21  N    4.155928   4.574687   3.289833   2.896977   4.469429
    22  H    7.414986   9.418697   9.141724   7.940566  10.136842
    23  H    5.678702   7.676963   7.471724   6.294545   9.004821
    24  H    6.657195   8.467562   8.113013   7.010724   8.450310
    25  H    6.587103   8.721106   8.213588   6.889497   9.950814
    26  H    7.453845   9.435346   8.810799   7.556578   9.479381
    27  H    3.829064   5.949969   5.390829   4.042238   8.240617
    28  H    6.837382   8.430374   7.584111   6.519138   7.159371
    29  H    5.666812   6.814041   5.731610   4.887351   5.329116
    30  H    2.994281   4.196341   4.892934   4.347072   8.528799
    31  H    4.223001   4.617408   5.668296   5.507562   9.186174
    32  H    3.434323   3.799754   4.646307   4.497650   7.446387
    33  H    3.073174   3.214480   4.287519   4.249246   9.162663
    34  H    3.496513   2.681024   4.003727   4.397930   8.174547
    35  H    1.078717   3.265986   3.241667   2.182061   7.474341
    36  H    3.192422   1.016452   2.124052   3.191185   6.621830
    37  H    3.265920   2.171023   1.078471   2.170520   5.309747
    38  H    6.266057   5.546497   5.023521   5.509988   1.097303
    39  H    6.795999   6.620909   5.943567   6.054435   1.097165
    40  H    7.927844   7.295557   6.689614   7.106761   1.094587
    41  H    7.827056   7.512343   6.516088   6.718487   2.171800
    42  H    7.369766   6.590816   5.693794   6.231257   2.169816
    43  H    4.090396   4.213937   3.359543   3.251946   2.995621
    44  H    7.172521   6.959117   5.692550   5.820994   4.325145
    45  H    5.776676   6.108327   4.742292   4.443417   5.848709
    46  O    3.045581   4.750078   4.005650   2.795250   8.101041
    47  H    3.812857   5.681630   4.996833   3.742866   8.824267
    48  H    2.900533   4.411979   3.824664   2.789899   8.534141
    49  Co   2.939273   4.157936   3.048898   1.967041   6.093754
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506866   0.000000
    18  C    2.653686   1.387647   0.000000
    19  N    2.551475   1.405410   2.212946   0.000000
    20  C    3.697179   2.263801   2.219880   1.363429   0.000000
    21  N    3.770256   2.281435   1.409935   2.212190   1.350520
    22  H   10.497415   9.598109   8.471592  10.040098   9.288982
    23  H    9.373396   8.411014   7.176370   8.903037   8.109805
    24  H    8.880811   8.093981   7.030299   8.660104   8.064506
    25  H    9.951538   8.798267   7.682312   8.911014   7.936854
    26  H    9.511965   8.514392   7.563854   8.681552   7.898977
    27  H    8.115671   6.801670   5.551750   6.872897   5.757506
    28  H    7.088175   6.205435   5.483156   6.407922   5.871368
    29  H    4.903690   3.811606   3.200884   3.860526   3.334491
    30  H    9.038262   8.138782   6.799751   8.807839   8.068846
    31  H    9.847556   9.123540   7.874377   9.904275   9.299592
    32  H    8.175699   7.532501   6.312959   8.426435   7.949371
    33  H    9.454169   8.512285   7.299525   8.997951   8.230732
    34  H    8.639843   7.937686   6.850109   8.624890   8.110324
    35  H    7.568336   6.381725   5.021540   6.743200   5.791156
    36  H    6.770018   6.050198   5.191683   6.590865   6.196936
    37  H    4.947298   3.934938   3.221117   4.163529   3.711015
    38  H    2.197730   2.846989   3.059115   4.203979   4.951333
    39  H    2.197459   2.843944   3.096643   4.169877   4.925660
    40  H    2.171624   3.485786   4.177632   4.703984   5.748999
    41  H    1.100056   2.135642   3.357035   2.808251   4.044103
    42  H    1.100283   2.134779   3.316089   2.855025   4.070240
    43  H    3.099313   2.226879   1.077181   3.270569   3.241369
    44  H    2.831188   2.156640   3.195962   1.015330   2.117212
    45  H    4.670048   3.299421   3.270451   2.164589   1.079440
    46  O    7.676395   6.221822   5.076318   5.996923   4.712916
    47  H    8.410404   6.952945   5.814445   6.693022   5.389335
    48  H    8.116507   6.681932   5.551354   6.455198   5.192697
    49  Co   5.629647   4.180742   3.035338   4.081551   2.910462
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.274072   0.000000
    23  H    6.978598   1.773323   0.000000
    24  H    7.030127   1.771307   1.778469   0.000000
    25  H    7.094068   2.499754   2.529292   3.097615   0.000000
    26  H    7.155532   2.503265   3.100720   2.562598   1.756189
    27  H    4.783731   4.590164   3.300029   4.287324   2.946562
    28  H    5.270086   4.450497   4.288904   3.307545   3.787816
    29  H    2.878090   6.450891   5.655588   5.152781   5.391287
    30  H    6.766511   6.727847   5.024360   6.290509   6.764682
    31  H    8.017773   8.231013   6.600036   7.772789   8.501127
    32  H    6.641471   7.570317   5.898805   6.766174   7.862085
    33  H    7.110518   9.065700   7.328719   8.625126   8.614043
    34  H    6.988783   9.699535   7.946227   8.973058   9.488399
    35  H    4.576901   6.485282   4.753566   5.891016   5.649742
    36  H    5.310935  10.329967   8.582328   9.348607   9.715812
    37  H    3.067930   9.904530   8.289644   8.786562   8.902307
    38  H    4.436663  10.126084   8.856492   8.486613   9.969675
    39  H    4.448190   9.237891   8.204687   7.518707   9.189543
    40  H    5.527834  10.991592   9.919692   9.270730  10.923713
    41  H    4.322277  10.724679   9.748233   9.090704  10.171377
    42  H    4.304082  11.481535  10.288098   9.888972  10.865088
    43  H    2.180546   7.962684   6.602428   6.477331   7.444589
    44  H    3.186624  10.910655   9.836749   9.529032   9.730582
    45  H    2.172777   9.627042   8.503650   8.541406   8.031315
    46  O    3.958560   7.051685   5.659692   6.614416   5.278870
    47  H    4.688634   6.551852   5.311131   6.332427   4.577101
    48  H    4.469431   7.759819   6.296205   7.382369   6.053349
    49  Co   1.937859   7.229100   5.824898   6.303053   5.798819
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.013581   0.000000
    28  H    2.643464   4.228383   0.000000
    29  H    4.874775   4.256169   2.565581   0.000000
    30  H    7.761280   4.896627   7.844177   7.524284   0.000000
    31  H    9.452818   6.680683   9.463212   9.038750   1.793330
    32  H    8.549405   5.963974   8.167525   7.602947   1.825166
    33  H    9.746294   6.195740   9.593225   8.695537   2.608595
    34  H   10.375517   7.057473   9.853470   8.759192   3.180954
    35  H    6.639491   2.993894   6.347726   5.556504   2.616916
    36  H   10.411007   6.962571   9.347327   7.666507   4.788493
    37  H    9.377230   6.107128   7.909924   5.801888   5.951406
    38  H    9.669382   8.065432   7.521360   5.690853   7.806517
    39  H    8.611877   7.724596   6.300525   4.737869   8.217532
    40  H   10.367081   9.305977   8.007430   6.279222   9.431012
    41  H    9.566264   8.565591   7.023179   4.932549   9.887825
    42  H   10.509744   8.862514   8.116987   5.837220   9.545308
    43  H    7.354820   5.367525   5.419863   3.500257   6.026541
    44  H    9.431975   7.772002   7.094703   4.585035   9.810388
    45  H    8.074548   5.875840   6.199994   3.776485   8.595141
    46  O    6.283473   2.466096   5.903804   4.828473   5.303486
    47  H    5.716669   2.058155   5.700424   5.023938   5.648315
    48  H    7.167973   3.239797   6.860464   5.711530   5.187245
    49  Co   6.282190   3.127778   5.067178   3.315297   5.572632
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.794952   0.000000
    33  H    2.530966   3.173835   0.000000
    34  H    2.540170   2.609166   1.802363   0.000000
    35  H    4.176003   3.527828   3.340100   4.083538   0.000000
    36  H    4.853013   4.152120   3.483581   2.550842   4.224010
    37  H    6.661951   5.576330   5.263410   4.836609   4.251448
    38  H    8.326373   6.620209   8.298327   7.205325   6.918802
    39  H    8.984286   7.206188   9.154622   8.267522   7.221432
    40  H    9.975526   8.233602  10.053463   8.951346   8.513469
    41  H   10.778131   9.081874  10.429554   9.674482   8.347678
    42  H   10.235606   8.622702   9.688961   8.789066   8.082614
    43  H    7.036222   5.398463   6.736261   6.184532   4.565235
    44  H   10.882463   9.407538   9.917761   9.519520   7.722967
    45  H    9.891048   8.656570   8.631444   8.686921   6.162101
    46  O    6.865693   6.253797   5.496183   6.404347   2.757366
    47  H    7.299725   6.783083   6.075683   7.127883   3.281062
    48  H    6.610721   6.188785   4.946125   5.973425   2.761056
    49  Co   7.031837   5.939547   5.958212   6.294776   3.075996
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.572068   0.000000
    38  H    5.680830   4.664697   0.000000
    39  H    6.964232   5.699919   1.782441   0.000000
    40  H    7.418248   6.235547   1.767012   1.768792   0.000000
    41  H    7.835620   5.914288   3.094745   2.540245   2.486561
    42  H    6.729924   4.932107   2.534290   3.093335   2.486631
    43  H    4.815306   3.343238   2.734519   2.821796   4.079828
    44  H    7.383062   4.930274   4.768375   4.716043   4.979941
    45  H    6.766751   4.252696   6.016113   5.977146   6.771595
    46  O    5.718216   4.583552   7.812586   7.901228   9.194048
    47  H    6.659783   5.593068   8.598146   8.532791   9.918213
    48  H    5.319780   4.443701   8.144807   8.426595   9.616723
    49  Co   5.098611   3.370316   5.889096   5.924635   7.184799
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759042   0.000000
    43  H    3.877378   3.807867   0.000000
    44  H    2.821647   2.907015   4.229944   0.000000
    45  H    4.913207   4.955877   4.253232   2.557490   0.000000
    46  O    8.256719   8.165658   5.183140   6.826532   4.604187
    47  H    8.913416   8.967804   5.905914   7.497837   5.201137
    48  H    8.777569   8.503612   5.635794   7.265742   5.060935
    49  Co   6.208075   6.167388   3.262782   4.990917   3.152126
                   46         47         48         49
    46  O    0.000000
    47  H    1.020581   0.000000
    48  H    0.981492   1.671254   0.000000
    49  Co   2.056654   2.809952   2.664023   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.942595   -1.579336    2.070709
      2          6           0       -4.664988   -2.319540    0.731018
      3          6           0       -3.249368   -2.143821    0.252866
      4          6           0       -2.644564   -1.132903   -0.472897
      5          7           0       -2.201866   -3.031548    0.567075
      6          6           0       -1.030983   -2.563386    0.047917
      7          7           0       -1.263537   -1.393191   -0.590455
      8          6           0       -1.573311    4.551769    2.021301
      9          6           0       -0.583397    4.962697    0.859564
     10          6           0        0.023575    3.747461    0.204822
     11          6           0       -0.554246    2.573782   -0.258017
     12          7           0        1.395831    3.591248   -0.049283
     13          6           0        1.626093    2.363071   -0.602827
     14          7           0        0.447236    1.717746   -0.751670
     15          6           0        4.131116   -1.366131    2.936247
     16          6           0        4.479104   -1.898587    1.531397
     17          6           0        3.427890   -1.604289    0.492655
     18          6           0        2.240923   -0.886332    0.527437
     19          7           0        3.526549   -2.071043   -0.829307
     20          6           0        2.439457   -1.661653   -1.543150
     21          7           0        1.637029   -0.923624   -0.746077
     22          1           0       -5.983266   -1.737233    2.373123
     23          1           0       -4.779300   -0.500710    1.965509
     24          1           0       -4.298834   -1.949502    2.878256
     25          1           0       -5.348110   -1.938379   -0.036210
     26          1           0       -4.890105   -3.388606    0.842012
     27          1           0       -3.094460   -0.227656   -0.858839
     28          1           0       -2.307806   -3.895449    1.092492
     29          1           0       -0.077488   -3.058927    0.139540
     30          1           0       -2.429129    3.928415    1.643430
     31          1           0       -1.995249    5.462553    2.464528
     32          1           0       -1.047187    3.983961    2.834389
     33          1           0       -1.131924    5.572288    0.087888
     34          1           0        0.235787    5.622573    1.260643
     35          1           0       -1.589878    2.276697   -0.204740
     36          1           0        2.106429    4.289931    0.150887
     37          1           0        2.596907    1.987002   -0.884239
     38          1           0        4.020599   -0.274412    2.939177
     39          1           0        3.205635   -1.813162    3.320197
     40          1           0        4.934887   -1.616458    3.635825
     41          1           0        4.639027   -2.985803    1.581477
     42          1           0        5.435396   -1.463232    1.204910
     43          1           0        1.793380   -0.361859    1.355055
     44          1           0        4.288055   -2.633648   -1.196022
     45          1           0        2.268780   -1.898072   -2.582460
     46          8           0       -1.509616    0.731212   -2.486866
     47          1           0       -2.423602    0.341255   -2.719563
     48          1           0       -1.358180    1.619292   -2.876362
     49         27           0       -0.008532   -0.099055   -1.352304
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1970840      0.1756391      0.1210716
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2187.0636515474 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13223 LenP2D=   52290.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991409   -0.007404   -0.016714    0.129515 Ang= -15.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.3673 S= 0.7717
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  4.43D-03 DF= -6.09D-06 DXR=  2.17D-02 DFR=  4.70D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  4 DX=  1.10D-01 DF= -6.66D-05 DXR=  7.82D-02 DFR=  6.15D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -6.19D-02 DF= -1.41D-06 DXR=  8.39D-02 DFR=  4.43D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX=  6.89D-02 DF= -1.35D-06 DXR=  8.96D-02 DFR=  8.09D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.96D-04 Max=1.63D-02 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.58D-05 Max=3.04D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.87D-05 Max=4.02D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.91D-05 Max=2.50D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.03D-05 Max=7.57D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.77D-05 Max=8.09D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.65D-05 Max=8.44D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.33D-05 Max=7.10D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.96D-06 Max=5.10D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.89D-06 Max=6.61D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.70D-06 Max=3.54D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.56D-06 Max=1.77D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.95D-06 Max=1.40D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.52D-06 Max=2.00D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.05D-06 Max=1.35D-04 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.29D-06 Max=3.83D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.85D-07 Max=2.44D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.11D-07 Max=2.05D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.16D-07 Max=2.75D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.10D-07 Max=1.47D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.51D-07 Max=9.65D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.75D-07 Max=8.07D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.22D-07 Max=5.24D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.45D-08 Max=2.28D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.88D-08 Max=2.09D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.05D-08 Max=1.78D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.83D-08 Max=6.94D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.07D-08 Max=6.33D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=6.01D-09 Max=3.82D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=5.32D-09 Max=2.46D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=2.29D-09 Max=7.98D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
     Minimum is close to point  2 DX=  9.68D-02 DF= -1.07D-05 DXR=  8.83D-02 DFR=  7.85D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.86D-05 Max=5.04D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.13D-05 Max=3.06D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.47D-05 Max=2.33D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.38D-05 Max=9.81D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.32D-05 Max=1.31D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.88D-05 Max=4.96D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.24D-05 Max=6.46D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.97D-06 Max=5.83D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.87D-06 Max=4.00D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.22D-06 Max=2.75D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.43D-06 Max=1.67D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.17D-06 Max=1.09D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.94D-06 Max=8.75D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.44D-06 Max=6.23D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.37D-06 Max=6.09D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.05D-06 Max=4.71D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.80D-07 Max=2.99D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.89D-07 Max=2.30D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.37D-07 Max=1.68D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.61D-07 Max=1.46D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.36D-07 Max=7.50D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.90D-08 Max=4.38D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.38D-08 Max=1.92D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.97D-08 Max=1.55D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.11D-08 Max=1.07D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.17D-08 Max=6.36D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=9.76D-09 Max=8.63D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=6.51D-09 Max=5.22D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.91D-09 Max=2.59D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=2.16D-09 Max=8.01D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
 Restarting incremental Fock formation.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.30D-05 Max=1.05D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.19D-05 Max=5.27D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=8.82D-06 Max=3.84D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.26D-06 Max=1.68D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.30D-06 Max=3.30D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=4.28D-06 Max=2.22D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.12D-06 Max=2.34D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.65D-06 Max=1.66D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.79D-06 Max=7.21D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.84D-06 Max=8.24D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.21D-06 Max=7.74D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=8.75D-07 Max=4.72D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=7.45D-07 Max=4.25D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.66D-07 Max=2.10D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.13D-07 Max=1.67D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.72D-07 Max=1.39D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.25D-07 Max=7.00D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.63D-07 Max=9.30D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.43D-07 Max=9.09D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=8.97D-08 Max=3.93D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.26D-08 Max=1.75D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.00D-08 Max=1.65D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.89D-08 Max=8.53D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.53D-08 Max=5.99D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=6.15D-09 Max=2.09D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.27D-09 Max=1.47D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.67D-09 Max=2.39D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.79D-09 Max=1.39D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=1.34D-09 Max=7.40D-08 NDo=     1
 Linear equations converged to 9.121D-09 9.121D-08 after    28 iterations.
     Minimum is close to point  2 DX=  2.80D-02 DF= -3.13D-09 DXR=  2.73D-02 DFR=  7.44D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.91D-07 Max=3.31D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.74D-07 Max=1.19D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.79D-07 Max=1.41D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.56D-08 Max=4.68D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.14D-07 Max=5.79D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=8.66D-08 Max=4.18D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.01D-08 Max=4.79D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.08D-08 Max=2.28D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.33D-08 Max=9.18D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.90D-08 Max=8.05D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.25D-08 Max=1.39D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.60D-08 Max=1.01D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.44D-08 Max=6.55D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.03D-09 Max=3.98D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.93D-09 Max=3.53D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.56D-09 Max=2.80D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.42D-09 Max=1.89D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.78D-09 Max=1.08D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.16D-09 Max=8.92D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.64D-09 Max=9.47D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=8.24D-10 Max=5.47D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.28D-10 Max=4.71D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.07D-10 Max=2.69D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.77D-10 Max=1.68D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.91D-10 Max=6.50D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.06D-10 Max=5.35D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=7.85D-11 Max=4.18D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=4.45D-11 Max=1.61D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.97D-11 Max=7.95D-10 NDo=     1
 Linear equations converged to 1.536D-10 1.536D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.52894689     a.u. after   19 cycles
            Convg  =    0.1179D-06                   160 Fock formations.
              S**2 =  1.0985                  -V/T =  2.0598
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0985 S= 0.6612
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0985,   after     0.7519
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13223 LenP2D=   52290.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000086234    0.000258523    0.000674355
      3        6           0.002199953   -0.001532239    0.000870498
      4        6           0.000161301    0.001539869    0.000533603
      5        7          -0.002619510    0.000189074   -0.000754519
      6        6          -0.002613587    0.003702119   -0.001267703
      7        7           0.002379351   -0.005314914    0.001182856
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.004631912    0.007096024    0.004016670
     10        6          -0.000435336    0.000379390   -0.003544131
     11        6          -0.000297154    0.001364025    0.003911522
     12        7           0.000497417   -0.001043052    0.001447375
     13        6          -0.003233123   -0.001018745   -0.002105612
     14        7           0.004593308    0.003162154   -0.000914607
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000229912    0.000114453   -0.000494798
     17        6           0.000319348    0.000603248   -0.000628312
     18        6          -0.001446005    0.000182566   -0.000757356
     19        7           0.000171070   -0.001567571    0.000430880
     20        6          -0.000026182    0.001566075   -0.000439482
     21        7           0.001623703   -0.003182413   -0.000890301
     22        1           0.000019123    0.000001033   -0.000158661
     23        1          -0.000020505    0.000238129    0.000125184
     24        1          -0.000195873    0.000146524   -0.000119271
     25        1           0.000055441   -0.000140420   -0.000386048
     26        1          -0.000074729    0.000199752    0.000201093
     27        1           0.001792367   -0.003881042    0.003325537
     28        1          -0.000628409    0.000987954   -0.000971166
     29        1          -0.001104960    0.000357299    0.000168211
     30        1           0.010687325    0.012839735    0.002561704
     31        1           0.000207366   -0.001915453    0.000013786
     32        1          -0.010795231    0.005188548   -0.011344766
     33        1           0.011618294   -0.005938349    0.010772797
     34        1          -0.010375660   -0.013201551   -0.002621196
     35        1           0.001020770    0.000953222   -0.000922661
     36        1          -0.000296218   -0.001334103    0.000053798
     37        1          -0.000756330    0.000325596    0.000315957
     38        1           0.000020182   -0.000116650   -0.000133183
     39        1           0.000136420    0.000086926   -0.000065780
     40        1          -0.000154951   -0.000047214   -0.000078333
     41        1          -0.000222131    0.000103204    0.000213912
     42        1          -0.000100258   -0.000087045    0.000051280
     43        1           0.000186807   -0.000128160   -0.000048862
     44        1          -0.000036479   -0.000014004    0.000256061
     45        1           0.000369581    0.000312432    0.000077046
     46        8          -0.019038207   -0.018978495   -0.000729448
     47        1           0.029941065    0.023571217   -0.001296135
     48        1          -0.001925207   -0.004601178    0.000239521
     49       27          -0.010817701    0.004289028    0.001594604
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.029941065 RMS     0.005073687

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.037818506 RMS     0.003457519
 Search for a local minimum.
 Step number  17 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   10   11   14   12   15
                                                     17   16
 DE=  4.53D-03 DEPred=-1.56D-03 R=-2.91D+00
 Trust test=-2.91D+00 RLast= 1.76D+00 DXMaxT set to 6.83D-01
 ITU= -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.67201.
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 1 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 2 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 3 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 4 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 5 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 6 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 7 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 8 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry= 9 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.17321735 RMS(Int)=  0.02565278
 Iteration  2 RMS(Cart)=  0.05487348 RMS(Int)=  0.00185212
 Iteration  3 RMS(Cart)=  0.00246721 RMS(Int)=  0.00067952
 Iteration  4 RMS(Cart)=  0.00000731 RMS(Int)=  0.00067949
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.04D-01.
 ITry=10 IFail=1 DXMaxC= 1.50D+00 DCOld= 1.00D+10 DXMaxT= 6.83D-01 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.04379781 RMS(Int)=  0.05684063 XScale=  5.04148052
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.04379876 RMS(Int)=  0.04318431 XScale=  2.53624745
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.04387592 RMS(Int)=  0.03007435 XScale=  1.69619803
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.04428543 RMS(Int)=  0.01778375 XScale=  1.26886468
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.04631191 RMS(Int)=  0.00754285 XScale=  0.99565818
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00926238 RMS(Int)=  0.01493578 XScale=  1.20352017
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00935876 RMS(Int)=  0.01200028 XScale=  1.14352515
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00950287 RMS(Int)=  0.00891121 XScale=  1.08800189
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00975807 RMS(Int)=  0.00553941 XScale=  1.03623011
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.01047800 RMS(Int)=  0.00192225 XScale=  0.98813521
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00209560 RMS(Int)=  0.00464296 XScale=  1.02653433
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00212236 RMS(Int)=  0.00370431 XScale=  1.01723574
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00216198 RMS(Int)=  0.00271316 XScale=  1.00851697
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00223277 RMS(Int)=  0.00166504 XScale=  1.00082061
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00243444 RMS(Int)=  0.00078075 XScale=  0.99577587
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00048689 RMS(Int)=  0.00141981 XScale=  0.99983997
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00049508 RMS(Int)=  0.00117933 XScale=  0.99905716
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00050713 RMS(Int)=  0.00095333 XScale=  0.99855793
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00030428 RMS(Int)=  0.00103879 XScale=  0.99875977
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00006086 RMS(Int)=  0.00115024 XScale=  0.99899820
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00001217 RMS(Int)=  0.00117347 XScale=  0.99904539
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00001218 RMS(Int)=  0.00116763 XScale=  0.99903380
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00001218 RMS(Int)=  0.00116180 XScale=  0.99902238
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00001219 RMS(Int)=  0.00115597 XScale=  0.99901114
 RedQX1 iteration     7 Try  5 RMS(Cart)=  0.00001220 RMS(Int)=  0.00115016 XScale=  0.99900008
 RedQX1 iteration     7 Try  6 RMS(Cart)=  0.00001220 RMS(Int)=  0.00114436 XScale=  0.99898921
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00001171 RMS(Int)=  0.00114459 XScale=  0.99898964
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000234 RMS(Int)=  0.00114904 XScale=  0.99899799
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000047 RMS(Int)=  0.00114994 XScale=  0.99899966
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00115012 XScale=  0.99900000
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.00115015 XScale=  0.99900006
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00005966 RMS(Int)=  0.00006989 XScale=  5.06337031
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00005976 RMS(Int)=  0.00005338 XScale=  2.53314624
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00005991 RMS(Int)=  0.00003736 XScale=  1.68978882
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006019 RMS(Int)=  0.00002281 XScale=  1.26813357
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006093 RMS(Int)=  0.00001488 XScale=  1.01505908
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000392 RMS(Int)=  0.00001481 XScale=  1.01517881
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39517   0.00001  -0.00007   0.00000  -0.00007  -6.39525
    Y1       -5.00423   0.00007  -0.00001   0.00000  -0.00001  -5.00424
    Z1        5.81251   0.00017   0.00000   0.00000   0.00000   5.81252
    X8       -3.86648  -0.00349   0.00009   0.00000   0.00010  -3.86639
    Y8        7.95295   0.00626  -0.00006   0.00000  -0.00007   7.95289
    Z8        5.10348   0.00240   0.00000   0.00000   0.00000   5.10348
   X15        9.87687  -0.00023  -0.00002   0.00000  -0.00002   9.87684
   Y15        0.52819  -0.00061   0.00008   0.00000   0.00008   0.52827
   Z15        4.60240  -0.00020   0.00000   0.00000   0.00000   4.60240
    R1        2.93957  -0.00012  -0.00106   0.00000  -0.00115   2.93842
    R2        2.06956  -0.00008  -0.00001   0.00000   0.00002   2.06957
    R3        2.07110   0.00023   0.00024   0.00000   0.00026   2.07135
    R4        2.07318  -0.00025  -0.00015   0.00000  -0.00014   2.07304
    R5        2.84307   0.00009  -0.00181   0.00000  -0.00227   2.84080
    R6        2.07059   0.00016  -0.00019   0.00000  -0.00018   2.07041
    R7        2.07517  -0.00019   0.00007   0.00000   0.00008   2.07525
    R8        2.61471  -0.00120   0.00078   0.00000   0.00117   2.61588
    R9        2.66180  -0.00435  -0.00543   0.00000  -0.00528   2.65651
   R10        2.66499   0.00080  -0.00114   0.00000  -0.00114   2.66384
   R11        2.04478  -0.00469  -0.00522   0.00000  -0.00440   2.04038
   R12        2.57701   0.00026  -0.00112   0.00000  -0.00151   2.57551
   R13        1.92122  -0.00146  -0.00208   0.00000  -0.00181   1.91941
   R14        2.55704  -0.00445  -0.00526   0.00000  -0.00478   2.55226
   R15        2.03802  -0.00116  -0.00173   0.00000  -0.00147   2.03655
   R16        3.69838   0.00448   0.00843   0.00000   0.00823   3.70661
   R17        2.98698  -0.01472  -0.03411   0.00000  -0.02944   2.95754
   R18        2.12439  -0.01685  -0.03462   0.00000  -0.03006   2.09433
   R19        2.07355  -0.00141  -0.00250   0.00000  -0.00217   2.07137
   R20        2.12149  -0.01643  -0.03242   0.00000  -0.02787   2.09361
   R21        2.84961  -0.00102  -0.00223   0.00000  -0.00102   2.84858
   R22        2.12791  -0.01687  -0.03631   0.00000  -0.03169   2.09621
   R23        2.12740  -0.01690  -0.03458   0.00000  -0.02998   2.09742
   R24        2.62231  -0.00332  -0.00258   0.00000  -0.00183   2.62048
   R25        2.65374  -0.00092  -0.00224   0.00000  -0.00160   2.65214
   R26        2.65872   0.00042   0.00394   0.00000   0.00479   2.66351
   R27        2.03848  -0.00153  -0.00067   0.00000  -0.00040   2.03808
   R28        2.58268  -0.00102  -0.00061   0.00000   0.00007   2.58274
   R29        1.92082  -0.00130  -0.00175   0.00000  -0.00143   1.91939
   R30        2.55519  -0.00373  -0.00538   0.00000  -0.00492   2.55027
   R31        2.03801  -0.00084  -0.00065   0.00000  -0.00039   2.03762
   R32        3.71717   0.00034   0.02261   0.00000   0.02361   3.74078
   R33        2.91423   0.00004   0.00084   0.00000   0.00071   2.91494
   R34        2.07360  -0.00012  -0.00035   0.00000  -0.00028   2.07332
   R35        2.07334  -0.00017  -0.00026   0.00000  -0.00022   2.07312
   R36        2.06847  -0.00017  -0.00026   0.00000  -0.00016   2.06831
   R37        2.84756  -0.00003  -0.00146   0.00000  -0.00111   2.84646
   R38        2.07880  -0.00019  -0.00047   0.00000  -0.00040   2.07840
   R39        2.07923  -0.00014  -0.00056   0.00000  -0.00052   2.07871
   R40        2.62227   0.00041  -0.00012   0.00000   0.00071   2.62299
   R41        2.65584  -0.00047  -0.00147   0.00000  -0.00170   2.65414
   R42        2.66439  -0.00113  -0.00243   0.00000  -0.00188   2.66251
   R43        2.03558  -0.00016  -0.00004   0.00000  -0.00002   2.03556
   R44        2.57651   0.00008   0.00116   0.00000   0.00076   2.57726
   R45        1.91870  -0.00015  -0.00024   0.00000  -0.00021   1.91849
   R46        2.55211   0.00018  -0.00096   0.00000  -0.00095   2.55116
   R47        2.03985  -0.00025  -0.00076   0.00000  -0.00073   2.03912
   R48        3.66202   0.00115   0.04001   0.00000   0.04025   3.70227
   R49        1.92862  -0.03782  -0.05335   0.00000  -0.04705   1.88157
   R50        1.85475  -0.00388  -0.00628   0.00000  -0.00552   1.84923
   R51        3.88651  -0.00734  -0.04829   0.00000  -0.04350   3.84301
    A1        1.91643  -0.00023  -0.00078   0.00000  -0.00077   1.91566
    A2        1.93805   0.00020   0.00104   0.00000   0.00103   1.93908
    A3        1.94837   0.00012   0.00118   0.00000   0.00117   1.94954
    A4        1.88597  -0.00001  -0.00030   0.00000  -0.00030   1.88567
    A5        1.88146   0.00007  -0.00055   0.00000  -0.00054   1.88092
    A6        1.89156  -0.00016  -0.00068   0.00000  -0.00066   1.89090
    A7        1.96715   0.00021  -0.00389   0.00000  -0.00487   1.96228
    A8        1.90313  -0.00003   0.00457   0.00000   0.00494   1.90807
    A9        1.91731   0.00001  -0.00213   0.00000  -0.00195   1.91535
   A10        1.90018  -0.00029  -0.00073   0.00000  -0.00042   1.89975
   A11        1.91635   0.00008   0.00201   0.00000   0.00232   1.91867
   A12        1.85628   0.00000   0.00045   0.00000   0.00033   1.85661
   A13        2.29605  -0.00082   0.00211   0.00000   0.00237   2.29842
   A14        2.15944   0.00185  -0.00318   0.00000  -0.00385   2.15559
   A15        1.82596  -0.00103   0.00066   0.00000   0.00107   1.82704
   A16        1.91445   0.00154  -0.00217   0.00000  -0.00266   1.91178
   A17        2.23519  -0.00331   0.00072   0.00000   0.00120   2.23639
   A18        2.13157   0.00173   0.00276   0.00000   0.00316   2.13474
   A19        1.91477   0.00021   0.00011   0.00000  -0.00008   1.91469
   A20        2.18136  -0.00032  -0.00024   0.00000  -0.00005   2.18131
   A21        2.18699   0.00011   0.00012   0.00000   0.00012   2.18712
   A22        1.90597   0.00171   0.00034   0.00000   0.00044   1.90641
   A23        2.17612  -0.00076   0.00001   0.00000  -0.00017   2.17595
   A24        2.20110  -0.00095  -0.00037   0.00000  -0.00028   2.20082
   A25        1.86355  -0.00243   0.00097   0.00000   0.00117   1.86472
   A26        2.13930   0.00379   0.00690   0.00000   0.00776   2.14706
   A27        2.27221  -0.00145  -0.00913   0.00000  -0.01019   2.26202
   A28        1.95398  -0.00209  -0.00836   0.00000  -0.00762   1.94636
   A29        1.89855   0.00273   0.01084   0.00000   0.00926   1.90780
   A30        1.95013  -0.00197  -0.00222   0.00000  -0.00146   1.94867
   A31        1.87894  -0.00007   0.00298   0.00000   0.00290   1.88185
   A32        1.89628   0.00126  -0.00334   0.00000  -0.00317   1.89311
   A33        1.88333   0.00027   0.00048   0.00000   0.00049   1.88382
   A34        1.94088   0.00317   0.01843   0.00000   0.01891   1.95979
   A35        1.91702  -0.00207  -0.00890   0.00000  -0.00891   1.90811
   A36        1.92437  -0.00191  -0.00648   0.00000  -0.00582   1.91855
   A37        1.91219  -0.00006  -0.00553   0.00000  -0.00636   1.90582
   A38        1.91152   0.00002   0.00184   0.00000   0.00099   1.91251
   A39        1.85594   0.00074  -0.00041   0.00000   0.00017   1.85611
   A40        2.29006  -0.00106   0.00216   0.00000   0.00275   2.29281
   A41        2.16705   0.00134  -0.00314   0.00000  -0.00330   2.16375
   A42        1.82602  -0.00029   0.00056   0.00000   0.00021   1.82623
   A43        1.91266   0.00007  -0.00070   0.00000  -0.00040   1.91227
   A44        2.23474   0.00006   0.00053   0.00000   0.00050   2.23524
   A45        2.13312  -0.00014   0.00151   0.00000   0.00141   2.13453
   A46        1.91547   0.00020  -0.00018   0.00000   0.00010   1.91557
   A47        2.17858   0.00014   0.00170   0.00000   0.00155   2.18013
   A48        2.18914  -0.00034  -0.00153   0.00000  -0.00166   2.18748
   A49        1.90348  -0.00009   0.00160   0.00000   0.00166   1.90514
   A50        2.17817  -0.00019  -0.00331   0.00000  -0.00329   2.17488
   A51        2.20144   0.00030   0.00170   0.00000   0.00171   2.20315
   A52        1.86668   0.00013  -0.00099   0.00000  -0.00118   1.86550
   A53        2.09923  -0.00126   0.00143   0.00000   0.00144   2.10067
   A54        2.31370   0.00110   0.00192   0.00000   0.00274   2.31644
   A55        1.94838  -0.00018  -0.00064   0.00000  -0.00060   1.94778
   A56        1.94814   0.00003  -0.00095   0.00000  -0.00097   1.94717
   A57        1.91512   0.00002   0.00043   0.00000   0.00042   1.91555
   A58        1.89597   0.00007   0.00122   0.00000   0.00118   1.89716
   A59        1.87526   0.00009   0.00010   0.00000   0.00009   1.87536
   A60        1.87818  -0.00003  -0.00011   0.00000  -0.00007   1.87811
   A61        1.98572   0.00023  -0.00550   0.00000  -0.00472   1.98100
   A62        1.90983   0.00010  -0.00071   0.00000  -0.00116   1.90867
   A63        1.90691  -0.00035   0.00084   0.00000   0.00086   1.90777
   A64        1.90268  -0.00004   0.00149   0.00000   0.00125   1.90393
   A65        1.90128  -0.00005   0.00288   0.00000   0.00266   1.90393
   A66        1.85273   0.00011   0.00147   0.00000   0.00153   1.85426
   A67        2.31924   0.00015  -0.00528   0.00000  -0.00409   2.31515
   A68        2.13480  -0.00027   0.00602   0.00000   0.00484   2.13964
   A69        1.82912   0.00012  -0.00072   0.00000  -0.00071   1.82840
   A70        1.90715   0.00002   0.00174   0.00000   0.00145   1.90860
   A71        2.24793  -0.00016  -0.00302   0.00000  -0.00286   2.24508
   A72        2.12810   0.00014   0.00123   0.00000   0.00138   2.12948
   A73        1.91430  -0.00025  -0.00062   0.00000  -0.00048   1.91382
   A74        2.18512  -0.00005  -0.00053   0.00000  -0.00059   2.18453
   A75        2.18374   0.00031   0.00116   0.00000   0.00110   2.18484
   A76        1.90585   0.00005   0.00078   0.00000   0.00114   1.90699
   A77        2.17051  -0.00030  -0.00231   0.00000  -0.00248   2.16803
   A78        2.20682   0.00025   0.00153   0.00000   0.00134   2.20816
   A79        1.86822   0.00008  -0.00115   0.00000  -0.00131   1.86691
   A80        2.25883  -0.00069  -0.02153   0.00000  -0.01938   2.23945
   A81        2.15608   0.00060   0.02259   0.00000   0.02063   2.17671
   A82        1.97515  -0.00275  -0.01438   0.00000  -0.01330   1.96185
   A83        2.24614  -0.00026  -0.00659   0.00000  -0.00502   2.24112
   A84        2.06188   0.00299   0.02009   0.00000   0.01765   2.07953
   A85        2.26590  -0.00043  -0.07579   0.00000  -0.07261   2.19329
   A86        1.71266  -0.00050   0.01858   0.00000   0.01731   1.72997
   A87        1.58446   0.00427   0.11662   0.00000   0.11826   1.70272
   A88        1.67170   0.00040   0.05691   0.00000   0.05488   1.72658
   A89        1.53548   0.00112   0.04594   0.00000   0.03825   1.57373
   A90        2.87294  -0.00622  -0.23582   0.00000  -0.23522   2.63772
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    D2        1.02792   0.00006  -0.00235   0.00000  -0.00229   1.02563
    D3       -1.00001   0.00007  -0.00431   0.00000  -0.00440  -1.00441
    D4        1.05551  -0.00015  -0.00243   0.00000  -0.00237   1.05315
    D5       -1.05673   0.00010  -0.00213   0.00000  -0.00206  -1.05879
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    D8        3.11349   0.00007  -0.00280   0.00000  -0.00273   3.11076
    D9        1.08556   0.00008  -0.00476   0.00000  -0.00485   1.08071
   D10       -1.46340   0.00051  -0.07855   0.00000  -0.07834  -1.54174
   D11        1.60488   0.00042  -0.08654   0.00000  -0.08651   1.51836
   D12        0.65053   0.00042  -0.07581   0.00000  -0.07557   0.57496
   D13       -2.56438   0.00033  -0.08380   0.00000  -0.08374  -2.64812
   D14        2.67624   0.00029  -0.07456   0.00000  -0.07412   2.60211
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   D16        3.07214  -0.00005  -0.01399   0.00000  -0.01440   3.05774
   D17       -0.00235   0.00041  -0.05648   0.00000  -0.05644  -0.05879
   D18       -0.00645  -0.00007  -0.00696   0.00000  -0.00718  -0.01363
   D19       -3.08094   0.00040  -0.04944   0.00000  -0.04922  -3.13016
   D20       -3.08539   0.00048   0.01261   0.00000   0.01295  -3.07244
   D21        0.06754   0.00021   0.01346   0.00000   0.01358   0.08112
   D22       -0.00048   0.00039   0.00655   0.00000   0.00675   0.00627
   D23       -3.13073   0.00011   0.00740   0.00000   0.00738  -3.12335
   D24        0.01109  -0.00027   0.00498   0.00000   0.00514   0.01623
   D25       -3.00661   0.00055   0.01490   0.00000   0.01531  -2.99130
   D26        3.09030  -0.00093   0.04446   0.00000   0.04419   3.13450
   D27        0.07261  -0.00011   0.05438   0.00000   0.05436   0.12697
   D28        0.00750  -0.00056  -0.00368   0.00000  -0.00379   0.00371
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   D30        3.13770  -0.00028  -0.00454   0.00000  -0.00442   3.13329
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   D32       -0.01122   0.00052  -0.00076   0.00000  -0.00080  -0.01202
   D33        2.99362   0.00011  -0.00987   0.00000  -0.01003   2.98359
   D34        3.13010   0.00021   0.00336   0.00000   0.00336   3.13346
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   D36        1.06453  -0.00001   0.00852   0.00000   0.00788   1.07241
   D37        2.88966  -0.00009   0.06849   0.00000   0.06730   2.95695
   D38       -0.47168  -0.00503  -0.12611   0.00000  -0.12575  -0.59743
   D39       -1.92155   0.00095   0.01963   0.00000   0.01918  -1.90237
   D40       -0.09642   0.00088   0.07960   0.00000   0.07860  -0.01782
   D41        2.82543  -0.00407  -0.11500   0.00000  -0.11445   2.71098
   D42       -1.06147   0.00061   0.00475   0.00000   0.00421  -1.05726
   D43        1.05820   0.00123   0.00380   0.00000   0.00256   1.06076
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   D48        1.07012  -0.00070  -0.00706   0.00000  -0.00639   1.06373
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   D51        0.82906  -0.00080   0.25391   0.00000   0.25439   1.08345
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   D53       -1.29343  -0.00023   0.25683   0.00000   0.25755  -1.03587
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   D58       -0.04329   0.00027   0.03393   0.00000   0.03363  -0.00966
   D59        0.02242  -0.00005  -0.01065   0.00000  -0.01129   0.01113
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   D61        3.10121   0.00014   0.00076   0.00000   0.00167   3.10288
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   D81        0.50911  -0.00157   0.04823   0.00000   0.04612   0.55523
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   D85        1.06271  -0.00004  -0.00222   0.00000  -0.00205   1.06067
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   D87       -1.07313  -0.00006   0.00007   0.00000   0.00004  -1.07309
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   D89        3.14012   0.00012  -0.00278   0.00000  -0.00289   3.13723
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   D98        3.13551  -0.00080  -0.00208   0.00000  -0.00135   3.13416
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   D116       3.13120   0.00030   0.00095   0.00000   0.00087   3.13206
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   D119       0.92355  -0.00095  -0.02433   0.00000  -0.02322   0.90033
   D120       2.73059  -0.00120   0.03660   0.00000   0.03582   2.76642
   D121       1.77990   0.00031   0.03891   0.00000   0.03775   1.81764
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   D124      -0.29493  -0.00271  -0.35719   0.00000  -0.36172  -0.65664
   D125      -2.56079  -0.00212  -0.29466   0.00000  -0.29593  -2.85673
   D126       1.89746  -0.00219  -0.37446   0.00000  -0.37458   1.52288
   D127       2.85309  -0.00010  -0.32131   0.00000  -0.32509   2.52800
   D128       0.58722   0.00049  -0.25878   0.00000  -0.25930   0.32792
   D129      -1.23770   0.00042  -0.33857   0.00000  -0.33795  -1.57566
         Item               Value     Threshold  Converged?
 Maximum Force            0.037819     0.000015     NO 
 RMS     Force            0.003484     0.000010     NO 
 Maximum Displacement     1.514780     0.000060     NO 
 RMS     Displacement     0.217099     0.000040     NO 
 Predicted change in Energy=-2.124758D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384219   -2.648132    3.075851
      2          6           0       -3.125065   -3.311108    1.693408
      3          6           0       -1.915674   -2.744584    1.003268
      4          6           0       -1.763776   -1.665089    0.150151
      5          7           0       -0.609872   -3.223113    1.208366
      6          6           0        0.275571   -2.454714    0.513349
      7          7           0       -0.396510   -1.482491   -0.140261
      8          6           0       -2.046004    4.208486    2.700644
      9          6           0       -1.760156    4.691857    1.239800
     10          6           0       -0.855317    3.746507    0.491569
     11          6           0       -1.015572    2.417116    0.131060
     12          7           0        0.426600    4.086384    0.032379
     13          6           0        1.007313    3.001067   -0.561597
     14          7           0        0.149237    1.960359   -0.517930
     15          6           0        5.226600    0.279548    2.435483
     16          6           0        5.522196   -0.147593    0.983056
     17          6           0        4.290734   -0.234457    0.120017
     18          6           0        2.956175    0.067999    0.352580
     19          7           0        4.328104   -0.690695   -1.207803
     20          6           0        3.072408   -0.659367   -1.739101
     21          7           0        2.208483   -0.192030   -0.812944
     22          1           0       -4.274445   -3.089020    3.536846
     23          1           0       -3.554669   -1.570449    2.970934
     24          1           0       -2.542041   -2.799184    3.762397
     25          1           0       -4.000389   -3.164198    1.051071
     26          1           0       -3.011037   -4.396224    1.817944
     27          1           0       -2.529501   -1.013901   -0.244082
     28          1           0       -0.367384   -4.027142    1.779679
     29          1           0        1.342164   -2.608427    0.499995
     30          1           0       -2.546505    3.219722    2.711055
     31          1           0       -2.710121    4.925898    3.196381
     32          1           0       -1.115076    4.136891    3.297026
     33          1           0       -2.719282    4.789630    0.691171
     34          1           0       -1.306302    5.704555    1.258463
     35          1           0       -1.854496    1.769940    0.332421
     36          1           0        0.853472    5.003252    0.126034
     37          1           0        1.997551    2.993127   -0.988229
     38          1           0        4.772610    1.277438    2.478553
     39          1           0        4.559535   -0.432291    2.937302
     40          1           0        6.159383    0.318401    3.006742
     41          1           0        6.028863   -1.123777    0.986062
     42          1           0        6.228631    0.564303    0.531208
     43          1           0        2.499749    0.450028    1.250370
     44          1           0        5.162949   -0.997209   -1.697451
     45          1           0        2.831528   -0.965111   -2.745510
     46          8           0       -1.298569    0.341933   -2.351628
     47          1           0       -1.862530   -0.351110   -2.790979
     48          1           0       -1.560390    1.250559   -2.603526
     49         27           0        0.290929    0.077091   -1.111052
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554943   0.000000
     3  C    2.541953   1.503286   0.000000
     4  C    3.485961   2.635171   1.384266   0.000000
     5  N    3.393391   2.563046   1.405765   2.208790   0.000000
     6  C    4.471900   3.700037   2.263979   2.216835   1.362899
     7  N    4.541861   3.761807   2.282191   1.409645   2.212258
     8  C    6.996057   7.663106   7.158439   6.409645   7.714793
     9  C    7.738481   8.131186   7.441826   6.449659   7.998180
    10  C    7.346105   7.510400   6.597003   5.497930   7.010681
    11  C    6.319732   6.301067   5.311692   4.150250   5.756506
    12  N    8.314973   8.372350   7.286357   6.155572   7.475692
    13  C    8.026831   7.874335   6.633638   5.473438   6.669968
    14  N    6.829257   6.587825   5.358581   4.153291   5.515861
    15  C    9.117433   9.121063   7.887249   7.607215   6.916563
    16  C    9.484552   9.235126   7.878241   7.488786   6.863807
    17  C    8.571329   8.181407   6.752805   6.221311   5.842303
    18  C    7.415805   7.085030   5.662943   5.032147   4.927522
    19  N    9.036657   8.416252   6.934843   6.316999   6.052653
    20  C    8.296203   7.564557   6.062152   5.288613   5.368384
    21  N    7.241096   6.667621   5.179076   4.344686   4.606113
    22  H    1.095172   2.183726   3.478714   4.449802   4.343834
    23  H    1.096112   2.201483   2.817198   3.342614   3.809170
    24  H    1.097008   2.209683   2.829860   3.865254   3.230490
    25  H    2.178468   1.095615   2.127063   2.839264   3.394676
    26  H    2.185731   1.098175   2.142762   3.434573   2.741052
    27  H    3.797790   3.063613   2.219894   1.079722   3.267293
    28  H    3.561323   2.850430   2.155220   3.191327   1.015707
    29  H    5.382871   4.676978   3.299292   3.264834   2.165657
    30  H    5.938565   6.634914   6.235978   5.570662   6.893385
    31  H    7.604924   8.383280   8.017305   7.322308   8.646943
    32  H    7.157826   7.879362   7.297738   6.632240   7.667294
    33  H    7.838950   8.172582   7.583374   6.547449   8.301876
    34  H    8.797046   9.207566   8.474928   7.466545   8.954931
    35  H    5.420869   5.411440   4.564505   3.441058   5.219861
    36  H    9.230554   9.349546   8.274459   7.163613   8.425313
    37  H    8.792269   8.554282   7.225006   6.094462   7.089804
    38  H    9.071974   9.167577   7.942686   7.536860   7.130178
    39  H    8.248174   8.299875   7.142515   7.019421   6.123779
    40  H    9.994270  10.054807   8.865795   8.652791   7.848521
    41  H    9.762018   9.438175   8.108205   7.856017   6.966307
    42  H   10.449968  10.191229   8.803481   8.306261   7.846540
    43  H    6.895800   6.780926   5.455508   4.884859   4.812844
    44  H    9.927942   9.248958   7.775224   7.199945   6.835486
    45  H    8.680801   7.790295   6.305219   5.476463   5.707446
    46  O    6.538191   5.748313   4.600297   3.240902   5.085018
    47  H    6.481630   5.519539   4.486407   3.222815   5.080582
    48  H    7.126111   6.459153   5.394104   4.015608   5.953801
    49  Co   6.201911   5.569013   4.159483   2.974498   4.133097
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350598   0.000000
     8  C    7.387300   6.571057   0.000000
     9  C    7.466283   6.471991   1.565063   0.000000
    10  C    6.303532   5.286978   2.551700   1.507405   0.000000
    11  C    5.054496   3.957751   3.297508   2.637831   1.386697
    12  N    6.560496   5.632023   3.639824   2.570285   1.403454
    13  C    5.608609   4.717047   4.628479   3.709809   2.265883
    14  N    4.535677   3.506236   4.498042   3.767821   2.284413
    15  C    5.973565   6.431065   8.270286   8.349424   7.265557
    16  C    5.750696   6.170484   8.899617   8.747505   7.488541
    17  C    4.604974   4.857529   8.158041   7.882623   6.516745
    18  C    3.684503   3.726581   6.904986   6.664157   5.298887
    19  N    4.743116   4.908009   8.939082   8.487021   7.031677
    20  C    4.014860   3.907329   8.342990   7.801482   6.309884
    21  N    3.258058   2.983920   7.057655   6.619380   5.157586
    22  H    5.499684   5.580361   7.675857   8.493534   8.227307
    23  H    4.635988   4.434100   5.978731   6.740443   6.457846
    24  H    4.314384   4.644106   7.104985   7.942955   7.509289
    25  H    4.367648   4.151549   7.803665   8.171405   7.613301
    26  H    4.034008   4.377232   8.703533   9.191962   8.527043
    27  H    3.243158   2.186323   6.014857   5.945542   5.099564
    28  H    2.118847   3.187831   8.455266   8.846029   7.894740
    29  H    1.077695   2.168097   7.924193   7.966545   6.724148
    30  H    6.707701   5.904515   1.108270   2.224885   2.839671
    31  H    8.401574   7.586397   1.096123   2.187560   3.485293
    32  H    7.289171   6.626367   1.107891   2.226274   2.844374
    33  H    7.841000   6.739885   2.197501   1.109268   2.145300
    34  H    8.344531   7.378197   2.205735   1.109905   2.150690
    35  H    4.734725   3.595478   3.404653   3.061018   2.220474
    36  H    7.490344   6.610464   3.958186   2.858057   2.152437
    37  H    5.907531   5.146040   5.606712   4.687233   3.300945
    38  H    6.165577   6.418348   7.425218   7.474609   6.458944
    39  H    5.321474   5.927621   8.076259   8.311251   7.263923
    40  H    6.966091   7.491767   9.085969   9.217825   8.202684
    41  H    5.924122   6.533200   9.827325   9.723929   8.447256
    42  H    6.674857   6.966544   9.298178   9.019951   7.765972
    43  H    3.731983   3.749240   6.073975   6.011656   4.764349
    44  H    5.558634   5.793782   9.920257   9.429861   7.969578
    45  H    4.401363   4.180339   8.956396   8.304670   6.802268
    46  O    4.302004   3.005391   6.405806   5.659793   4.457731
    47  H    4.462646   3.233504   7.140134   6.456715   5.346033
    48  H    5.178292   3.858996   6.092567   5.162711   4.038130
    49  Co   3.008147   1.961454   6.087587   5.570414   4.164960
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208179   0.000000
    13  C    2.216492   1.366729   0.000000
    14  N    1.409467   2.213539   1.349546   0.000000
    15  C    6.988868   6.580798   5.847353   6.109614   0.000000
    16  C    7.074323   6.692940   5.717008   5.963648   1.542522
    17  C    5.931935   5.797316   4.659835   4.730347   2.549791
    18  C    4.619762   4.759065   3.638224   3.495384   3.088376
    19  N    6.325023   6.291285   5.007429   4.996692   3.875848
    20  C    5.447370   5.714945   4.364620   4.110857   4.790538
    21  N    4.253624   4.711104   3.420797   2.993376   4.459114
    22  H    7.248252   9.266474   9.043415   7.842601  10.140518
    23  H    5.514759   7.515675   7.361332   6.193359   8.989988
    24  H    6.536551   8.374778   8.058396   6.943877   8.461151
    25  H    6.395828   8.556104   8.104830   6.778071   9.945517
    26  H    7.297195   9.325247   8.748100   7.473271   9.492252
    27  H    3.768897   5.901514   5.360021   4.012088   8.307237
    28  H    6.683305   8.337433   7.534394   6.433978   7.090156
    29  H    5.563373   6.773287   5.718874   4.830429   5.212999
    30  H    3.105528   4.094601   4.836081   4.390827   8.315150
    31  H    4.308326   4.533731   5.625538   5.546752   9.228167
    32  H    3.604285   3.610712   4.547923   4.570522   7.472497
    33  H    2.974083   3.290157   4.319246   4.206555   9.301639
    34  H    3.487523   2.669215   3.996784   4.392400   8.572916
    35  H    1.078506   3.264864   3.241124   2.185018   7.535652
    36  H    3.190839   1.015696   2.122557   3.189018   6.838947
    37  H    3.265503   2.169041   1.078263   2.168883   5.432502
    38  H    6.349223   5.723787   5.137204   5.551653   1.097154
    39  H    6.861191   6.777769   6.053803   6.092136   1.097047
    40  H    8.009628   7.477254   6.817153   7.158295   1.094500
    41  H    7.930513   7.709776   6.680237   6.807634   2.171122
    42  H    7.488092   6.805692   5.864658   6.325242   2.170580
    43  H    4.180882   4.359419   3.466755   3.306492   2.978132
    44  H    7.292132   7.160183   5.877558   5.939341   4.326119
    45  H    5.874888   6.246435   4.881374   4.551392   5.841938
    46  O    3.248109   4.762417   3.948708   2.842164   8.093093
    47  H    4.113238   5.736099   4.944010   3.815344   8.830029
    48  H    3.022522   4.351785   3.718447   2.788611   8.508684
    49  Co   2.953897   4.171364   3.060187   1.979537   6.081097
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506281   0.000000
    18  C    2.651122   1.388025   0.000000
    19  N    2.553562   1.404512   2.211922   0.000000
    20  C    3.697771   2.263003   2.217589   1.363829   0.000000
    21  N    3.769388   2.282101   1.408937   2.213001   1.350014
    22  H   10.542676   9.653266   8.508124  10.112739   9.365633
    23  H    9.400301   8.453576   7.206343   8.965150   8.181238
    24  H    8.932391   8.156689   7.076578   8.737705   8.146616
    25  H    9.989203   8.842679   7.702517   8.976888   8.005230
    26  H    9.568906   8.574329   7.595011   8.760654   7.976527
    27  H    8.190616   6.874278   5.623091   6.932529   5.808800
    28  H    7.097371   6.231934   5.463775   6.488800   5.962877
    29  H    4.874600   3.804495   3.128900   3.938287   3.436005
    30  H    8.912280   8.086573   6.765741   8.826611   8.150056
    31  H    9.920190   9.225250   7.987070  10.023949   9.433547
    32  H    8.231929   7.643616   6.465349   8.557294   8.117986
    33  H    9.611624   8.643378   7.390484   9.127196   8.315134
    34  H    8.997326   8.239826   7.124612   8.872893   8.286012
    35  H    7.649565   6.467346   5.102897   6.830194   5.870870
    36  H    7.004476   6.264855   5.369303   6.802443   6.361420
    37  H    5.115976   4.111470   3.357544   4.364657   3.880700
    38  H    2.197522   2.842661   3.046627   4.202422   4.942722
    39  H    2.197009   2.836986   3.082506   4.159594   4.912419
    40  H    2.172203   3.482913   4.167472   4.704705   5.745300
    41  H    1.099844   2.135889   3.356046   2.809481   4.047569
    42  H    1.100006   2.136011   3.314694   2.865517   4.075956
    43  H    3.092539   2.225724   1.077171   3.269059   3.239697
    44  H    2.834788   2.155398   3.194863   1.015220   2.118072
    45  H    4.670142   3.297632   3.268182   2.163235   1.079056
    46  O    7.608061   6.138530   5.048824   5.833875   4.525840
    47  H    8.295718   6.808095   5.768668   6.398884   5.055204
    48  H    8.061105   6.622583   5.525972   6.355381   5.085063
    49  Co   5.639319   4.196549   3.040696   4.110673   2.945071
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.327159   0.000000
    23  H    7.030767   1.773243   0.000000
    24  H    7.092141   1.770904   1.778094   0.000000
    25  H    7.131509   2.501966   2.534674   3.100210   0.000000
    26  H    7.200014   2.501920   3.099988   2.559569   1.756360
    27  H    4.842268   4.652566   3.420094   4.386259   2.909418
    28  H    5.297629   4.385525   4.196810   3.188759   3.804507
    29  H    2.883278   6.403103   5.582285   5.076091   5.399578
    30  H    6.831437   6.593022   4.902007   6.110039   6.754536
    31  H    8.152333   8.173245   6.554892   7.747613   8.468577
    32  H    6.832090   7.890052   6.215439   7.096614   8.165491
    33  H    7.166740   8.519948   6.807774   8.188647   8.064374
    34  H    7.170366   9.556562   7.804704   8.950436   9.271240
    35  H    4.654995   6.303490   4.583725   5.754507   5.428354
    36  H    5.450568  10.169270   8.410631   9.253683   9.545832
    37  H    3.196942   9.839042   8.205385   8.759407   8.834403
    38  H    4.423577  10.101244   8.814560   8.471790   9.936365
    39  H    4.432777   9.244288   8.193707   7.530959   9.181148
    40  H    5.519072  10.988917   9.896052   9.273895  10.916690
    41  H    4.324336  10.794760   9.797108   9.163811  10.234913
    42  H    4.305854  11.519342  10.306425   9.933696  10.899763
    43  H    2.180445   7.977627   6.610495   6.502869   7.440037
    44  H    3.187403  10.992631   9.905518   9.613736   9.809025
    45  H    2.172706   9.719765   8.592304   8.636661   8.119428
    46  O    3.866791   7.436491   6.089076   6.985280   5.583112
    47  H    4.528916   7.304440   6.127786   7.028622   5.219698
    48  H    4.414935   7.993885   6.558188   7.608484   6.228945
    49  Co   1.959159   7.243608   5.845136   6.328442   5.796218
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.990481   0.000000
    28  H    2.669566   4.224924   0.000000
    29  H    4.887081   4.252758   2.563767   0.000000
    30  H    7.682192   5.163012   7.624505   7.346962   0.000000
    31  H    9.428287   6.866631   9.362286   8.969814   1.781389
    32  H    8.865462   6.408643   8.337436   7.704592   1.798207
    33  H    9.259301   5.881469   9.189763   8.441749   2.564057
    34  H   10.258893   6.992246   9.790770   8.757586   3.134090
    35  H    6.447166   2.921944   6.157290   5.423726   2.870304
    36  H   10.302774   6.912859   9.261375   7.636513   4.628515
    37  H    9.357513   6.091323   7.908123   5.832816   5.863829
    38  H    9.654636   8.123041   7.419335   5.548207   7.576012
    39  H    8.618543   7.791913   6.207864   4.585577   7.992759
    40  H   10.379669   9.372278   7.936505   6.168931   9.181371
    41  H    9.649908   8.647018   7.069041   4.940202   9.766193
    42  H   10.565698   8.932899   8.133109   5.826213   9.423693
    43  H    7.360507   5.447002   5.342815   3.355177   5.938812
    44  H    9.524985   7.828559   7.201077   4.692887   9.831231
    45  H    8.169040   5.916093   6.331383   3.930902   8.729844
    46  O    6.539725   2.791993   6.084703   4.879533   5.955650
    47  H    6.238925   2.714926   6.053064   5.118208   6.594774
    48  H    7.317098   3.410854   6.963467   5.740072   5.752807
    49  Co   6.284309   3.145906   5.063046   3.303418   5.704004
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.782366   0.000000
    33  H    2.508930   3.128901   0.000000
    34  H    2.516454   2.578736   1.776350   0.000000
    35  H    4.346773   3.864982   3.161500   4.079126   0.000000
    36  H    4.704488   3.831574   3.623477   2.537488   4.222558
    37  H    6.588531   5.418493   5.319429   4.828552   4.251890
    38  H    8.355704   6.596304   8.465144   7.618474   6.983335
    39  H    9.034667   7.294385   9.235515   8.653752   7.264642
    40  H    9.996654   8.220882  10.207078   9.370357   8.572118
    41  H   10.856055   9.167937  10.563398  10.025217   8.423075
    42  H   10.296987   8.622249   9.896672   9.150208   8.174963
    43  H    7.138845   5.554163   6.810516   6.488154   4.641578
    44  H   11.000819   9.524568  10.065912   9.772527   7.811659
    45  H   10.035932   8.838459   8.702834   8.811237   6.238028
    46  O    7.333868   6.807545   5.573066   6.464560   3.090692
    47  H    8.025815   7.600306   6.267902   7.306056   3.775519
    48  H    6.961962   6.583747   4.972231   5.900644   2.996004
    49  Co   7.146412   6.155484   5.875151   6.311426   3.090663
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.567315   0.000000
    38  H    5.897091   4.760579   0.000000
    39  H    7.154248   5.805777   1.782982   0.000000
    40  H    7.641925   6.358836   1.766883   1.768580   0.000000
    41  H    8.066277   6.090829   3.093790   2.538586   2.485973
    42  H    6.982892   5.109786   2.533912   3.093278   2.488681
    43  H    4.970535   3.425037   2.712736   2.804807   4.061415
    44  H    7.609351   5.142520   4.771309   4.707885   4.985293
    45  H    6.912296   4.410352   6.007300   5.963577   6.768340
    46  O    5.700701   4.444333   7.814411   7.930295   9.183340
    47  H    6.674940   5.416092   8.628164   8.605970   9.920328
    48  H    5.230672   4.278395   8.120045   8.425333   9.588478
    49  Co   5.110176   3.380962   5.866136   5.905051   7.173089
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759663   0.000000
    43  H    3.873160   3.799318   0.000000
    44  H    2.822600   2.922486   4.228094   0.000000
    45  H    4.916579   4.961481   4.252029   2.556360   0.000000
    46  O    8.184115   8.063432   5.235771   6.631173   4.349852
    47  H    8.782776   8.794419   6.000317   7.139370   4.734264
    48  H    8.724642   8.424153   5.654917   7.146797   4.921209
    49  Co   6.226063   6.179862   3.254886   5.023401   3.195666
                   46         47         48         49
    46  O    0.000000
    47  H    0.995686   0.000000
    48  H    0.978573   1.640662   0.000000
    49  Co   2.033636   2.764580   2.651771   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.625640   -2.356230    2.031362
      2          6           0       -4.218242   -3.030347    0.690675
      3          6           0       -2.840477   -2.629406    0.242482
      4          6           0       -2.395374   -1.570441   -0.529961
      5          7           0       -1.668530   -3.288639    0.652515
      6          6           0       -0.578384   -2.642436    0.151018
      7          7           0       -0.986369   -1.577065   -0.571926
      8          6           0       -2.326469    4.250111    2.153317
      9          6           0       -1.723995    4.708277    0.783451
     10          6           0       -0.837527    3.655744    0.168134
     11          6           0       -1.109962    2.366808   -0.264706
     12          7           0        0.539415    3.819043   -0.048776
     13          6           0        1.063668    2.671214   -0.573747
     14          7           0        0.078539    1.760311   -0.718828
     15          6           0        4.278475   -0.653826    3.004055
     16          6           0        4.765703   -1.098608    1.609727
     17          6           0        3.706054   -1.000734    0.543685
     18          6           0        2.404831   -0.517673    0.552731
     19          7           0        3.915564   -1.439867   -0.773859
     20          6           0        2.789619   -1.226032   -1.513151
     21          7           0        1.846857   -0.654876   -0.733715
     22          1           0       -5.634722   -2.674366    2.314105
     23          1           0       -4.627362   -1.263991    1.939328
     24          1           0       -3.946490   -2.632824    2.847252
     25          1           0       -4.938086   -2.753809   -0.087607
     26          1           0       -4.276001   -4.122315    0.791959
     27          1           0       -2.983985   -0.813293   -1.026010
     28          1           0       -1.642022   -4.126275    1.226383
     29          1           0        0.442970   -2.943678    0.316894
     30          1           0       -2.950092    3.341052    2.039436
     31          1           0       -2.964462    5.046674    2.553239
     32          1           0       -1.534095    4.040977    2.898857
     33          1           0       -2.548761    4.946635    0.081011
     34          1           0       -1.147749    5.647170    0.918767
     35          1           0       -2.051037    1.840736   -0.236393
     36          1           0        1.063120    4.665827    0.152042
     37          1           0        2.103414    2.530523   -0.822315
     38          1           0        3.963360    0.397101    3.005508
     39          1           0        3.443048   -1.271994    3.355399
     40          1           0        5.092053   -0.753531    3.729369
     41          1           0        5.126961   -2.136033    1.663569
     42          1           0        5.630681   -0.486563    1.314387
     43          1           0        1.852801   -0.087614    1.371639
     44          1           0        4.774546   -1.853580   -1.122664
     45          1           0        2.691396   -1.481542   -2.556907
     46          8           0       -1.227681    0.385114   -2.835551
     47          1           0       -1.793591   -0.216250   -3.391876
     48          1           0       -1.315369    1.324731   -3.094463
     49         27           0        0.066626   -0.116132   -1.349215
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1944727      0.1722081      0.1211522
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2177.5975786584 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13206 LenP2D=   52117.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.56D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Lowest energy guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999242   -0.002999   -0.006881    0.038187 Ang=  -4.46 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995739    0.004225    0.010005   -0.091577 Ang=  10.58 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.2694 S= 0.7326
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.56D-05 Max=3.14D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.28D-05 Max=1.02D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.33D-05 Max=1.89D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.80D-05 Max=9.89D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.68D-05 Max=9.92D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.15D-05 Max=6.09D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.06D-05 Max=4.43D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.91D-06 Max=3.81D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.24D-06 Max=4.12D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.49D-06 Max=2.47D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.79D-06 Max=1.18D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.71D-06 Max=1.23D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.00D-06 Max=1.24D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.80D-06 Max=8.16D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.45D-06 Max=5.91D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.97D-07 Max=4.55D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=8.93D-07 Max=5.00D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.49D-07 Max=3.41D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.54D-07 Max=1.55D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=4.44D-07 Max=1.89D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.45D-07 Max=1.15D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.60D-07 Max=5.82D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.26D-08 Max=3.15D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.72D-08 Max=3.01D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.66D-08 Max=3.40D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.90D-08 Max=1.38D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.20D-08 Max=1.09D-06 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.35D-08 Max=6.17D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.07D-08 Max=6.46D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=5.27D-09 Max=3.48D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=2.01D-09 Max=6.60D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.34D-03 DF= -1.77D-10 DXR=  1.35D-03 DFR=  1.81D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.06D-07 Max=2.64D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.47D-07 Max=1.44D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.41D-07 Max=1.03D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.69D-07 Max=1.36D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.84D-07 Max=1.10D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.71D-07 Max=7.33D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.38D-07 Max=6.03D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.11D-08 Max=5.69D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=8.53D-08 Max=5.15D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=6.70D-08 Max=2.84D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.82D-08 Max=3.12D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.51D-08 Max=2.44D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.16D-08 Max=1.64D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.63D-08 Max=6.53D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.29D-08 Max=7.31D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.60D-09 Max=4.61D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.97D-09 Max=2.86D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.18D-09 Max=2.49D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.17D-09 Max=1.47D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.19D-09 Max=1.14D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.51D-09 Max=5.17D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.22D-09 Max=5.00D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=9.27D-10 Max=4.27D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.16D-10 Max=2.83D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.65D-10 Max=1.75D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.00D-10 Max=1.38D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.91D-10 Max=1.41D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.15D-10 Max=7.70D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=8.01D-11 Max=5.10D-09 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.80D-11 Max=2.36D-09 NDo=     1
 Linear equations converged to 3.189D-10 3.189D-09 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53400927     a.u. after    5 cycles
            Convg  =    0.1184D-06                    67 Fock formations.
              S**2 =  1.2750                  -V/T =  2.0596
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.2750 S= 0.7349
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.2750,   after     0.7531
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13206 LenP2D=   52117.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000034681    0.000068817    0.000216343
      3        6           0.000450612   -0.000430614   -0.000096687
      4        6          -0.000221174    0.000845577    0.000307926
      5        7          -0.000603078    0.000019272   -0.000129281
      6        6          -0.000577683    0.001463501   -0.000300538
      7        7           0.000266306   -0.002540335   -0.000758342
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.002676149    0.003124989    0.001255310
     10        6           0.000078237    0.000211403   -0.001335846
     11        6           0.000221238    0.000454071    0.000869769
     12        7           0.000057145   -0.000738802    0.000458042
     13        6          -0.000648218   -0.000917671    0.000308882
     14        7           0.001267523    0.002002759   -0.000914481
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000047032   -0.000093053   -0.000091125
     17        6          -0.000490307   -0.000429959    0.000388034
     18        6           0.000246335    0.000927930   -0.000724734
     19        7           0.000249150   -0.000224876   -0.000089065
     20        6          -0.000339005    0.000593014   -0.000582784
     21        7           0.000266191   -0.000885585    0.002529497
     22        1           0.000023457    0.000035769    0.000010584
     23        1           0.000003847    0.000123277   -0.000007876
     24        1          -0.000047629    0.000051727   -0.000037543
     25        1           0.000057381    0.000073438   -0.000092733
     26        1          -0.000048377    0.000063950    0.000047633
     27        1           0.000992819   -0.001011897    0.000804056
     28        1          -0.000283320    0.000523444   -0.000415977
     29        1          -0.000491300    0.000111091   -0.000060568
     30        1           0.003627568    0.006608679   -0.000673537
     31        1           0.000304494   -0.000764970    0.000144917
     32        1          -0.005956097    0.000295072   -0.004640874
     33        1           0.006396985   -0.000401951    0.004258017
     34        1          -0.003395786   -0.006953907    0.000702642
     35        1           0.000315140    0.000227004   -0.000351321
     36        1          -0.000247492   -0.000621916    0.000012034
     37        1          -0.000510075    0.000149198   -0.000114826
     38        1          -0.000041685   -0.000045244   -0.000023598
     39        1           0.000045435    0.000070355   -0.000037464
     40        1          -0.000084632   -0.000014923   -0.000051390
     41        1          -0.000062851    0.000034108    0.000071225
     42        1          -0.000059891   -0.000045902   -0.000035732
     43        1          -0.000000131   -0.000003038   -0.000060088
     44        1          -0.000059479    0.000060163    0.000071395
     45        1           0.000062651    0.000178953   -0.000002294
     46        8          -0.008653654   -0.011069605   -0.003339590
     47        1           0.010145108    0.011599715    0.006904956
     48        1          -0.000791871   -0.001323927   -0.000639101
     49       27          -0.000707116    0.001460360   -0.002968634
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011599715 RMS     0.002331015

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016867016 RMS     0.001504784
 Search for a local minimum.
 Step number  18 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   14   16   18
 ITU=  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00145   0.00230   0.00230   0.00231   0.00471
     Eigenvalues ---    0.00709   0.00770   0.00863   0.01086   0.01334
     Eigenvalues ---    0.01439   0.01455   0.01463   0.01612   0.01676
     Eigenvalues ---    0.01844   0.01851   0.01865   0.01932   0.01942
     Eigenvalues ---    0.02024   0.02042   0.02133   0.02172   0.02255
     Eigenvalues ---    0.02281   0.02285   0.02474   0.02920   0.03562
     Eigenvalues ---    0.03835   0.04057   0.04065   0.04156   0.04977
     Eigenvalues ---    0.05263   0.05299   0.05337   0.05352   0.05353
     Eigenvalues ---    0.05387   0.05564   0.05570   0.05613   0.05779
     Eigenvalues ---    0.07891   0.09385   0.09418   0.09523   0.10057
     Eigenvalues ---    0.10989   0.11565   0.11825   0.12792   0.12861
     Eigenvalues ---    0.13032   0.13688   0.15853   0.15979   0.15988
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16008   0.16009   0.16021   0.16041   0.16105
     Eigenvalues ---    0.16168   0.16213   0.17017   0.21607   0.22345
     Eigenvalues ---    0.22639   0.22751   0.22792   0.23291   0.23483
     Eigenvalues ---    0.23638   0.24082   0.24274   0.24847   0.24897
     Eigenvalues ---    0.25238   0.27411   0.27798   0.28017   0.31807
     Eigenvalues ---    0.31995   0.32158   0.33711   0.33717   0.33763
     Eigenvalues ---    0.33820   0.33845   0.33996   0.34018   0.34028
     Eigenvalues ---    0.34087   0.34110   0.34169   0.34238   0.34257
     Eigenvalues ---    0.34404   0.35077   0.35864   0.36012   0.36196
     Eigenvalues ---    0.36320   0.36361   0.36374   0.39309   0.39863
     Eigenvalues ---    0.40493   0.42747   0.42950   0.43055   0.45275
     Eigenvalues ---    0.45423   0.45473   0.45570   0.45575   0.45724
     Eigenvalues ---    0.47512   0.49460   0.49620   0.50107   0.51371
     Eigenvalues ---    0.54307   0.54909   0.550761000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.01186355D-03 EMin= 1.45105862D-03
 Quartic linear search produced a step of -0.26258.
 Iteration  1 RMS(Cart)=  0.07607295 RMS(Int)=  0.00191860
 Iteration  2 RMS(Cart)=  0.00315367 RMS(Int)=  0.00006812
 Iteration  3 RMS(Cart)=  0.00000596 RMS(Int)=  0.00006810
 Iteration  4 RMS(Cart)=  0.00000319 RMS(Int)=  0.00006811
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006811
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00007  -0.00001   0.00000   0.00000  -6.39525
    Y1       -5.00424   0.00022   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81252   0.00004   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639  -0.00173   0.00001   0.00000   0.00000  -3.86639
    Y8        7.95289   0.00255  -0.00001   0.00000   0.00000   7.95289
    Z8        5.10348   0.00080   0.00000   0.00000   0.00000   5.10348
   X15        9.87684  -0.00010   0.00000   0.00000   0.00000   9.87684
   Y15        0.52827   0.00009   0.00001   0.00000   0.00000   0.52827
   Z15        4.60240  -0.00005   0.00000   0.00000   0.00000   4.60240
    R1        2.93842  -0.00008  -0.00011   0.00035   0.00027   2.93868
    R2        2.06957  -0.00003  -0.00001  -0.00027  -0.00023   2.06934
    R3        2.07135   0.00012   0.00003   0.00001  -0.00001   2.07134
    R4        2.07304  -0.00007  -0.00002   0.00011   0.00008   2.07313
    R5        2.84080  -0.00005  -0.00011   0.00075   0.00061   2.84141
    R6        2.07041   0.00002  -0.00003   0.00010   0.00007   2.07048
    R7        2.07525  -0.00006   0.00001  -0.00021  -0.00020   2.07504
    R8        2.61588  -0.00059   0.00000  -0.00205  -0.00211   2.61377
    R9        2.65651  -0.00109  -0.00074  -0.00039  -0.00111   2.65540
   R10        2.66384  -0.00029  -0.00014   0.00005  -0.00013   2.66371
   R11        2.04038  -0.00161  -0.00088  -0.00329  -0.00417   2.03621
   R12        2.57551   0.00006  -0.00004   0.00040   0.00037   2.57588
   R13        1.91941  -0.00072  -0.00034  -0.00089  -0.00123   1.91818
   R14        2.55226  -0.00180  -0.00080  -0.00104  -0.00184   2.55042
   R15        2.03655  -0.00050  -0.00029  -0.00082  -0.00111   2.03544
   R16        3.70661   0.00054   0.00113   0.00484   0.00592   3.71253
   R17        2.95754  -0.00662  -0.00560  -0.01682  -0.02237   2.93517
   R18        2.09433  -0.00754  -0.00563  -0.01615  -0.02183   2.07250
   R19        2.07137  -0.00062  -0.00041  -0.00083  -0.00122   2.07015
   R20        2.09361  -0.00752  -0.00535  -0.01629  -0.02163   2.07198
   R21        2.84858  -0.00030  -0.00060  -0.00031  -0.00094   2.84765
   R22        2.09621  -0.00767  -0.00586  -0.01558  -0.02144   2.07477
   R23        2.09742  -0.00772  -0.00564  -0.01635  -0.02199   2.07543
   R24        2.62048  -0.00125  -0.00053  -0.00198  -0.00259   2.61789
   R25        2.65214  -0.00065  -0.00045   0.00036  -0.00008   2.65206
   R26        2.66351  -0.00042   0.00028  -0.00313  -0.00288   2.66063
   R27        2.03808  -0.00045  -0.00016  -0.00093  -0.00108   2.03700
   R28        2.58274  -0.00062  -0.00026  -0.00116  -0.00139   2.58136
   R29        1.91939  -0.00066  -0.00031  -0.00083  -0.00113   1.91825
   R30        2.55027  -0.00176  -0.00081  -0.00080  -0.00159   2.54868
   R31        2.03762  -0.00042  -0.00015  -0.00099  -0.00114   2.03648
   R32        3.74078  -0.00017   0.00263  -0.01415  -0.01156   3.72923
   R33        2.91494  -0.00008   0.00014  -0.00102  -0.00088   2.91407
   R34        2.07332  -0.00002  -0.00006  -0.00006  -0.00011   2.07321
   R35        2.07312  -0.00009  -0.00004   0.00010   0.00005   2.07317
   R36        2.06831  -0.00010  -0.00006  -0.00029  -0.00035   2.06796
   R37        2.84646  -0.00013  -0.00028   0.00086   0.00057   2.84703
   R38        2.07840  -0.00006  -0.00008  -0.00001  -0.00009   2.07832
   R39        2.07871  -0.00005  -0.00008   0.00015   0.00006   2.07877
   R40        2.62299  -0.00024  -0.00023   0.00070   0.00046   2.62345
   R41        2.65414   0.00007  -0.00013   0.00035   0.00022   2.65437
   R42        2.66251  -0.00048  -0.00045   0.00146   0.00100   2.66350
   R43        2.03556  -0.00005  -0.00001  -0.00012  -0.00013   2.03543
   R44        2.57726   0.00001   0.00026  -0.00131  -0.00105   2.57621
   R45        1.91849  -0.00010  -0.00004  -0.00007  -0.00011   1.91838
   R46        2.55116  -0.00003  -0.00013   0.00032   0.00018   2.55134
   R47        2.03912  -0.00006  -0.00010   0.00010   0.00000   2.03912
   R48        3.70227   0.00009   0.00506  -0.01469  -0.00962   3.69265
   R49        1.88157  -0.01687  -0.00849  -0.02416  -0.03265   1.84892
   R50        1.84923  -0.00085  -0.00101  -0.00006  -0.00107   1.84817
   R51        3.84301  -0.00244  -0.00745   0.00804   0.00059   3.84361
    A1        1.91566   0.00005  -0.00010   0.00040   0.00027   1.91593
    A2        1.93908  -0.00002   0.00014  -0.00049  -0.00034   1.93874
    A3        1.94954   0.00002   0.00016  -0.00016  -0.00001   1.94953
    A4        1.88567  -0.00001  -0.00004   0.00031   0.00028   1.88595
    A5        1.88092  -0.00002  -0.00007  -0.00004  -0.00014   1.88078
    A6        1.89090  -0.00003  -0.00009   0.00000  -0.00005   1.89085
    A7        1.96228  -0.00013  -0.00024   0.00278   0.00244   1.96471
    A8        1.90807   0.00009   0.00049  -0.00244  -0.00194   1.90613
    A9        1.91535  -0.00001  -0.00032   0.00147   0.00121   1.91656
   A10        1.89975  -0.00007  -0.00017  -0.00151  -0.00165   1.89810
   A11        1.91867   0.00012   0.00018  -0.00010   0.00010   1.91877
   A12        1.85661   0.00000   0.00009  -0.00043  -0.00035   1.85626
   A13        2.29842  -0.00006   0.00020  -0.00106  -0.00092   2.29750
   A14        2.15559   0.00047  -0.00023   0.00317   0.00300   2.15859
   A15        1.82704  -0.00042  -0.00002  -0.00186  -0.00188   1.82515
   A16        1.91178   0.00034  -0.00015   0.00342   0.00327   1.91505
   A17        2.23639  -0.00040  -0.00003  -0.00435  -0.00440   2.23199
   A18        2.13474   0.00007   0.00025   0.00051   0.00074   2.13548
   A19        1.91469   0.00013   0.00007   0.00009   0.00013   1.91483
   A20        2.18131  -0.00017  -0.00008  -0.00071  -0.00079   2.18052
   A21        2.18712   0.00004   0.00001   0.00067   0.00069   2.18781
   A22        1.90641   0.00015   0.00002   0.00143   0.00140   1.90781
   A23        2.17595   0.00000   0.00005   0.00004   0.00009   2.17604
   A24        2.20082  -0.00015  -0.00007  -0.00144  -0.00150   2.19932
   A25        1.86472  -0.00020   0.00007  -0.00291  -0.00283   1.86189
   A26        2.14706  -0.00006   0.00066  -0.00062  -0.00011   2.14695
   A27        2.26202   0.00022  -0.00089   0.00211   0.00129   2.26331
   A28        1.94636  -0.00097  -0.00127  -0.00139  -0.00265   1.94372
   A29        1.90780   0.00123   0.00181   0.00583   0.00762   1.91542
   A30        1.94867  -0.00090  -0.00048  -0.00346  -0.00397   1.94470
   A31        1.88185   0.00004   0.00040  -0.00215  -0.00172   1.88012
   A32        1.89311   0.00053  -0.00047   0.00077   0.00031   1.89342
   A33        1.88382   0.00013   0.00006   0.00045   0.00050   1.88432
   A34        1.95979   0.00178   0.00224   0.00297   0.00513   1.96492
   A35        1.90811  -0.00106  -0.00114  -0.00299  -0.00413   1.90398
   A36        1.91855  -0.00091  -0.00101  -0.00205  -0.00301   1.91554
   A37        1.90582  -0.00012  -0.00049   0.00181   0.00134   1.90717
   A38        1.91251  -0.00009   0.00046   0.00082   0.00130   1.91381
   A39        1.85611   0.00032  -0.00020  -0.00074  -0.00097   1.85514
   A40        2.29281  -0.00026   0.00012  -0.00285  -0.00282   2.28999
   A41        2.16375   0.00054  -0.00036   0.00375   0.00351   2.16725
   A42        1.82623  -0.00028   0.00016  -0.00090  -0.00076   1.82547
   A43        1.91227   0.00001  -0.00017   0.00072   0.00060   1.91286
   A44        2.23524   0.00013   0.00007  -0.00073  -0.00068   2.23457
   A45        2.13453  -0.00013   0.00022  -0.00033  -0.00013   2.13440
   A46        1.91557   0.00023  -0.00010   0.00056   0.00041   1.91598
   A47        2.18013  -0.00012   0.00026  -0.00075  -0.00050   2.17963
   A48        2.18748  -0.00011  -0.00016   0.00014  -0.00003   2.18745
   A49        1.90514  -0.00021   0.00019  -0.00127  -0.00110   1.90405
   A50        2.17488   0.00005  -0.00043   0.00203   0.00161   2.17649
   A51        2.20315   0.00016   0.00022  -0.00075  -0.00052   2.20263
   A52        1.86550   0.00026  -0.00007   0.00100   0.00089   1.86638
   A53        2.10067  -0.00059   0.00018   0.00092   0.00079   2.10145
   A54        2.31644   0.00033   0.00003  -0.00306  -0.00297   2.31347
   A55        1.94778  -0.00003  -0.00009   0.00015   0.00005   1.94783
   A56        1.94717   0.00001  -0.00012   0.00055   0.00044   1.94761
   A57        1.91555   0.00001   0.00006  -0.00014  -0.00008   1.91547
   A58        1.89716  -0.00001   0.00017  -0.00072  -0.00056   1.89660
   A59        1.87536   0.00003   0.00002   0.00030   0.00031   1.87566
   A60        1.87811   0.00000  -0.00002  -0.00015  -0.00017   1.87794
   A61        1.98100  -0.00001  -0.00091   0.00458   0.00366   1.98466
   A62        1.90867  -0.00006   0.00003   0.00035   0.00037   1.90904
   A63        1.90777   0.00006   0.00010  -0.00142  -0.00131   1.90647
   A64        1.90393   0.00004   0.00025  -0.00076  -0.00051   1.90342
   A65        1.90393  -0.00005   0.00043  -0.00264  -0.00221   1.90172
   A66        1.85426   0.00002   0.00017  -0.00044  -0.00027   1.85400
   A67        2.31515   0.00010  -0.00099   0.00486   0.00386   2.31901
   A68        2.13964  -0.00022   0.00108  -0.00557  -0.00449   2.13514
   A69        1.82840   0.00012  -0.00010   0.00071   0.00060   1.82901
   A70        1.90860  -0.00007   0.00030  -0.00143  -0.00115   1.90745
   A71        2.24508   0.00006  -0.00043   0.00185   0.00143   2.24650
   A72        2.12948   0.00001   0.00012  -0.00038  -0.00026   2.12922
   A73        1.91382  -0.00014  -0.00011   0.00017   0.00004   1.91386
   A74        2.18453   0.00003  -0.00005   0.00013   0.00007   2.18460
   A75        2.18484   0.00010   0.00016  -0.00029  -0.00013   2.18470
   A76        1.90699  -0.00015   0.00001   0.00013   0.00011   1.90710
   A77        2.16803   0.00005  -0.00025   0.00054   0.00030   2.16833
   A78        2.20816   0.00010   0.00025  -0.00067  -0.00041   2.20775
   A79        1.86691   0.00024  -0.00010   0.00058   0.00045   1.86735
   A80        2.23945   0.00057  -0.00332   0.01284   0.00951   2.24896
   A81        2.17671  -0.00082   0.00341  -0.01351  -0.01008   2.16662
   A82        1.96185  -0.00077  -0.00213  -0.00034  -0.00246   1.95939
   A83        2.24112  -0.00113  -0.00126  -0.01746  -0.01871   2.22240
   A84        2.07953   0.00189   0.00322   0.01774   0.02097   2.10050
   A85        2.19329   0.00066  -0.01055   0.03342   0.02269   2.21598
   A86        1.72997   0.00012   0.00272  -0.00593  -0.00281   1.72716
   A87        1.70272  -0.00150   0.01452  -0.05710  -0.04225   1.66046
   A88        1.72658  -0.00095   0.00783  -0.02829  -0.02072   1.70586
   A89        1.57373   0.00038   0.00791  -0.01352  -0.00571   1.56802
   A90        2.63772   0.00189  -0.03038   0.10104   0.07066   2.70838
    D1        3.13757  -0.00006  -0.00036  -0.00104  -0.00139   3.13618
    D2        1.02563   0.00005  -0.00032   0.00073   0.00045   1.02608
    D3       -1.00441   0.00000  -0.00053   0.00181   0.00130  -1.00311
    D4        1.05315  -0.00007  -0.00033  -0.00138  -0.00170   1.05145
    D5       -1.05879   0.00004  -0.00029   0.00040   0.00014  -1.05865
    D6       -3.08883  -0.00001  -0.00050   0.00148   0.00099  -3.08784
    D7       -1.06049  -0.00003  -0.00042  -0.00092  -0.00139  -1.06188
    D8        3.11076   0.00007  -0.00038   0.00085   0.00045   3.11121
    D9        1.08071   0.00002  -0.00059   0.00193   0.00130   1.08202
   D10       -1.54174   0.00008  -0.01012   0.01900   0.00892  -1.53282
   D11        1.51836  -0.00006  -0.01110   0.02362   0.01255   1.53092
   D12        0.57496   0.00006  -0.00978   0.01668   0.00691   0.58187
   D13       -2.64812  -0.00007  -0.01076   0.02130   0.01054  -2.63758
   D14        2.60211   0.00009  -0.00967   0.01525   0.00560   2.60772
   D15       -0.62097  -0.00004  -0.01065   0.01987   0.00923  -0.61174
   D16        3.05774  -0.00007  -0.00169   0.01002   0.00828   3.06602
   D17       -0.05879   0.00000  -0.00725   0.02933   0.02206  -0.03673
   D18       -0.01363   0.00001  -0.00083   0.00586   0.00499  -0.00864
   D19       -3.13016   0.00009  -0.00640   0.02517   0.01876  -3.11140
   D20       -3.07244   0.00021   0.00153  -0.00261  -0.00105  -3.07349
   D21        0.08112   0.00007   0.00169  -0.00694  -0.00523   0.07589
   D22        0.00627   0.00011   0.00079   0.00092   0.00173   0.00800
   D23       -3.12335  -0.00003   0.00095  -0.00340  -0.00245  -3.12580
   D24        0.01623  -0.00013   0.00059  -0.01059  -0.00995   0.00628
   D25       -2.99130   0.00016   0.00180  -0.00070   0.00115  -2.99015
   D26        3.13450  -0.00021   0.00577  -0.02865  -0.02291   3.11159
   D27        0.12697   0.00008   0.00698  -0.01876  -0.01181   0.11516
   D28        0.00371  -0.00020  -0.00045  -0.00766  -0.00811  -0.00439
   D29        3.14149  -0.00011  -0.00095   0.00159   0.00060  -3.14110
   D30        3.13329  -0.00006  -0.00061  -0.00333  -0.00392   3.12937
   D31       -0.01212   0.00003  -0.00112   0.00592   0.00479  -0.00734
   D32       -0.01202   0.00020  -0.00009   0.01106   0.01093  -0.00109
   D33        2.98359  -0.00014  -0.00123  -0.00003  -0.00135   2.98223
   D34        3.13346   0.00011   0.00043   0.00164   0.00207   3.13553
   D35       -0.15412  -0.00024  -0.00071  -0.00945  -0.01021  -0.16433
   D36        1.07241  -0.00033   0.00126  -0.02868  -0.02754   1.04487
   D37        2.95695  -0.00119   0.00909  -0.05668  -0.04783   2.90912
   D38       -0.59743   0.00016  -0.01626   0.02328   0.00727  -0.59016
   D39       -1.90237   0.00007   0.00264  -0.01590  -0.01333  -1.91569
   D40       -0.01782  -0.00080   0.01047  -0.04389  -0.03362  -0.05144
   D41        2.71098   0.00056  -0.01488   0.03607   0.02149   2.73247
   D42       -1.05726   0.00034   0.00075  -0.00012   0.00064  -1.05662
   D43        1.06076   0.00063   0.00081   0.00206   0.00285   1.06361
   D44        3.09205  -0.00012  -0.00066  -0.00174  -0.00239   3.08965
   D45       -3.13641   0.00010  -0.00013  -0.00036  -0.00050  -3.13691
   D46       -1.01839   0.00039  -0.00007   0.00182   0.00171  -1.01668
   D47        1.01290  -0.00036  -0.00153  -0.00198  -0.00353   1.00936
   D48        1.06373  -0.00030  -0.00108  -0.00256  -0.00360   1.06013
   D49       -3.10145  -0.00001  -0.00102  -0.00038  -0.00139  -3.10283
   D50       -1.07016  -0.00076  -0.00249  -0.00418  -0.00663  -1.07679
   D51        1.08345  -0.00045   0.03242  -0.09258  -0.06021   1.02324
   D52       -2.02271  -0.00038   0.03532  -0.09259  -0.05730  -2.08001
   D53       -1.03587  -0.00019   0.03273  -0.09201  -0.05930  -1.09517
   D54        2.14115  -0.00013   0.03563  -0.09202  -0.05639   2.08476
   D55       -3.06243  -0.00046   0.03299  -0.09260  -0.05963  -3.12206
   D56        0.11460  -0.00040   0.03589  -0.09261  -0.05672   0.05788
   D57       -3.10009  -0.00023   0.00130  -0.00598  -0.00466  -3.10475
   D58       -0.00966  -0.00001   0.00443  -0.01346  -0.00904  -0.01871
   D59        0.01113  -0.00027  -0.00120  -0.00588  -0.00706   0.00406
   D60        3.10156  -0.00005   0.00193  -0.01336  -0.01145   3.09011
   D61        3.10288   0.00038  -0.00014   0.01004   0.00987   3.11275
   D62       -0.04266   0.00003  -0.00049  -0.00235  -0.00285  -0.04552
   D63       -0.01123   0.00043   0.00210   0.01010   0.01220   0.00097
   D64        3.12641   0.00008   0.00176  -0.00230  -0.00053   3.12588
   D65       -0.00717   0.00002  -0.00012  -0.00036  -0.00050  -0.00767
   D66        3.10224  -0.00005   0.00583  -0.03202  -0.02627   3.07597
   D67       -3.10111  -0.00020  -0.00303   0.00662   0.00361  -3.09751
   D68        0.00830  -0.00026   0.00292  -0.02503  -0.02216  -0.01387
   D69        0.00720  -0.00044  -0.00228  -0.01077  -0.01305  -0.00585
   D70       -3.12938  -0.00030   0.00028  -0.01330  -0.01302   3.14079
   D71       -3.13042  -0.00009  -0.00193   0.00169  -0.00025  -3.13067
   D72        0.01618   0.00006   0.00062  -0.00084  -0.00022   0.01597
   D73       -0.00007   0.00026   0.00146   0.00676   0.00823   0.00816
   D74       -3.10386   0.00035  -0.00554   0.04382   0.03830  -3.06556
   D75        3.13641   0.00011  -0.00115   0.00935   0.00821  -3.13856
   D76        0.03262   0.00021  -0.00815   0.04641   0.03827   0.07089
   D77       -0.65824  -0.00001   0.00423  -0.01714  -0.01293  -0.67117
   D78       -2.54444   0.00034  -0.00102   0.00000  -0.00114  -2.54558
   D79        1.07732  -0.00150   0.02589  -0.09353  -0.06748   1.00984
   D80        2.44143  -0.00010   0.01199  -0.05826  -0.04630   2.39513
   D81        0.55523   0.00025   0.00674  -0.04112  -0.03451   0.52073
   D82       -2.10619  -0.00159   0.03364  -0.13464  -0.10085  -2.20704
   D83       -1.06896   0.00003  -0.00033   0.00332   0.00298  -1.06597
   D84        3.08395   0.00003  -0.00005   0.00089   0.00084   3.08479
   D85        1.06067   0.00001  -0.00033   0.00201   0.00168   1.06235
   D86        1.05719   0.00000  -0.00026   0.00288   0.00261   1.05980
   D87       -1.07309   0.00000   0.00002   0.00046   0.00047  -1.07262
   D88       -3.09638  -0.00002  -0.00026   0.00158   0.00131  -3.09506
   D89        3.13723   0.00001  -0.00033   0.00294   0.00262   3.13985
   D90        1.00695   0.00001  -0.00005   0.00052   0.00048   1.00743
   D91       -1.01633  -0.00001  -0.00033   0.00164   0.00132  -1.01501
   D92        0.07649   0.00006   0.00037  -0.01140  -0.01103   0.06546
   D93       -3.06584  -0.00002   0.00147  -0.02084  -0.01937  -3.08520
   D94        2.20940   0.00001  -0.00003  -0.00838  -0.00842   2.20099
   D95       -0.93292  -0.00008   0.00106  -0.01782  -0.01676  -0.94968
   D96       -2.05526   0.00002   0.00055  -0.01077  -0.01022  -2.06549
   D97        1.08559  -0.00006   0.00164  -0.02021  -0.01856   1.06703
   D98        3.13416   0.00033  -0.00046  -0.00049  -0.00096   3.13319
   D99        0.00080  -0.00009   0.00087  -0.00634  -0.00547  -0.00467
   D100      -0.00679   0.00040  -0.00141   0.00773   0.00632  -0.00047
   D101      -3.14015  -0.00002  -0.00008   0.00188   0.00182  -3.13833
   D102      -3.14034  -0.00008   0.00094   0.00706   0.00797  -3.13237
   D103       0.00132  -0.00007  -0.00017   0.00154   0.00136   0.00269
   D104       0.00069  -0.00014   0.00177  -0.00011   0.00165   0.00234
   D105      -3.14083  -0.00014   0.00067  -0.00563  -0.00496   3.13740
   D106       0.01051  -0.00052   0.00055  -0.01262  -0.01207  -0.00156
   D107      -3.11471  -0.00040   0.00139  -0.00642  -0.00498  -3.11969
   D108      -3.13867  -0.00013  -0.00067  -0.00722  -0.00791   3.13660
   D109       0.01930  -0.00001   0.00016  -0.00102  -0.00082   0.01848
   D110       0.00593  -0.00018  -0.00150  -0.00786  -0.00936  -0.00343
   D111      -3.13608   0.00002  -0.00108  -0.00439  -0.00545  -3.14153
   D112      -3.13574  -0.00019  -0.00040  -0.00235  -0.00275  -3.13849
   D113       0.00544   0.00001   0.00003   0.00112   0.00116   0.00660
   D114      -0.00996   0.00042   0.00058   0.01241   0.01299   0.00304
   D115       3.11600   0.00032  -0.00031   0.00679   0.00655   3.12255
   D116       3.13206   0.00021   0.00014   0.00884   0.00897   3.14103
   D117      -0.02516   0.00011  -0.00075   0.00322   0.00252  -0.02264
   D118      -1.34301  -0.00037   0.00427  -0.02295  -0.01858  -1.36158
   D119       0.90033   0.00005  -0.00341   0.00134  -0.00209   0.89824
   D120       2.76642   0.00040   0.00489  -0.01095  -0.00614   2.76028
   D121       1.81764  -0.00024   0.00529  -0.01592  -0.01052   1.80713
   D122      -2.22220   0.00018  -0.00238   0.00837   0.00597  -2.21623
   D123      -0.35612   0.00053   0.00592  -0.00392   0.00192  -0.35420
   D124      -0.65664  -0.00004  -0.04459   0.10340   0.05889  -0.59776
   D125      -2.85673  -0.00061  -0.03743   0.07750   0.04026  -2.81647
   D126       1.52288  -0.00049  -0.04796   0.10105   0.05283   1.57571
   D127       2.52800   0.00038  -0.04019   0.10501   0.06490   2.59290
   D128       0.32792  -0.00020  -0.03303   0.07911   0.04627   0.37419
   D129      -1.57566  -0.00007  -0.04355   0.10266   0.05884  -1.51682
         Item               Value     Threshold  Converged?
 Maximum Force            0.016867     0.000015     NO 
 RMS     Force            0.001517     0.000010     NO 
 Maximum Displacement     0.339865     0.000060     NO 
 RMS     Displacement     0.076284     0.000040     NO 
 Predicted change in Energy=-1.263363D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384219   -2.648132    3.075851
      2          6           0       -3.159495   -3.278722    1.672233
      3          6           0       -1.951133   -2.718381    0.974582
      4          6           0       -1.792385   -1.616167    0.154201
      5          7           0       -0.652977   -3.233289    1.130106
      6          6           0        0.233501   -2.461513    0.439780
      7          7           0       -0.430144   -1.457890   -0.171614
      8          6           0       -2.046004    4.208486    2.700644
      9          6           0       -1.646339    4.749331    1.300548
     10          6           0       -0.766043    3.791570    0.539924
     11          6           0       -0.973837    2.481169    0.141428
     12          7           0        0.536706    4.089156    0.111152
     13          6           0        1.076705    3.002099   -0.515466
     14          7           0        0.177745    1.996707   -0.507770
     15          6           0        5.226600    0.279548    2.435483
     16          6           0        5.498797   -0.168063    0.985141
     17          6           0        4.260626   -0.235836    0.129492
     18          6           0        2.931082    0.086982    0.364852
     19          7           0        4.290422   -0.685679   -1.200823
     20          6           0        3.036179   -0.629547   -1.732078
     21          7           0        2.177987   -0.163132   -0.800001
     22          1           0       -4.275834   -3.083471    3.539137
     23          1           0       -3.534256   -1.564858    3.001972
     24          1           0       -2.534832   -2.834104    3.744789
     25          1           0       -4.042156   -3.095993    1.049356
     26          1           0       -3.066536   -4.368941    1.764594
     27          1           0       -2.549797   -0.928296   -0.183728
     28          1           0       -0.416253   -4.059718    1.669844
     29          1           0        1.294853   -2.639245    0.393920
     30          1           0       -2.605833    3.268773    2.621111
     31          1           0       -2.687143    4.936575    3.209464
     32          1           0       -1.164784    4.035971    3.329837
     33          1           0       -2.556218    4.945615    0.718290
     34          1           0       -1.134896    5.715299    1.407926
     35          1           0       -1.837888    1.861863    0.319798
     36          1           0        0.998727    4.984342    0.236046
     37          1           0        2.067015    2.967219   -0.939050
     38          1           0        4.793718    1.286938    2.472786
     39          1           0        4.549764   -0.412805    2.951339
     40          1           0        6.165456    0.304457    2.997138
     41          1           0        5.984481   -1.154780    0.992794
     42          1           0        6.216611    0.524272    0.520918
     43          1           0        2.480508    0.472958    1.263829
     44          1           0        5.120767   -0.999081   -1.693631
     45          1           0        2.790887   -0.921098   -2.741625
     46          8           0       -1.393273    0.408701   -2.245361
     47          1           0       -1.988429   -0.276342   -2.611130
     48          1           0       -1.654912    1.310785   -2.517923
     49         27           0        0.269562    0.119751   -1.110264
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555085   0.000000
     3  C    2.544405   1.503608   0.000000
     4  C    3.483522   2.633913   1.383149   0.000000
     5  N    3.404117   2.564878   1.405179   2.205838   0.000000
     6  C    4.480133   3.701241   2.263762   2.213680   1.363096
     7  N    4.548545   3.763583   2.283858   1.409577   2.212729
     8  C    6.996057   7.639095   7.139312   6.362019   7.732214
     9  C    7.803485   8.177862   7.481034   6.469544   8.045995
    10  C    7.399698   7.549818   6.631201   5.517769   7.050513
    11  C    6.382045   6.347976   5.355797   4.178318   5.808223
    12  N    8.339913   8.389547   7.299138   6.162567   7.488111
    13  C    8.045030   7.885438   6.641682   5.478003   6.676808
    14  N    6.863269   6.612090   5.381593   4.168031   5.543067
    15  C    9.117433   9.141686   7.914649   7.619982   6.972335
    16  C    9.456732   9.225742   7.874369   7.479893   6.874660
    17  C    8.540718   8.166848   6.742638   6.208451   5.842042
    18  C    7.396849   7.080419   5.663731   5.025557   4.945229
    19  N    9.002293   8.395212   6.915293   6.300987   6.029987
    20  C    8.271177   7.549425   6.046694   5.276977   5.346161
    21  N    7.220497   6.656392   5.169920   4.334243   4.600601
    22  H    1.095049   2.183958   3.480585   4.447280   4.353272
    23  H    1.096107   2.201359   2.819079   3.338645   3.819596
    24  H    1.097052   2.209837   2.833397   3.863537   3.246119
    25  H    2.177187   1.095653   2.126161   2.837721   3.392920
    26  H    2.186664   1.098066   2.143034   3.434326   2.741815
    27  H    3.778750   3.056276   2.214607   1.077514   3.261454
    28  H    3.574668   2.852251   2.153702   3.187766   1.015057
    29  H    5.393194   4.678058   3.298463   3.261164   2.165386
    30  H    5.985185   6.639021   6.243853   5.532629   6.950795
    31  H    7.617844   8.371219   8.008418   7.285167   8.672268
    32  H    7.047527   7.760880   7.196307   6.513464   7.612023
    33  H    7.994290   8.301426   7.692116   6.630130   8.407520
    34  H    8.819774   9.222867   8.484161   7.466895   8.965861
    35  H    5.506997   5.477347   4.628196   3.482267   5.293503
    36  H    9.248208   9.361178   8.281246   7.166848   8.429526
    37  H    8.795882   8.552601   7.220356   6.090779   7.079976
    38  H    9.095445   9.205419   7.986251   7.561786   7.204285
    39  H    8.243802   8.323597   7.175298   7.035262   6.191973
    40  H    9.996013  10.077165   8.894229   8.665928   7.905219
    41  H    9.712969   9.411964   8.088211   7.835544   6.956644
    42  H   10.429178  10.183302   8.799582   8.298191   7.853764
    43  H    6.886193   6.786128   5.468798   4.883987   4.855191
    44  H    9.889495   9.224345   7.751588   7.182405   6.804505
    45  H    8.657806   7.774804   6.287064   5.465831   5.674216
    46  O    6.451619   5.662523   4.523039   3.165008   5.020548
    47  H    6.317861   5.360306   4.338465   3.079062   4.952152
    48  H    7.067803   6.394119   5.340367   3.965627   5.912749
    49  Co   6.207644   5.572283   4.163300   2.977231   4.136812
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349625   0.000000
     8  C    7.402469   6.555051   0.000000
     9  C    7.501399   6.494304   1.553227   0.000000
    10  C    6.333259   5.308102   2.545748   1.506909   0.000000
    11  C    5.096742   3.988707   3.268449   2.634459   1.385326
    12  N    6.565912   5.637773   3.659249   2.572194   1.403410
    13  C    5.610218   4.720205   4.642204   3.710215   2.265576
    14  N    4.558146   3.523744   4.486753   3.764868   2.282527
    15  C    6.035502   6.466406   8.270286   8.276734   7.199946
    16  C    5.768941   6.176899   8.889385   8.679471   7.424631
    17  C    4.611688   4.856687   8.132430   7.817640   6.454135
    18  C    3.711790   3.737949   6.871252   6.600439   5.236731
    19  N    4.722688   4.892783   8.906436   8.428601   6.974511
    20  C    3.990999   3.890577   8.299649   7.749523   6.258207
    21  N    3.255862   2.978862   7.014818   6.570393   5.109049
    22  H    5.506991   5.585832   7.671235   8.560275   8.281310
    23  H    4.643793   4.440564   5.969690   6.806472   6.512757
    24  H    4.327305   4.654233   7.136335   8.016996   7.569632
    25  H    4.365248   4.149793   7.750277   8.206835   7.644014
    26  H    4.035301   4.378777   8.688494   9.239869   8.566564
    27  H    3.238251   2.184845   5.912693   5.937571   5.097311
    28  H    2.118843   3.187581   8.490103   8.902181   7.939886
    29  H    1.077107   2.165881   7.960762   8.003976   6.754553
    30  H    6.756938   5.905445   1.096720   2.203762   2.826567
    31  H    8.422175   7.577264   1.095477   2.182269   3.482543
    32  H    7.247409   6.556094   1.096446   2.204267   2.828841
    33  H    7.919953   6.805660   2.175639   1.097922   2.137373
    34  H    8.346861   7.378772   2.184428   1.098271   2.142479
    35  H    4.795480   3.639229   3.349385   3.055492   2.218350
    36  H    7.487846   6.611370   3.993317   2.860903   2.151618
    37  H    5.893563   5.138711   5.630723   4.688360   3.300475
    38  H    6.243363   6.466504   7.441045   7.405176   6.396880
    39  H    5.397709   5.970303   8.057502   8.231916   7.193712
    40  H    7.027003   7.526540   9.097111   9.146554   8.139013
    41  H    5.923441   6.526495   9.806634   9.653116   8.380993
    42  H    6.687234   6.970503   9.305667   8.960185   7.709283
    43  H    3.786717   3.776317   6.042178   5.943027   4.698650
    44  H    5.529514   5.774050   9.888934   9.370329   7.911614
    45  H    4.362848   4.155496   8.906540   8.257233   6.754965
    46  O    4.253763   2.951645   6.271156   5.610578   4.426628
    47  H    4.361193   3.126587   6.952118   6.377746   5.288788
    48  H    5.152121   3.830246   5.981895   5.138520   4.036683
    49  Co   3.011124   1.964588   6.050010   5.560188   4.156663
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206418   0.000000
    13  C    2.215311   1.365995   0.000000
    14  N    1.407943   2.211393   1.348703   0.000000
    15  C    6.968159   6.473850   5.774254   6.091167   0.000000
    16  C    7.044521   6.596220   5.644169   5.935369   1.542057
    17  C    5.897615   5.707317   4.586670   4.696836   2.552709
    18  C    4.585895   4.670631   3.565330   3.462569   3.097418
    19  N    6.288322   6.213752   4.939372   4.958793   3.876960
    20  C    5.409880   5.648983   4.302154   4.070231   4.795098
    21  N    4.220499   4.648221   3.363402   2.958255   4.467478
    22  H    7.308408   9.292912   9.062210   7.875280  10.140227
    23  H    5.577526   7.543040   7.381764   6.227519   8.970805
    24  H    6.608558   8.400548   8.078010   6.984202   8.464569
    25  H    6.429902   8.571614   8.114070   6.794689   9.961198
    26  H    7.344254   9.341126   8.757703   7.497365   9.530722
    27  H    3.770123   5.898159   5.358132   4.012497   8.294065
    28  H    6.740190   8.351156   7.541470   6.463368   7.159415
    29  H    5.606188   6.776882   5.718333   4.853146   5.305278
    30  H    3.071247   4.104690   4.844618   4.376798   8.385519
    31  H    4.286874   4.550919   5.637718   5.537892   9.214894
    32  H    3.552439   3.641131   4.569412   4.548430   7.467286
    33  H    2.984996   3.266240   4.300878   4.204027   9.235432
    34  H    3.477004   2.668374   3.994005   4.384159   8.430415
    35  H    1.077933   3.262372   3.239238   2.183079   7.542336
    36  H    3.188391   1.015095   2.121353   3.186414   6.696829
    37  H    3.263504   2.168758   1.077661   2.167310   5.347338
    38  H    6.334517   5.617107   5.068294   5.540279   1.097093
    39  H    6.839652   6.666254   5.978498   6.073362   1.097072
    40  H    7.991411   7.371274   6.746187   7.141482   1.094316
    41  H    7.897033   7.612779   6.606115   6.775083   2.170953
    42  H    7.461635   6.718453   5.799340   6.300330   2.169233
    43  H    4.150324   4.264260   3.396042   3.280715   2.991856
    44  H    7.254224   7.082443   5.809642   5.900379   4.323850
    45  H    5.836143   6.190502   4.825524   4.509125   5.846084
    46  O    3.188701   4.777418   3.977316   2.830033   8.108619
    47  H    4.026145   5.731030   4.953285   3.779311   8.822356
    48  H    2.984261   4.408466   3.785777   2.805323   8.541363
    49  Co   2.947722   4.161658   3.051753   1.973422   6.096728
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506584   0.000000
    18  C    2.653859   1.388271   0.000000
    19  N    2.550792   1.404630   2.212725   0.000000
    20  C    3.696043   2.262680   2.218462   1.363271   0.000000
    21  N    3.770217   2.281804   1.409465   2.212712   1.350112
    22  H   10.515033   9.623195   8.489258  10.079553   9.342001
    23  H    9.360272   8.412945   7.175205   8.925359   8.152095
    24  H    8.902956   8.124015   7.059244   8.698213   8.117407
    25  H    9.980315   8.829657   7.695838   8.961293   7.995158
    26  H    9.571826   8.569915   7.601707   8.745568   7.965734
    27  H    8.168481   6.852699   5.601050   6.919678   5.804289
    28  H    7.113481   6.234418   5.486600   6.463565   5.937881
    29  H    4.912172   3.826502   3.179686   3.915746   3.404551
    30  H    8.953953   8.101772   6.772881   8.820613   8.122773
    31  H    9.900230   9.193017   7.948259   9.987332   9.389194
    32  H    8.220390   7.610888   6.415743   8.519398   8.064622
    33  H    9.544852   8.582744   7.337690   9.070334   8.268110
    34  H    8.876857   8.134007   7.021263   8.787046   8.216725
    35  H    7.641350   6.452010   5.088743   6.808704   5.845840
    36  H    6.881792   6.156427   5.266376   6.711854   6.288121
    37  H    5.030868   4.026570   3.277581   4.284359   3.808529
    38  H    2.197101   2.845005   3.058217   4.199992   4.943960
    39  H    2.196929   2.842137   3.091898   4.169193   4.926693
    40  H    2.171599   3.484779   4.175812   4.703084   5.747192
    41  H    1.099799   2.135749   3.355523   2.811022   4.048862
    42  H    1.100040   2.134679   3.318174   2.852820   4.064780
    43  H    3.098168   2.226641   1.077104   3.269976   3.240331
    44  H    2.830073   2.155495   3.195560   1.015161   2.117438
    45  H    4.667829   3.297428   3.268957   2.162891   1.079054
    46  O    7.633442   6.166193   5.061300   5.881591   4.578369
    47  H    8.306832   6.823734   5.761082   6.448294   5.113137
    48  H    8.101482   6.662915   5.553325   6.408402   5.137000
    49  Co   5.640786   4.194286   3.043145   4.101736   2.932963
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.307124   0.000000
    23  H    7.003539   1.773321   0.000000
    24  H    7.071058   1.770753   1.778092   0.000000
    25  H    7.121234   2.500755   2.532795   3.099350   0.000000
    26  H    7.195207   2.502766   3.100443   2.561172   1.756074
    27  H    4.828790   4.635053   3.394563   4.366415   2.906294
    28  H    5.292788   4.398145   4.209612   3.208722   3.802755
    29  H    2.887301   6.412666   5.592543   5.092423   5.396469
    30  H    6.809326   6.631944   4.936701   6.205869   6.711459
    31  H    8.108780   8.182528   6.559671   7.790586   8.427590
    32  H    6.772160   7.772316   6.090253   7.017631   8.021519
    33  H    7.128619   8.682193   6.968359   8.347706   8.184441
    34  H    7.099725   9.582584   7.829343   8.972907   9.285451
    35  H    4.634847   6.384673   4.670561   5.853921   5.474613
    36  H    5.381499  10.189259   8.431506   9.269596   9.558440
    37  H    3.135402   9.843614   8.212528   8.761888   8.833927
    38  H    4.433496  10.123950   8.818613   8.503448   9.965385
    39  H    4.445246   9.239542   8.165854   7.528861   9.199898
    40  H    5.526012  10.990558   9.878197   9.279254  10.933996
    41  H    4.322832  10.746059   9.737110   9.108913  10.212980
    42  H    4.304397  11.498559  10.276162   9.912607  10.891642
    43  H    2.180716   7.967018   6.584165   6.499651   7.438317
    44  H    3.187058  10.955485   9.862972   9.568276   9.791842
    45  H    2.172571   9.698577   8.568009   8.607929   8.111238
    46  O    3.894863   7.346077   6.001104   6.906579   5.491322
    47  H    4.544451   7.137085   5.962950   6.873020   5.056420
    48  H    4.451382   7.928853   6.501577   7.561477   6.151757
    49  Co   1.954066   7.248323   5.849567   6.337304   5.796195
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.987608   0.000000
    28  H    2.669943   4.218240   0.000000
    29  H    4.887976   4.247630   2.563905   0.000000
    30  H    7.699386   5.048332   7.707526   7.421618   0.000000
    31  H    9.424660   6.777118   9.405353   9.009808   1.770405
    32  H    8.758378   6.237575   8.297955   7.695968   1.779749
    33  H    9.387020   5.942770   9.304888   8.512701   2.536728
    34  H   10.273770   6.976580   9.804898   8.759584   3.101768
    35  H    6.513058   2.923241   6.237691   5.484481   2.804492
    36  H   10.312455   6.908510   9.265687   7.630969   4.650221
    37  H    9.353196   6.087734   7.896252   5.814248   5.882277
    38  H    9.709485   8.117361   7.508345   5.654968   7.661789
    39  H    8.664145   7.778055   6.293133   4.700199   8.053920
    40  H   10.420629   9.359126   8.007911   6.258187   9.266287
    41  H    9.635737   8.617970   7.061619   4.955290   9.798609
    42  H   10.567265   8.913831   8.144193   5.852151   9.475157
    43  H    7.380004   5.418755   5.394556   3.442141   5.960676
    44  H    9.505115   7.818080   7.165128   4.656783   9.825066
    45  H    8.154940   5.921638   6.292674   3.875796   8.685537
    46  O    6.457973   2.715776   6.020811   4.845802   5.773463
    47  H    6.087581   2.575356   5.925573   5.039204   6.350227
    48  H    7.252029   3.356005   6.921992   5.725616   5.581007
    49  Co   6.288300   3.147325   5.066292   3.305428   5.666339
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772895   0.000000
    33  H    2.494629   3.095758   0.000000
    34  H    2.502284   2.552407   1.757318   0.000000
    35  H    4.304098   3.773612   3.191289   4.065365   0.000000
    36  H    4.735940   3.892522   3.587714   2.541642   4.219392
    37  H    6.609883   5.459867   5.294820   4.828300   4.249092
    38  H    8.356185   6.617814   8.395578   7.476147   6.996005
    39  H    9.003072   7.251960   9.175737   8.500067   7.273322
    40  H    9.993503   8.232089  10.139088   9.224855   8.581793
    41  H   10.826602   9.138800  10.499225   9.902316   8.410857
    42  H   10.294344   8.643323   9.825974   9.043130   8.167285
    43  H    7.100281   5.500145   6.758024   6.369776   4.633443
    44  H   10.965209   9.491845  10.004643   9.686892   7.788567
    45  H    9.986822   8.779665   8.659150   8.756273   6.208281
    46  O    7.206308   6.655233   5.542497   6.447732   2.981511
    47  H    7.844873   7.387119   6.219025   7.265060   3.631105
    48  H    6.856736   6.470175   4.949487   5.923044   2.896521
    49  Co   7.113645   6.091685   5.883673   6.294755   3.085673
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.567270   0.000000
    38  H    5.751152   4.679623   0.000000
    39  H    7.007986   5.720466   1.782598   0.000000
    40  H    7.498002   6.275435   1.766884   1.768339   0.000000
    41  H    7.944761   6.005783   3.093588   2.538669   2.485865
    42  H    6.870202   5.031763   2.532996   3.092481   2.486483
    43  H    4.858455   3.353354   2.734059   2.813199   4.075732
    44  H    7.517727   5.062245   4.763599   4.716514   4.979347
    45  H    6.852196   4.346525   6.006400   5.980122   6.769277
    46  O    5.728485   4.497339   7.830138   7.937270   9.199405
    47  H    6.686128   5.455563   8.619024   8.585316   9.913418
    48  H    5.302939   4.369136   8.154298   8.448763   9.622201
    49  Co   5.099850   3.371680   5.888002   5.924556   7.187937
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759480   0.000000
    43  H    3.873089   3.809595   0.000000
    44  H    2.826149   2.902707   4.228999   0.000000
    45  H    4.919302   4.946602   4.252457   2.555918   0.000000
    46  O    8.207397   8.097900   5.227305   6.687224   4.418352
    47  H    8.793590   8.818922   5.962228   7.204501   4.824376
    48  H    8.761533   8.474316   5.666154   7.205884   4.979606
    49  Co   6.221542   6.179950   3.263335   5.012614   3.178331
                   46         47         48         49
    46  O    0.000000
    47  H    0.978408   0.000000
    48  H    0.978009   1.624467   0.000000
    49  Co   2.033950   2.740075   2.665270   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.726983   -2.102835    2.085552
      2          6           0       -4.388086   -2.779225    0.726901
      3          6           0       -2.995008   -2.464074    0.256955
      4          6           0       -2.494653   -1.420242   -0.500119
      5          7           0       -1.862414   -3.212779    0.619169
      6          6           0       -0.742301   -2.629246    0.106465
      7          7           0       -1.091630   -1.525016   -0.586449
      8          6           0       -2.082825    4.374292    2.093924
      9          6           0       -1.355666    4.815333    0.794218
     10          6           0       -0.553812    3.700856    0.173134
     11          6           0       -0.932442    2.448990   -0.283593
     12          7           0        0.835373    3.743016   -0.021665
     13          6           0        1.260926    2.567122   -0.571320
     14          7           0        0.201537    1.749338   -0.738436
     15          6           0        4.260573   -0.857627    2.980472
     16          6           0        4.687680   -1.363769    1.587870
     17          6           0        3.623448   -1.205945    0.533214
     18          6           0        2.357707   -0.635844    0.546563
     19          7           0        3.795160   -1.667324   -0.782320
     20          6           0        2.683202   -1.381379   -1.517366
     21          7           0        1.781316   -0.751773   -0.734423
     22          1           0       -5.750203   -2.357403    2.381100
     23          1           0       -4.656381   -1.011537    2.011145
     24          1           0       -4.054506   -2.438523    2.884683
     25          1           0       -5.101226   -2.439964   -0.032567
     26          1           0       -4.518360   -3.866389    0.809679
     27          1           0       -3.040599   -0.605531   -0.946467
     28          1           0       -1.880581   -4.063285    1.172929
     29          1           0        0.258852   -3.004323    0.237498
     30          1           0       -2.786957    3.556163    1.899868
     31          1           0       -2.653394    5.215496    2.502453
     32          1           0       -1.370243    4.045399    2.859595
     33          1           0       -2.099530    5.173464    0.070449
     34          1           0       -0.698170    5.668659    1.008074
     35          1           0       -1.914825    2.005567   -0.268130
     36          1           0        1.428798    4.536332    0.199505
     37          1           0        2.284664    2.341742   -0.821350
     38          1           0        4.024360    0.213636    2.965931
     39          1           0        3.387939   -1.404519    3.358607
     40          1           0        5.077459   -1.004220    3.693728
     41          1           0        4.971165   -2.424211    1.656119
     42          1           0        5.591128   -0.824074    1.267560
     43          1           0        1.840681   -0.162411    1.364303
     44          1           0        4.623766   -2.136794   -1.133832
     45          1           0        2.563710   -1.632082   -2.560068
     46          8           0       -1.319053    0.467717   -2.751974
     47          1           0       -1.960714   -0.096675   -3.228434
     48          1           0       -1.356438    1.400028   -3.045063
     49         27           0        0.041336   -0.117517   -1.357773
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1953051      0.1730972      0.1212916
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2181.3901707351 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13206 LenP2D=   52181.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999524    0.000425   -0.003634    0.030649 Ang=   3.54 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.2716 S= 0.7335
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -9.02D-03 DF= -1.44D-06 DXR=  4.72D-02 DFR=  2.24D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  8.16D-03 DF= -2.40D-07 DXR=  2.65D-02 DFR=  7.01D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -4.10D-03 DF= -2.98D-08 DXR=  1.39D-02 DFR=  1.92D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.75D-05 Max=4.40D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.90D-05 Max=1.05D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.92D-05 Max=8.55D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.14D-05 Max=7.60D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.14D-05 Max=6.22D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.16D-06 Max=3.23D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.35D-06 Max=4.05D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.14D-06 Max=1.99D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.98D-06 Max=2.05D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.88D-06 Max=1.51D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.56D-06 Max=1.66D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.27D-06 Max=1.56D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.52D-06 Max=5.38D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.93D-07 Max=3.10D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.81D-07 Max=3.05D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.69D-07 Max=2.62D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.07D-07 Max=1.15D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.55D-07 Max=9.86D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.73D-07 Max=1.03D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.80D-07 Max=1.29D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.13D-07 Max=6.19D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.59D-08 Max=2.60D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.11D-08 Max=2.01D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.98D-08 Max=5.89D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.52D-08 Max=4.55D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=8.75D-09 Max=3.61D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.47D-09 Max=3.29D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=3.64D-09 Max=1.71D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.70D-06 Max=3.28D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.44D-06 Max=2.86D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.00D-06 Max=3.97D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.31D-06 Max=1.05D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.41D-06 Max=1.69D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.11D-06 Max=8.66D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.68D-06 Max=6.04D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.18D-06 Max=4.03D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.09D-07 Max=4.77D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=8.02D-07 Max=3.75D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=7.09D-07 Max=2.78D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.83D-07 Max=1.65D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.06D-07 Max=1.30D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.95D-07 Max=9.05D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.48D-07 Max=9.34D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.10D-07 Max=5.88D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=9.47D-08 Max=3.05D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=7.84D-08 Max=4.45D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=5.60D-08 Max=2.25D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=4.48D-08 Max=2.02D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.09D-08 Max=1.07D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.33D-08 Max=5.84D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=9.03D-09 Max=4.05D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.25D-09 Max=2.82D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.68D-09 Max=2.65D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.70D-09 Max=1.09D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.19D-09 Max=1.08D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.39D-09 Max=1.09D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.08D-09 Max=8.71D-08 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=4.54D-10 Max=1.88D-08 NDo=     1
 Linear equations converged to 6.257D-09 6.257D-08 after    29 iterations.
     Minimum is close to point  2 DX=  1.08D-02 DF= -1.78D-10 DXR=  1.07D-02 DFR=  1.15D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.53D-07 Max=1.76D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.79D-07 Max=9.65D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.01D-07 Max=4.97D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.83D-08 Max=2.40D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.50D-08 Max=3.74D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=4.49D-08 Max=2.19D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.01D-08 Max=2.95D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.50D-08 Max=1.86D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.41D-08 Max=5.18D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.27D-08 Max=3.71D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.11D-08 Max=4.19D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=7.34D-09 Max=3.35D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=5.37D-09 Max=1.89D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.06D-09 Max=1.33D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.88D-09 Max=7.98D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.24D-09 Max=6.05D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.57D-10 Max=4.43D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=7.16D-10 Max=4.70D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.39D-10 Max=2.69D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.52D-10 Max=9.90D-09 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.41D-10 Max=8.28D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.61D-10 Max=7.59D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.31D-10 Max=8.74D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=9.25D-11 Max=6.37D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.83D-11 Max=3.91D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     0 RMS=2.83D-11 Max=8.77D-10 NDo=     1
 Linear equations converged to 1.063D-10 1.063D-09 after    25 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53539721     a.u. after   12 cycles
            Convg  =    0.4864D-07                   111 Fock formations.
              S**2 =  1.2110                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.2110 S= 0.7087
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.2110,   after     0.7527
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13206 LenP2D=   52181.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000177338    0.000324227    0.000274462
      3        6           0.000817773   -0.000770598    0.000201024
      4        6          -0.000415219    0.001175421   -0.000322410
      5        7          -0.000389790    0.000230603    0.000277415
      6        6          -0.000219806    0.000172317   -0.001130408
      7        7           0.000520033   -0.001322987    0.000516189
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000153191   -0.000179286    0.000384335
     10        6           0.000720611    0.000043055    0.000027414
     11        6          -0.000622271   -0.000294269    0.000967323
     12        7          -0.000882061    0.000512537   -0.000906272
     13        6          -0.000339109   -0.001076161    0.001074594
     14        7           0.001668136    0.001231256   -0.001529222
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000110394    0.000010739   -0.000288048
     17        6          -0.000161257    0.000053483    0.000263800
     18        6          -0.000064636   -0.000262517   -0.000778842
     19        7           0.000396150    0.000426775   -0.000150626
     20        6          -0.000752890   -0.000710356   -0.000216171
     21        7           0.000444412    0.000013076    0.001411375
     22        1          -0.000051744   -0.000006938   -0.000008228
     23        1          -0.000011936    0.000117990    0.000025143
     24        1          -0.000060023    0.000073749   -0.000076360
     25        1           0.000016186   -0.000028607   -0.000146135
     26        1           0.000020210    0.000042445    0.000135295
     27        1          -0.000101949   -0.000372539   -0.000061557
     28        1           0.000014100    0.000074825   -0.000124340
     29        1          -0.000066855   -0.000060650    0.000068967
     30        1           0.000169397    0.000060848   -0.000095418
     31        1           0.000090838   -0.000234326   -0.000120846
     32        1          -0.000167294   -0.000063510   -0.000197139
     33        1           0.000412779    0.000109999    0.000056358
     34        1          -0.000111588   -0.000434107    0.000320842
     35        1           0.000034611    0.000152839   -0.000495273
     36        1          -0.000057079   -0.000089051   -0.000114035
     37        1          -0.000100969    0.000209344    0.000092421
     38        1          -0.000050521    0.000015764   -0.000025332
     39        1           0.000078693    0.000077943   -0.000050965
     40        1           0.000012231   -0.000012322    0.000004555
     41        1          -0.000088688   -0.000018551    0.000107751
     42        1          -0.000011989   -0.000067460   -0.000025675
     43        1           0.000032562   -0.000268082    0.000087925
     44        1           0.000021320    0.000079373    0.000067395
     45        1           0.000058466   -0.000039448    0.000014069
     46        8           0.000353605   -0.000792394    0.003129613
     47        1           0.002017458    0.000274354   -0.000132798
     48        1           0.000236617   -0.000659152   -0.000089366
     49       27          -0.003152814    0.001994871   -0.002393630
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003152814 RMS     0.000644181

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003921691 RMS     0.000349416
 Search for a local minimum.
 Step number  19 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   18   19
 DE= -1.39D-03 DEPred=-1.26D-03 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 2.91D-01 DXNew= 1.1483D+00 8.7216D-01
 Trust test= 1.10D+00 RLast= 2.91D-01 DXMaxT set to 8.72D-01
 ITU=  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00152   0.00230   0.00230   0.00231   0.00470
     Eigenvalues ---    0.00705   0.00772   0.00860   0.01083   0.01340
     Eigenvalues ---    0.01437   0.01458   0.01463   0.01611   0.01678
     Eigenvalues ---    0.01845   0.01852   0.01865   0.01932   0.01963
     Eigenvalues ---    0.02028   0.02058   0.02138   0.02171   0.02268
     Eigenvalues ---    0.02280   0.02294   0.02462   0.02911   0.03275
     Eigenvalues ---    0.03806   0.04025   0.04064   0.04122   0.05022
     Eigenvalues ---    0.05258   0.05297   0.05347   0.05351   0.05370
     Eigenvalues ---    0.05381   0.05559   0.05567   0.05574   0.05681
     Eigenvalues ---    0.07982   0.09405   0.09445   0.09553   0.10039
     Eigenvalues ---    0.10788   0.11549   0.11818   0.12826   0.12882
     Eigenvalues ---    0.13055   0.13665   0.14590   0.15951   0.15983
     Eigenvalues ---    0.15993   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16008   0.16011   0.16020   0.16051
     Eigenvalues ---    0.16107   0.16119   0.16621   0.21642   0.22257
     Eigenvalues ---    0.22629   0.22753   0.22780   0.23291   0.23462
     Eigenvalues ---    0.23579   0.23979   0.24277   0.24817   0.24890
     Eigenvalues ---    0.25196   0.27392   0.27812   0.28023   0.31791
     Eigenvalues ---    0.32001   0.32157   0.33711   0.33717   0.33763
     Eigenvalues ---    0.33810   0.33843   0.34001   0.34012   0.34022
     Eigenvalues ---    0.34080   0.34094   0.34162   0.34237   0.34255
     Eigenvalues ---    0.34396   0.35523   0.35988   0.36195   0.36219
     Eigenvalues ---    0.36318   0.36366   0.36431   0.39300   0.39992
     Eigenvalues ---    0.40583   0.42724   0.43004   0.43061   0.45295
     Eigenvalues ---    0.45420   0.45466   0.45554   0.45571   0.45724
     Eigenvalues ---    0.47251   0.49444   0.49628   0.50005   0.51197
     Eigenvalues ---    0.54288   0.54842   0.550201000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.95270623D-04 EMin= 1.51967982D-03
 Quartic linear search produced a step of  0.17455.
 Iteration  1 RMS(Cart)=  0.05543432 RMS(Int)=  0.00122950
 Iteration  2 RMS(Cart)=  0.00202344 RMS(Int)=  0.00008506
 New curvilinear step failed, DQL= 1.87D-05 SP=-3.11D-01.
 ITry= 1 IFail=1 DXMaxC= 2.72D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05119084 RMS(Int)=  0.00104433
 Iteration  2 RMS(Cart)=  0.00171584 RMS(Int)=  0.00007482
 New curvilinear step failed, DQL= 1.34D-05 SP=-3.21D-01.
 ITry= 2 IFail=1 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04694455 RMS(Int)=  0.00087415
 Iteration  2 RMS(Cart)=  0.00143378 RMS(Int)=  0.00006546
 New curvilinear step failed, DQL= 9.37D-06 SP=-3.30D-01.
 ITry= 3 IFail=1 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04269695 RMS(Int)=  0.00071904
 Iteration  2 RMS(Cart)=  0.00117726 RMS(Int)=  0.00005698
 New curvilinear step failed, DQL= 6.33D-06 SP=-3.36D-01.
 ITry= 4 IFail=1 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03844998 RMS(Int)=  0.00057907
 Iteration  2 RMS(Cart)=  0.00094625 RMS(Int)=  0.00004939
 New curvilinear step failed, DQL= 4.10D-06 SP=-3.43D-01.
 ITry= 5 IFail=1 DXMaxC= 1.86D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03420632 RMS(Int)=  0.00045431
 Iteration  2 RMS(Cart)=  0.00074074 RMS(Int)=  0.00004269
 New curvilinear step failed, DQL= 2.53D-06 SP=-3.48D-01.
 ITry= 6 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02996985 RMS(Int)=  0.00034482
 Iteration  2 RMS(Cart)=  0.00056070 RMS(Int)=  0.00003686
 New curvilinear step failed, DQL= 1.46D-06 SP=-3.50D-01.
 ITry= 7 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02574669 RMS(Int)=  0.00025071
 Iteration  2 RMS(Cart)=  0.00040616 RMS(Int)=  0.00003190
 New curvilinear step failed, DQL= 7.75D-07 SP=-3.52D-01.
 ITry= 8 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02154631 RMS(Int)=  0.00017208
 Iteration  2 RMS(Cart)=  0.00027712 RMS(Int)=  0.00002780
 New curvilinear step failed, DQL= 3.67D-07 SP=-3.49D-01.
 ITry= 9 IFail=1 DXMaxC= 9.98D-02 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01738616 RMS(Int)=  0.00010917
 Iteration  2 RMS(Cart)=  0.00017357 RMS(Int)=  0.00002453
 New curvilinear step failed, DQL= 1.47D-07 SP=-3.46D-01.
 ITry=10 IFail=1 DXMaxC= 8.04D-02 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01112138 RMS(Int)=  0.01265908 XScale=  5.00063625
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01112194 RMS(Int)=  0.00949930 XScale=  2.50044468
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01112560 RMS(Int)=  0.00634859 XScale=  1.66691077
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01113869 RMS(Int)=  0.00321995 XScale=  1.24998281
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01118977 RMS(Int)=  0.00045230 XScale=  0.99935322
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00073065 RMS(Int)=  0.00008486 XScale=  0.99877472
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00014613 RMS(Int)=  0.00036509 XScale=  0.99930076
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00014621 RMS(Int)=  0.00027893 XScale=  0.99927752
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00014636 RMS(Int)=  0.00019540 XScale=  0.99930384
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00014666 RMS(Int)=  0.00012029 XScale=  0.99942059
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00014770 RMS(Int)=  0.00008186 XScale=  0.99975058
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00001421 RMS(Int)=  0.00008169 XScale=  0.99999573
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000491 RMS(Int)=  0.00000689 XScale=  5.06062217
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00013   0.00000   0.00000   0.00003  -6.39522
    Y1       -5.00424   0.00025   0.00000   0.00000  -0.00005  -5.00429
    Z1        5.81252   0.00011   0.00000   0.00000   0.00000   5.81252
    X8       -3.86639   0.00033   0.00000   0.00000  -0.00006  -3.86645
    Y8        7.95289  -0.00057   0.00000   0.00000   0.00010   7.95299
    Z8        5.10348   0.00010   0.00000   0.00000   0.00000   5.10348
   X15        9.87684   0.00014   0.00000   0.00000   0.00003   9.87688
   Y15        0.52827   0.00003   0.00000   0.00000  -0.00005   0.52822
   Z15        4.60240  -0.00017   0.00000   0.00000   0.00000   4.60240
    R1        2.93868  -0.00018   0.00005  -0.00052  -0.00044   2.93824
    R2        2.06934   0.00004  -0.00004   0.00005   0.00001   2.06935
    R3        2.07134   0.00012   0.00000   0.00013   0.00013   2.07147
    R4        2.07313  -0.00011   0.00001  -0.00021  -0.00020   2.07293
    R5        2.84141   0.00005   0.00011   0.00065   0.00075   2.84216
    R6        2.07048   0.00007   0.00001   0.00022   0.00023   2.07071
    R7        2.07504  -0.00003  -0.00004  -0.00005  -0.00009   2.07496
    R8        2.61377   0.00033  -0.00037   0.00062   0.00017   2.61395
    R9        2.65540  -0.00043  -0.00019  -0.00101  -0.00117   2.65424
   R10        2.66371   0.00010  -0.00002   0.00083   0.00077   2.66449
   R11        2.03621  -0.00015  -0.00073  -0.00047  -0.00120   2.03501
   R12        2.57588   0.00007   0.00006   0.00007   0.00019   2.57607
   R13        1.91818  -0.00012  -0.00021  -0.00021  -0.00042   1.91776
   R14        2.55042  -0.00067  -0.00032  -0.00099  -0.00132   2.54910
   R15        2.03544  -0.00006  -0.00019  -0.00017  -0.00036   2.03507
   R16        3.71253   0.00025   0.00103   0.00111   0.00210   3.71464
   R17        2.93517  -0.00051  -0.00390  -0.00149  -0.00537   2.92980
   R18        2.07250  -0.00013  -0.00381  -0.00007  -0.00388   2.06862
   R19        2.07015  -0.00027  -0.00021  -0.00051  -0.00072   2.06943
   R20        2.07198  -0.00024  -0.00378  -0.00004  -0.00382   2.06816
   R21        2.84765  -0.00011  -0.00016  -0.00007  -0.00036   2.84729
   R22        2.07477  -0.00035  -0.00374  -0.00022  -0.00397   2.07080
   R23        2.07543  -0.00040  -0.00384  -0.00061  -0.00445   2.07098
   R24        2.61789  -0.00004  -0.00045  -0.00015  -0.00072   2.61717
   R25        2.65206  -0.00058  -0.00001  -0.00100  -0.00102   2.65104
   R26        2.66063   0.00045  -0.00050   0.00098   0.00038   2.66100
   R27        2.03700  -0.00020  -0.00019  -0.00050  -0.00069   2.03631
   R28        2.58136   0.00004  -0.00024  -0.00024  -0.00048   2.58088
   R29        1.91825  -0.00012  -0.00020  -0.00016  -0.00036   1.91789
   R30        2.54868  -0.00081  -0.00028  -0.00073  -0.00100   2.54768
   R31        2.03648  -0.00014  -0.00020  -0.00029  -0.00048   2.03600
   R32        3.72923   0.00027  -0.00202  -0.00051  -0.00265   3.72658
   R33        2.91407   0.00013  -0.00015   0.00049   0.00036   2.91442
   R34        2.07321   0.00003  -0.00002   0.00005   0.00003   2.07324
   R35        2.07317  -0.00012   0.00001  -0.00023  -0.00022   2.07295
   R36        2.06796   0.00001  -0.00006  -0.00003  -0.00009   2.06787
   R37        2.84703  -0.00014   0.00010  -0.00032  -0.00025   2.84678
   R38        2.07832  -0.00002  -0.00001  -0.00006  -0.00007   2.07825
   R39        2.07877  -0.00004   0.00001  -0.00010  -0.00009   2.07868
   R40        2.62345  -0.00026   0.00008  -0.00039  -0.00039   2.62306
   R41        2.65437   0.00001   0.00004  -0.00002   0.00005   2.65441
   R42        2.66350  -0.00068   0.00017  -0.00115  -0.00103   2.66247
   R43        2.03543  -0.00004  -0.00002  -0.00010  -0.00012   2.03531
   R44        2.57621   0.00032  -0.00018   0.00045   0.00031   2.57652
   R45        1.91838  -0.00004  -0.00002  -0.00005  -0.00007   1.91831
   R46        2.55134   0.00008   0.00003   0.00025   0.00028   2.55162
   R47        2.03912  -0.00002   0.00000   0.00002   0.00002   2.03914
   R48        3.69265   0.00008  -0.00168  -0.00527  -0.00700   3.68565
   R49        1.84892  -0.00137  -0.00570  -0.00187  -0.00757   1.84135
   R50        1.84817  -0.00065  -0.00019  -0.00187  -0.00206   1.84611
   R51        3.84361  -0.00392   0.00010  -0.02853  -0.02843   3.81518
    A1        1.91593  -0.00003   0.00005  -0.00029  -0.00025   1.91568
    A2        1.93874   0.00004  -0.00006   0.00029   0.00023   1.93898
    A3        1.94953   0.00001   0.00000  -0.00030  -0.00031   1.94922
    A4        1.88595  -0.00001   0.00005  -0.00010  -0.00005   1.88589
    A5        1.88078   0.00003  -0.00002   0.00056   0.00054   1.88132
    A6        1.89085  -0.00004  -0.00001  -0.00014  -0.00015   1.89070
    A7        1.96471   0.00007   0.00043   0.00092   0.00132   1.96604
    A8        1.90613   0.00005  -0.00034   0.00026  -0.00010   1.90602
    A9        1.91656  -0.00008   0.00021  -0.00093  -0.00069   1.91587
   A10        1.89810  -0.00010  -0.00029   0.00041   0.00013   1.89823
   A11        1.91877   0.00003   0.00002  -0.00049  -0.00047   1.91830
   A12        1.85626   0.00003  -0.00006  -0.00021  -0.00028   1.85598
   A13        2.29750  -0.00046  -0.00016  -0.00141  -0.00169   2.29581
   A14        2.15859   0.00034   0.00052   0.00091   0.00157   2.16015
   A15        1.82515   0.00012  -0.00033   0.00051   0.00016   1.82532
   A16        1.91505  -0.00042   0.00057  -0.00121  -0.00061   1.91444
   A17        2.23199  -0.00004  -0.00077  -0.00122  -0.00202   2.22997
   A18        2.13548   0.00045   0.00013   0.00235   0.00245   2.13793
   A19        1.91483   0.00001   0.00002   0.00026   0.00026   1.91509
   A20        2.18052   0.00004  -0.00014   0.00023   0.00010   2.18062
   A21        2.18781  -0.00006   0.00012  -0.00055  -0.00042   2.18738
   A22        1.90781  -0.00001   0.00025  -0.00026  -0.00008   1.90773
   A23        2.17604  -0.00009   0.00002  -0.00039  -0.00035   2.17569
   A24        2.19932   0.00010  -0.00026   0.00068   0.00044   2.19976
   A25        1.86189   0.00029  -0.00049   0.00072   0.00024   1.86213
   A26        2.14695  -0.00042  -0.00002  -0.00072  -0.00099   2.14596
   A27        2.26331   0.00012   0.00023   0.00118   0.00162   2.26493
   A28        1.94372  -0.00020  -0.00046  -0.00102  -0.00148   1.94223
   A29        1.91542   0.00013   0.00133   0.00089   0.00222   1.91765
   A30        1.94470  -0.00003  -0.00069  -0.00025  -0.00094   1.94376
   A31        1.88012   0.00004  -0.00030  -0.00037  -0.00067   1.87945
   A32        1.89342   0.00002   0.00005  -0.00018  -0.00013   1.89329
   A33        1.88432   0.00004   0.00009   0.00097   0.00106   1.88538
   A34        1.96492   0.00033   0.00089   0.00044   0.00105   1.96597
   A35        1.90398  -0.00014  -0.00072  -0.00119  -0.00183   1.90215
   A36        1.91554  -0.00014  -0.00053   0.00000  -0.00046   1.91508
   A37        1.90717  -0.00015   0.00023  -0.00017   0.00015   1.90732
   A38        1.91381   0.00000   0.00023   0.00084   0.00116   1.91497
   A39        1.85514   0.00007  -0.00017   0.00004  -0.00017   1.85497
   A40        2.28999  -0.00010  -0.00049   0.00013  -0.00053   2.28946
   A41        2.16725   0.00005   0.00061  -0.00029   0.00046   2.16772
   A42        1.82547   0.00005  -0.00013   0.00045   0.00031   1.82578
   A43        1.91286  -0.00019   0.00010  -0.00060  -0.00051   1.91235
   A44        2.23457   0.00024  -0.00012   0.00078   0.00067   2.23524
   A45        2.13440  -0.00004  -0.00002  -0.00028  -0.00030   2.13410
   A46        1.91598   0.00004   0.00007   0.00002  -0.00003   1.91595
   A47        2.17963   0.00002  -0.00009   0.00043   0.00035   2.17998
   A48        2.18745  -0.00006  -0.00001  -0.00020  -0.00019   2.18725
   A49        1.90405   0.00015  -0.00019   0.00030   0.00003   1.90407
   A50        2.17649  -0.00029   0.00028  -0.00094  -0.00064   2.17585
   A51        2.20263   0.00014  -0.00009   0.00069   0.00062   2.20325
   A52        1.86638  -0.00005   0.00015  -0.00010   0.00005   1.86643
   A53        2.10145  -0.00067   0.00014  -0.00232  -0.00244   2.09902
   A54        2.31347   0.00071  -0.00052   0.00187   0.00145   2.31492
   A55        1.94783  -0.00004   0.00001  -0.00006  -0.00005   1.94778
   A56        1.94761   0.00001   0.00008   0.00002   0.00010   1.94771
   A57        1.91547   0.00000  -0.00001  -0.00003  -0.00004   1.91543
   A58        1.89660   0.00000  -0.00010  -0.00001  -0.00011   1.89649
   A59        1.87566   0.00003   0.00005   0.00022   0.00027   1.87594
   A60        1.87794   0.00000  -0.00003  -0.00013  -0.00016   1.87778
   A61        1.98466  -0.00019   0.00064  -0.00056  -0.00002   1.98465
   A62        1.90904   0.00001   0.00006   0.00027   0.00039   1.90943
   A63        1.90647   0.00007  -0.00023  -0.00026  -0.00049   1.90598
   A64        1.90342   0.00008  -0.00009   0.00048   0.00042   1.90384
   A65        1.90172   0.00005  -0.00039  -0.00045  -0.00080   1.90092
   A66        1.85400   0.00000  -0.00005   0.00060   0.00054   1.85454
   A67        2.31901  -0.00010   0.00067  -0.00025   0.00029   2.31930
   A68        2.13514   0.00009  -0.00078   0.00026  -0.00040   2.13475
   A69        1.82901   0.00001   0.00011  -0.00005   0.00004   1.82905
   A70        1.90745   0.00019  -0.00020   0.00024   0.00006   1.90751
   A71        2.24650  -0.00017   0.00025  -0.00067  -0.00043   2.24607
   A72        2.12922  -0.00002  -0.00004   0.00043   0.00038   2.12960
   A73        1.91386  -0.00014   0.00001   0.00002  -0.00001   1.91385
   A74        2.18460  -0.00001   0.00001  -0.00022  -0.00020   2.18440
   A75        2.18470   0.00015  -0.00002   0.00025   0.00023   2.18494
   A76        1.90710  -0.00020   0.00002  -0.00057  -0.00063   1.90647
   A77        2.16833   0.00004   0.00005   0.00008   0.00014   2.16847
   A78        2.20775   0.00016  -0.00007   0.00054   0.00047   2.20822
   A79        1.86735   0.00014   0.00008   0.00041   0.00049   1.86784
   A80        2.24896   0.00044   0.00166   0.00258   0.00402   2.25298
   A81        2.16662  -0.00058  -0.00176  -0.00305  -0.00459   2.16203
   A82        1.95939   0.00047  -0.00043   0.00305   0.00257   1.96197
   A83        2.22240  -0.00117  -0.00327  -0.00362  -0.00693   2.21548
   A84        2.10050   0.00067   0.00366  -0.00007   0.00355   2.10405
   A85        2.21598   0.00064   0.00396   0.01821   0.02178   2.23776
   A86        1.72716   0.00000  -0.00049  -0.00591  -0.00598   1.72117
   A87        1.66046  -0.00058  -0.00738  -0.01335  -0.02059   1.63987
   A88        1.70586  -0.00042  -0.00362  -0.00717  -0.01082   1.69504
   A89        1.56802   0.00026  -0.00100  -0.00485  -0.00525   1.56277
   A90        2.70838   0.00060   0.01233   0.02803   0.04033   2.74871
    D1        3.13618  -0.00003  -0.00024   0.00381   0.00355   3.13973
    D2        1.02608   0.00001   0.00008   0.00250   0.00258   1.02867
    D3       -1.00311   0.00000   0.00023   0.00314   0.00337  -0.99974
    D4        1.05145  -0.00002  -0.00030   0.00394   0.00363   1.05508
    D5       -1.05865   0.00002   0.00002   0.00263   0.00266  -1.05599
    D6       -3.08784   0.00001   0.00017   0.00327   0.00344  -3.08440
    D7       -1.06188   0.00000  -0.00024   0.00412   0.00387  -1.05801
    D8        3.11121   0.00004   0.00008   0.00281   0.00290   3.11411
    D9        1.08202   0.00002   0.00023   0.00345   0.00368   1.08570
   D10       -1.53282   0.00007   0.00156   0.02126   0.02287  -1.50994
   D11        1.53092   0.00004   0.00219   0.02140   0.02364   1.55456
   D12        0.58187   0.00011   0.00121   0.02247   0.02370   0.60557
   D13       -2.63758   0.00009   0.00184   0.02261   0.02446  -2.61312
   D14        2.60772   0.00011   0.00098   0.02218   0.02318   2.63089
   D15       -0.61174   0.00008   0.00161   0.02232   0.02395  -0.58779
   D16        3.06602  -0.00013   0.00145  -0.00003   0.00138   3.06740
   D17       -0.03673  -0.00007   0.00385   0.00247   0.00631  -0.03042
   D18       -0.00864  -0.00013   0.00087  -0.00019   0.00065  -0.00799
   D19       -3.11140  -0.00007   0.00328   0.00231   0.00559  -3.10581
   D20       -3.07349   0.00002  -0.00018  -0.00663  -0.00679  -3.08028
   D21        0.07589   0.00008  -0.00091   0.00033  -0.00057   0.07532
   D22        0.00800  -0.00003   0.00030  -0.00660  -0.00629   0.00171
   D23       -3.12580   0.00003  -0.00043   0.00035  -0.00007  -3.12587
   D24        0.00628   0.00024  -0.00174   0.00687   0.00517   0.01145
   D25       -2.99015   0.00022   0.00020  -0.00098  -0.00073  -2.99087
   D26        3.11159   0.00017  -0.00400   0.00444   0.00043   3.11202
   D27        0.11516   0.00015  -0.00206  -0.00340  -0.00546   0.10970
   D28       -0.00439   0.00018  -0.00141   0.01126   0.00985   0.00546
   D29       -3.14110  -0.00003   0.00010   0.00329   0.00337  -3.13773
   D30        3.12937   0.00012  -0.00068   0.00427   0.00361   3.13298
   D31       -0.00734  -0.00010   0.00084  -0.00370  -0.00287  -0.01021
   D32       -0.00109  -0.00025   0.00191  -0.01098  -0.00910  -0.01019
   D33        2.98223  -0.00029  -0.00024  -0.00265  -0.00297   2.97926
   D34        3.13553  -0.00004   0.00036  -0.00288  -0.00251   3.13302
   D35       -0.16433  -0.00007  -0.00178   0.00545   0.00362  -0.16071
   D36        1.04487  -0.00006  -0.00481  -0.00983  -0.01464   1.03022
   D37        2.90912  -0.00035  -0.00835  -0.01702  -0.02554   2.88359
   D38       -0.59016  -0.00002   0.00127   0.00391   0.00533  -0.58482
   D39       -1.91569  -0.00008  -0.00233  -0.01951  -0.02180  -1.93749
   D40       -0.05144  -0.00037  -0.00587  -0.02670  -0.03269  -0.08413
   D41        2.73247  -0.00005   0.00375  -0.00577  -0.00182   2.73065
   D42       -1.05662   0.00013   0.00011   0.00936   0.00947  -1.04715
   D43        1.06361   0.00007   0.00050   0.00860   0.00908   1.07268
   D44        3.08965  -0.00001  -0.00042   0.00797   0.00758   3.09723
   D45       -3.13691   0.00012  -0.00009   0.00988   0.00979  -3.12712
   D46       -1.01668   0.00005   0.00030   0.00913   0.00940  -1.00728
   D47        1.00936  -0.00002  -0.00062   0.00850   0.00790   1.01727
   D48        1.06013   0.00000  -0.00063   0.00825   0.00762   1.06775
   D49       -3.10283  -0.00007  -0.00024   0.00749   0.00723  -3.09561
   D50       -1.07679  -0.00014  -0.00116   0.00686   0.00573  -1.07106
   D51        1.02324  -0.00030  -0.01051  -0.05878  -0.06931   0.95393
   D52       -2.08001  -0.00044  -0.01000  -0.07067  -0.08063  -2.16065
   D53       -1.09517  -0.00024  -0.01035  -0.05744  -0.06780  -1.16297
   D54        2.08476  -0.00038  -0.00984  -0.06933  -0.07912   2.00565
   D55       -3.12206  -0.00025  -0.01041  -0.05787  -0.06833   3.09279
   D56        0.05788  -0.00039  -0.00990  -0.06976  -0.07965  -0.02178
   D57       -3.10475   0.00007  -0.00081   0.00351   0.00285  -3.10190
   D58       -0.01871   0.00017  -0.00158   0.00155  -0.00001  -0.01871
   D59        0.00406   0.00019  -0.00123   0.01367   0.01253   0.01659
   D60        3.09011   0.00029  -0.00200   0.01170   0.00968   3.09978
   D61        3.11275  -0.00021   0.00172  -0.01244  -0.01084   3.10192
   D62       -0.04552   0.00000  -0.00050   0.00327   0.00273  -0.04279
   D63        0.00097  -0.00032   0.00213  -0.02168  -0.01963  -0.01866
   D64        3.12588  -0.00010  -0.00009  -0.00597  -0.00606   3.11982
   D65       -0.00767   0.00000  -0.00009  -0.00096  -0.00113  -0.00880
   D66        3.07597  -0.00008  -0.00459  -0.00930  -0.01403   3.06194
   D67       -3.09751  -0.00011   0.00063   0.00083   0.00149  -3.09602
   D68       -0.01387  -0.00019  -0.00387  -0.00751  -0.01141  -0.02528
   D69       -0.00585   0.00033  -0.00228   0.02204   0.01978   0.01393
   D70        3.14079   0.00015  -0.00227   0.01324   0.01105  -3.13135
   D71       -3.13067   0.00011  -0.00004   0.00623   0.00614  -3.12453
   D72        0.01597  -0.00006  -0.00004  -0.00256  -0.00259   0.01337
   D73        0.00816  -0.00020   0.00144  -0.01283  -0.01135  -0.00318
   D74       -3.06556  -0.00003   0.00668  -0.00284   0.00400  -3.06156
   D75       -3.13856  -0.00002   0.00143  -0.00387  -0.00245  -3.14102
   D76        0.07089   0.00014   0.00668   0.00612   0.01290   0.08379
   D77       -0.67117  -0.00002  -0.00226  -0.00671  -0.00882  -0.67999
   D78       -2.54558   0.00008  -0.00020   0.00009   0.00007  -2.54551
   D79        1.00984  -0.00051  -0.01178  -0.02567  -0.03741   0.97243
   D80        2.39513  -0.00018  -0.00808  -0.01770  -0.02572   2.36941
   D81        0.52073  -0.00008  -0.00602  -0.01090  -0.01684   0.50389
   D82       -2.20704  -0.00067  -0.01760  -0.03665  -0.05431  -2.26135
   D83       -1.06597   0.00002   0.00052   0.00325   0.00379  -1.06219
   D84        3.08479   0.00004   0.00015   0.00282   0.00297   3.08776
   D85        1.06235   0.00000   0.00029   0.00210   0.00238   1.06473
   D86        1.05980   0.00000   0.00046   0.00321   0.00368   1.06347
   D87       -1.07262   0.00003   0.00008   0.00278   0.00286  -1.06976
   D88       -3.09506  -0.00002   0.00023   0.00205   0.00227  -3.09279
   D89        3.13985   0.00000   0.00046   0.00304   0.00351  -3.13982
   D90        1.00743   0.00003   0.00008   0.00261   0.00269   1.01012
   D91       -1.01501  -0.00002   0.00023   0.00189   0.00210  -1.01290
   D92        0.06546  -0.00004  -0.00193  -0.00664  -0.00860   0.05687
   D93       -3.08520  -0.00005  -0.00338  -0.01235  -0.01579  -3.10099
   D94        2.20099  -0.00011  -0.00147  -0.00632  -0.00780   2.19319
   D95       -0.94968  -0.00012  -0.00292  -0.01203  -0.01499  -0.96467
   D96       -2.06549  -0.00004  -0.00178  -0.00559  -0.00737  -2.07285
   D97        1.06703  -0.00005  -0.00324  -0.01130  -0.01456   1.05247
   D98        3.13319  -0.00005  -0.00017  -0.00382  -0.00405   3.12914
   D99       -0.00467  -0.00006  -0.00096  -0.00400  -0.00496  -0.00963
   D100      -0.00047  -0.00004   0.00110   0.00117   0.00223   0.00177
   D101      -3.13833  -0.00005   0.00032   0.00099   0.00133  -3.13701
   D102      -3.13237  -0.00011   0.00139  -0.00547  -0.00404  -3.13640
   D103       0.00269   0.00000   0.00024   0.00188   0.00214   0.00482
   D104       0.00234  -0.00012   0.00029  -0.00980  -0.00948  -0.00714
   D105       3.13740  -0.00001  -0.00087  -0.00245  -0.00331   3.13409
   D106      -0.00156   0.00019  -0.00211   0.00782   0.00575   0.00418
   D107      -3.11969   0.00015  -0.00087   0.01008   0.00930  -3.11039
   D108       3.13660   0.00020  -0.00138   0.00798   0.00658  -3.14000
   D109       0.01848   0.00015  -0.00014   0.01024   0.01013   0.02861
   D110      -0.00343   0.00025  -0.00163   0.01518   0.01353   0.01009
   D111      -3.14153   0.00005  -0.00095   0.00360   0.00263  -3.13890
   D112      -3.13849   0.00014  -0.00048   0.00783   0.00735  -3.13114
   D113       0.00660  -0.00006   0.00020  -0.00375  -0.00354   0.00306
   D114       0.00304  -0.00027   0.00227  -0.01398  -0.01172  -0.00868
   D115       3.12255  -0.00021   0.00114  -0.01602  -0.01490   3.10765
   D116       3.14103  -0.00006   0.00156  -0.00207  -0.00051   3.14052
   D117      -0.02264   0.00000   0.00044  -0.00411  -0.00369  -0.02633
   D118      -1.36158  -0.00037  -0.00324  -0.01681  -0.01996  -1.38155
   D119       0.89824   0.00018  -0.00037  -0.00163  -0.00214   0.89611
   D120       2.76028   0.00033  -0.00107  -0.00813  -0.00935   2.75093
   D121       1.80713  -0.00044  -0.00184  -0.01426  -0.01596   1.79117
   D122      -2.21623   0.00011   0.00104   0.00093   0.00187  -2.21437
   D123      -0.35420   0.00026   0.00034  -0.00558  -0.00535  -0.35954
   D124      -0.59776  -0.00019   0.01028   0.03978   0.05013  -0.54762
   D125      -2.81647  -0.00083   0.00703   0.02285   0.02988  -2.78658
   D126       1.57571  -0.00080   0.00922   0.03171   0.04086   1.61657
   D127       2.59290   0.00056   0.01133   0.05716   0.06856   2.66146
   D128       0.37419  -0.00008   0.00808   0.04023   0.04831   0.42251
   D129      -1.51682  -0.00005   0.01027   0.04909   0.05929  -1.45753
         Item               Value     Threshold  Converged?
 Maximum Force            0.003922     0.000015     NO 
 RMS     Force            0.000352     0.000010     NO 
 Maximum Displacement     0.272313     0.000060     NO 
 RMS     Displacement     0.055620     0.000040     NO 
 Predicted change in Energy=-2.838893D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384204   -2.648158    3.075851
      2          6           0       -3.174369   -3.268491    1.665633
      3          6           0       -1.968677   -2.710140    0.960944
      4          6           0       -1.807832   -1.589279    0.166493
      5          7           0       -0.676867   -3.248941    1.078044
      6          6           0        0.207884   -2.477885    0.384506
      7          7           0       -0.449176   -1.444785   -0.181692
      8          6           0       -2.046037    4.208540    2.700644
      9          6           0       -1.550175    4.794670    1.353697
     10          6           0       -0.693362    3.826355    0.580105
     11          6           0       -0.934014    2.527814    0.163024
     12          7           0        0.611721    4.101541    0.145276
     13          6           0        1.131109    3.004548   -0.480898
     14          7           0        0.207280    2.022686   -0.489017
     15          6           0        5.226618    0.279520    2.435484
     16          6           0        5.487125   -0.182072    0.987177
     17          6           0        4.244118   -0.244485    0.138397
     18          6           0        2.917548    0.084762    0.380318
     19          7           0        4.266468   -0.687550   -1.194362
     20          6           0        3.008381   -0.632756   -1.717020
     21          7           0        2.158443   -0.157542   -0.781619
     22          1           0       -4.272407   -3.085158    3.544116
     23          1           0       -3.532549   -1.563954    3.011849
     24          1           0       -2.528697   -2.840973    3.734805
     25          1           0       -4.061575   -3.076699    1.051789
     26          1           0       -3.086586   -4.359800    1.749226
     27          1           0       -2.560547   -0.880039   -0.133631
     28          1           0       -0.443346   -4.092618    1.591431
     29          1           0        1.264173   -2.674041    0.310195
     30          1           0       -2.647050    3.307056    2.544427
     31          1           0       -2.674367    4.941928    3.216957
     32          1           0       -1.208414    3.957263    3.358677
     33          1           0       -2.417839    5.075381    0.746090
     34          1           0       -0.990794    5.719237    1.536185
     35          1           0       -1.813121    1.927905    0.331662
     36          1           0        1.093064    4.985457    0.275788
     37          1           0        2.122264    2.949928   -0.899739
     38          1           0        4.800125    1.289854    2.466823
     39          1           0        4.548767   -0.404071    2.961349
     40          1           0        6.169012    0.303115    2.991147
     41          1           0        5.964038   -1.172967    0.999735
     42          1           0        6.208123    0.500717    0.513950
     43          1           0        2.473169    0.469654    1.282762
     44          1           0        5.093734   -1.000562   -1.692492
     45          1           0        2.756736   -0.922178   -2.725630
     46          8           0       -1.431494    0.460428   -2.154766
     47          1           0       -2.055912   -0.215526   -2.475153
     48          1           0       -1.672409    1.359911   -2.450167
     49         27           0        0.257440    0.146475   -1.094143
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554850   0.000000
     3  C    2.545661   1.504006   0.000000
     4  C    3.474268   2.633363   1.383240   0.000000
     5  N    3.417872   2.565767   1.404561   2.205558   0.000000
     6  C    4.491707   3.702159   2.263547   2.213653   1.363198
     7  N    4.546876   3.763668   2.283775   1.409985   2.212184
     8  C    6.996126   7.632194   7.134471   6.331933   7.753805
     9  C    7.856537   8.231032   7.526724   6.498512   8.095575
    10  C    7.442358   7.594117   6.670625   5.544566   7.092815
    11  C    6.424848   6.393291   5.398459   4.208803   5.854424
    12  N    8.373417   8.423974   7.329581   6.183860   7.520645
    13  C    8.061736   7.905426   6.659222   5.491788   6.693669
    14  N    6.886496   6.638872   5.407109   4.187680   5.570229
    15  C    9.117436   9.151920   7.929982   7.623924   7.010265
    16  C    9.441643   9.219965   7.872789   7.474634   6.885400
    17  C    8.520421   8.155428   6.734602   6.199625   5.841728
    18  C    7.378809   7.071619   5.658957   5.017703   4.951789
    19  N    8.978390   8.378955   6.900236   6.289846   6.013411
    20  C    8.240061   7.524350   6.021472   5.259132   5.313931
    21  N    7.197512   6.641230   5.156104   4.322051   4.588473
    22  H    1.095055   2.183575   3.481463   4.440735   4.363055
    23  H    1.096175   2.201371   2.822348   3.327363   3.838450
    24  H    1.096947   2.209330   2.832850   3.849576   3.264060
    25  H    2.176994   1.095775   2.126697   2.841747   3.389190
    26  H    2.185916   1.098020   2.143008   3.437447   2.737013
    27  H    3.755719   3.052676   2.213068   1.076882   3.260077
    28  H    3.597029   2.853626   2.152997   3.187315   1.014834
    29  H    5.408968   4.678807   3.297893   3.261070   2.165118
    30  H    6.024149   6.654935   6.258934   5.507536   7.000928
    31  H    7.624512   8.370639   8.008854   7.260364   8.698005
    32  H    6.960290   7.677428   7.126106   6.427556   7.577151
    33  H    8.124943   8.428410   7.801426   6.717569   8.510905
    34  H    8.838115   9.250082   8.505384   7.480509   8.985358
    35  H    5.562305   5.534890   4.683125   3.521065   5.352374
    36  H    9.282153   9.395228   8.310591   7.187093   8.460590
    37  H    8.801424   8.561787   7.227331   6.098107   7.083272
    38  H    9.102862   9.220248   8.005267   7.566110   7.247538
    39  H    8.245064   8.338502   7.196989   7.044309   6.240783
    40  H    9.999056  10.090199   8.911981   8.671209   7.946265
    41  H    9.688967   9.399209   8.080370   7.827489   6.958263
    42  H   10.415925  10.176663   8.795992   8.291221   7.860104
    43  H    6.873481   6.783436   5.472171   4.879778   4.877764
    44  H    9.865450   9.207716   7.735699   7.171752   6.784609
    45  H    8.622491   7.743797   6.254373   5.444693   5.627735
    46  O    6.390284   5.615861   4.477579   3.119482   4.977945
    47  H    6.204490   5.264755   4.247054   2.987814   4.871199
    48  H    7.037878   6.373210   5.318719   3.944993   5.889049
    49  Co   6.201644   5.572761   4.164040   2.977816   4.137653
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348927   0.000000
     8  C    7.426502   6.543540   0.000000
     9  C    7.544545   6.519234   1.550385   0.000000
    10  C    6.371337   5.331498   2.544107   1.506721   0.000000
    11  C    5.139066   4.016893   3.240517   2.633628   1.384947
    12  N    6.596147   5.656336   3.688500   2.571868   1.402870
    13  C    5.626574   4.731108   4.654681   3.709388   2.264903
    14  N    4.584559   3.542420   4.475415   3.764059   2.281973
    15  C    6.082555   6.483631   8.270371   8.214729   7.146232
    16  C    5.788294   6.180645   8.886055   8.627044   7.377778
    17  C    4.619505   4.854913   8.121612   7.774565   6.414479
    18  C    3.729538   3.740347   6.857597   6.564392   5.203662
    19  N    4.708527   4.882234   8.887659   8.389319   6.937145
    20  C    3.957738   3.869280   8.276536   7.724422   6.234048
    21  N    3.247848   2.969273   6.990456   6.545061   5.085126
    22  H    5.515880   5.584762   7.672431   8.619755   8.328501
    23  H    4.661442   4.440731   5.968941   6.863773   6.559710
    24  H    4.341107   4.648946   7.141294   8.057929   7.600910
    25  H    4.362583   4.151391   7.736655   8.267813   7.695421
    26  H    4.032072   4.379691   8.683570   9.290927   8.608571
    27  H    3.238176   2.186123   5.847348   5.952758   5.113311
    28  H    2.118521   3.186694   8.526911   8.959101   7.987203
    29  H    1.076915   2.165316   8.002604   8.049292   6.794111
    30  H    6.803046   5.902742   1.094667   2.198629   2.818710
    31  H    8.448892   7.569174   1.095096   2.181108   3.481648
    32  H    7.229296   6.503289   1.094422   2.199545   2.828935
    33  H    8.004810   6.873788   2.170237   1.095821   2.135752
    34  H    8.363970   7.386992   2.179840   1.095916   2.141392
    35  H    4.847498   3.674087   3.296608   3.054838   2.218039
    36  H    7.516437   6.628409   4.041965   2.860944   2.151149
    37  H    5.897057   5.142119   5.649920   4.686988   3.299365
    38  H    6.294487   6.484446   7.446028   7.338194   6.338133
    39  H    5.457480   5.995100   8.052055   8.173650   7.144700
    40  H    7.075562   7.544698   9.100756   9.079711   8.081987
    41  H    5.934192   6.526789   9.798725   9.602155   8.336083
    42  H    6.700126   6.970547   9.309175   8.906986   7.661249
    43  H    3.824443   3.788113   6.034309   5.907461   4.667771
    44  H    5.510711   5.762266   9.869687   9.327675   7.871106
    45  H    4.311591   4.125847   8.878928   8.238492   6.736440
    46  O    4.215346   2.913383   6.164497   5.577549   4.399299
    47  H    4.291932   3.058208   6.808915   6.325972   5.246708
    48  H    5.128308   3.809015   5.897893   5.126587   4.027956
    49  Co   3.012660   1.965700   6.017208   5.555638   4.153149
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205953   0.000000
    13  C    2.215094   1.365741   0.000000
    14  N    1.408142   2.210777   1.348176   0.000000
    15  C    6.940626   6.414840   5.718764   6.065071   0.000000
    16  C    7.018100   6.544287   5.593270   5.909050   1.542246
    17  C    5.873610   5.664123   4.542088   4.672234   2.552743
    18  C    4.566207   4.637520   3.529619   3.443377   3.097328
    19  N    6.263072   6.171482   4.896028   4.931521   3.877227
    20  C    5.391312   5.623673   4.275761   4.050374   4.795426
    21  N    4.203186   4.625069   3.338362   2.940416   4.467043
    22  H    7.354053   9.330351   9.082028   7.900875  10.138126
    23  H    5.622344   7.582219   7.404066   6.253509   8.969593
    24  H    6.642627   8.422911   8.083096   6.998673   8.459942
    25  H    6.479360   8.613280   8.142153   6.826488   9.972430
    26  H    7.388425   9.372535   8.774738   7.522992   9.544821
    27  H    3.787753   5.912463   5.370189   4.026535   8.281598
    28  H    6.790524   8.387417   7.559313   6.492189   7.209474
    29  H    5.649157   6.808921   5.734973   4.880063   5.379716
    30  H    3.035258   4.123920   4.849596   4.358737   8.436379
    31  H    4.264186   4.576008   5.648824   5.528120   9.207297
    32  H    3.511526   3.695896   4.596016   4.533379   7.469118
    33  H    3.005295   3.238453   4.288225   4.211376   9.181070
    34  H    3.474763   2.668263   3.992572   4.381931   8.309963
    35  H    1.077570   3.261793   3.238503   2.182778   7.530018
    36  H    3.187754   1.014905   2.120854   3.185522   6.625436
    37  H    3.263201   2.167950   1.077404   2.166941   5.281269
    38  H    6.302410   5.553187   5.009083   5.510740   1.097112
    39  H    6.818171   6.612952   5.928586   6.053320   1.096956
    40  H    7.962445   7.308248   6.688296   7.114120   1.094269
    41  H    7.872673   7.562924   6.557523   6.750470   2.171377
    42  H    7.432522   6.664950   5.747605   6.271559   2.169002
    43  H    4.135061   4.236681   3.367092   3.268847   2.991054
    44  H    7.226764   7.035431   5.762922   5.870759   4.323939
    45  H    5.819657   6.170976   4.806315   4.491591   5.846494
    46  O    3.145429   4.766826   3.980115   2.810863   8.089103
    47  H    3.967939   5.711390   4.950053   3.751848   8.797423
    48  H    2.956010   4.412495   3.800338   2.796178   8.522524
    49  Co   2.944623   4.159834   3.050893   1.972020   6.096614
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506449   0.000000
    18  C    2.653715   1.388062   0.000000
    19  N    2.550416   1.404654   2.212616   0.000000
    20  C    3.695939   2.262824   2.218539   1.363436   0.000000
    21  N    3.769531   2.281234   1.408918   2.212473   1.350259
    22  H   10.498300   9.602059   8.470741  10.055550   9.311483
    23  H    9.346839   8.394895   7.158698   8.904210   8.124844
    24  H    8.881025   8.096105   7.033781   8.666498   8.078233
    25  H    9.978011   8.822713   7.691155   8.950393   7.976431
    26  H    9.567792   8.559778   7.594581   8.730266   7.940676
    27  H    8.155267   6.839692   5.586099   6.911609   5.794932
    28  H    7.129374   6.236325   5.496627   6.444958   5.901772
    29  H    4.949903   3.848679   3.217073   3.901746   3.364329
    30  H    8.986870   8.117303   6.784636   8.816583   8.103453
    31  H    9.891271   9.178335   7.931462   9.966240   9.365621
    32  H    8.221213   7.599670   6.394563   8.501693   8.038180
    33  H    9.496704   8.547042   7.314808   9.036408   8.251885
    34  H    8.780108   8.057549   6.954026   8.725916   8.180744
    35  H    7.627274   6.437917   5.077280   6.791963   5.831035
    36  H    6.820352   6.107398   5.230342   6.664446   6.261314
    37  H    4.969121   3.972941   3.237313   4.232689   3.780050
    38  H    2.197246   2.843397   3.057751   4.195139   4.940781
    39  H    2.197078   2.843824   3.092176   4.174923   4.930743
    40  H    2.171698   3.484719   4.175658   4.703145   5.747371
    41  H    1.099762   2.135910   3.353605   2.816281   4.050740
    42  H    1.099993   2.133936   3.319452   2.846108   4.062061
    43  H    3.097749   2.226168   1.077041   3.269737   3.240440
    44  H    2.829365   2.155379   3.195350   1.015126   2.117683
    45  H    4.667731   3.297609   3.269053   2.163128   1.079066
    46  O    7.625739   6.161823   5.047964   5.891265   4.593383
    47  H    8.299774   6.820693   5.742751   6.468054   5.137695
    48  H    8.090239   6.654325   5.541241   6.406200   5.139847
    49  Co   5.638213   4.191134   3.042042   4.096089   2.926236
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.284851   0.000000
    23  H    6.982534   1.773347   0.000000
    24  H    7.040466   1.771021   1.777965   0.000000
    25  H    7.111363   2.501243   2.531818   3.099009   0.000000
    26  H    7.181537   2.500503   3.099976   2.561367   1.755952
    27  H    4.817754   4.617232   3.362524   4.337173   2.912666
    28  H    5.280672   4.414710   4.237323   3.241814   3.796694
    29  H    2.885229   6.425028   5.616028   5.112893   5.392188
    30  H    6.794025   6.670949   4.972859   6.263327   6.706801
    31  H    8.083888   8.191146   6.565444   7.801470   8.420848
    32  H    6.738649   7.682326   6.000478   6.935462   7.933403
    33  H    7.117564   8.823988   7.103310   8.462467   8.321762
    34  H    7.058784   9.608232   7.853851   8.970856   9.329139
    35  H    4.621883   6.441953   4.725772   5.902172   5.533552
    36  H    5.357572  10.227662   8.472137   9.291660   9.600565
    37  H    3.109924   9.852001   8.225117   8.754711   8.852602
    38  H    4.430103  10.129764   8.824666   8.507828   9.979921
    39  H    4.447947   9.238017   8.164285   7.525106   9.215604
    40  H    5.525453  10.991333   9.879608   9.278386  10.947564
    41  H    4.322831  10.719849   9.715279   9.076860  10.204893
    42  H    4.302524  11.483986  10.265625   9.893069  10.888245
    43  H    2.180389   7.953189   6.572210   6.480079   7.438605
    44  H    3.186897  10.931249   9.841798   9.536462   9.780650
    45  H    2.172971   9.664216   8.537310   8.564742   8.087041
    46  O    3.892951   7.288293   5.933503   6.840332   5.450742
    47  H    4.542268   7.027036   5.840026   6.758703   4.964707
    48  H    4.445463   7.902535   6.468595   7.525592   6.136393
    49  Co   1.950361   7.244060   5.843693   6.325040   5.800669
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.991315   0.000000
    28  H    2.661391   4.216520   0.000000
    29  H    4.882796   4.247812   2.563112   0.000000
    30  H    7.720506   4.971040   7.779440   7.487521   0.000000
    31  H    9.425832   6.718236   9.446842   9.053417   1.768008
    32  H    8.677062   6.117513   8.277021   7.705915   1.776357
    33  H    9.511894   6.021736   9.416232   8.590737   2.532494
    34  H   10.296830   6.985904   9.827271   8.776961   3.094891
    35  H    6.570117   2.942736   6.301588   5.536074   2.737485
    36  H   10.342839   6.922467   9.300695   7.661487   4.685318
    37  H    9.358486   6.097892   7.898464   5.816295   5.893740
    38  H    9.727988   8.102486   7.565137   5.732928   7.715927
    39  H    8.684218   7.768384   6.356355   4.792696   8.107161
    40  H   10.437971   9.347154   8.062565   6.333120   9.324492
    41  H    9.624523   8.604585   7.066049   4.981709   9.828912
    42  H   10.561352   8.900305   8.154860   5.879052   9.508546
    43  H    7.379166   5.400568   5.423621   3.505763   5.988263
    44  H    9.489339   7.812336   7.141724   4.634310   9.819714
    45  H    8.123177   5.915551   6.239330   3.809594   8.652215
    46  O    6.419897   2.675182   5.978348   4.813268   5.627014
    47  H    6.006885   2.485751   5.845452   4.982512   6.160698
    48  H    7.235322   3.342530   6.897476   5.702270   5.448603
    49  Co   6.290768   3.149185   5.066884   3.307717   5.627124
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771629   0.000000
    33  H    2.487729   3.088447   0.000000
    34  H    2.502722   2.544285   1.753641   0.000000
    35  H    4.260400   3.694155   3.231723   4.062178   0.000000
    36  H    4.779739   3.982234   3.543403   2.543521   4.218727
    37  H    6.627437   5.499295   5.276252   4.826379   4.248310
    38  H    8.352746   6.634230   8.330074   7.349848   6.978614
    39  H    8.989923   7.233550   9.135938   8.379304   7.268218
    40  H    9.988740   8.241012  10.077142   9.094730   8.568970
    41  H   10.813420   9.128414  10.457631   9.806118   8.399163
    42  H   10.292193   8.662863   9.766711   8.949990   8.149261
    43  H    7.087981   5.479680   6.739636   6.294552   4.626378
    44  H   10.943458   9.476888   9.964311   9.622970   7.770314
    45  H    9.959868   8.749295   8.648687   8.735872   6.193029
    46  O    7.105208   6.532662   5.539462   6.439908   2.912293
    47  H    7.705967   7.222464   6.204924   7.242010   3.539979
    48  H    6.778721   6.379984   4.957463   5.946371   2.842708
    49  Co   7.083604   6.041394   5.902346   6.287479   3.081175
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566027   0.000000
    38  H    5.674541   4.610913   0.000000
    39  H    6.942704   5.660850   1.782448   0.000000
    40  H    7.420427   6.206511   1.767037   1.768104   0.000000
    41  H    7.885219   5.946890   3.093950   2.538133   2.487278
    42  H    6.806867   4.969044   2.533556   3.092227   2.485373
    43  H    4.828164   3.322379   2.736686   2.808764   4.074993
    44  H    7.464042   5.006442   4.757322   4.723455   4.979184
    45  H    6.832018   4.327775   6.002507   5.985110   6.769528
    46  O    5.723363   4.516847   7.802571   7.917418   9.180025
    47  H    6.673376   5.473498   8.584551   8.556452   9.889327
    48  H    5.312557   4.396763   8.128677   8.432032   9.602739
    49  Co   5.098111   3.372642   5.884198   5.930059   7.187546
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759768   0.000000
    43  H    3.868394   3.813387   0.000000
    44  H    2.834650   2.892074   4.228597   0.000000
    45  H    4.922198   4.942832   4.252624   2.556380   0.000000
    46  O    8.204435   8.092430   5.202219   6.702745   4.447332
    47  H    8.792675   8.817143   5.924860   7.235073   4.870696
    48  H    8.754006   8.463273   5.649171   7.206011   4.990104
    49  Co   6.220171   6.174309   3.265513   5.006342   3.170213
                   46         47         48         49
    46  O    0.000000
    47  H    0.974401   0.000000
    48  H    0.976920   1.621635   0.000000
    49  Co   2.018907   2.718423   2.652460   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.809571   -1.884648    2.109167
      2          6           0       -4.516202   -2.575797    0.747621
      3          6           0       -3.114176   -2.328275    0.262759
      4          6           0       -2.569308   -1.296714   -0.480446
      5          7           0       -2.019346   -3.145020    0.589971
      6          6           0       -0.877868   -2.616738    0.064372
      7          7           0       -1.175409   -1.476924   -0.592817
      8          6           0       -1.884499    4.470296    2.042650
      9          6           0       -1.049524    4.889368    0.805359
     10          6           0       -0.322189    3.729331    0.176467
     11          6           0       -0.782521    2.509216   -0.289894
     12          7           0        1.064902    3.686127   -0.028859
     13          6           0        1.414522    2.482263   -0.570825
     14          7           0        0.303993    1.738152   -0.745761
     15          6           0        4.226971   -1.025240    2.963551
     16          6           0        4.611838   -1.574595    1.574807
     17          6           0        3.547275   -1.374521    0.527876
     18          6           0        2.310990   -0.743666    0.546285
     19          7           0        3.688823   -1.848088   -0.786944
     20          6           0        2.582434   -1.521382   -1.513664
     21          7           0        1.721117   -0.838191   -0.729711
     22          1           0       -5.839844   -2.093400    2.415933
     23          1           0       -4.691349   -0.797509    2.033332
     24          1           0       -4.143659   -2.249670    2.900756
     25          1           0       -5.220259   -2.203251   -0.004865
     26          1           0       -4.697387   -3.655436    0.832471
     27          1           0       -3.077523   -0.442675   -0.895188
     28          1           0       -2.075415   -4.005031    1.125812
     29          1           0        0.102012   -3.051518    0.167079
     30          1           0       -2.642333    3.726340    1.777107
     31          1           0       -2.404012    5.342223    2.453847
     32          1           0       -1.249048    4.052457    2.829653
     33          1           0       -1.715401    5.344136    0.063322
     34          1           0       -0.330666    5.666050    1.090033
     35          1           0       -1.791651    2.131473   -0.278753
     36          1           0        1.708245    4.439665    0.190965
     37          1           0        2.422001    2.190465   -0.817075
     38          1           0        4.045614    0.056373    2.933932
     39          1           0        3.331954   -1.520480    3.359778
     40          1           0        5.043256   -1.202471    3.670439
     41          1           0        4.838694   -2.647606    1.656416
     42          1           0        5.539261   -1.088539    1.237729
     43          1           0        1.823175   -0.242137    1.365139
     44          1           0        4.492872   -2.356011   -1.141909
     45          1           0        2.442654   -1.773639   -2.553478
     46          8           0       -1.349322    0.546545   -2.681627
     47          1           0       -2.050268    0.022800   -3.110372
     48          1           0       -1.323826    1.468657   -3.003235
     49         27           0        0.020736   -0.115904   -1.354945
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1957315      0.1739817      0.1212066
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2183.9561243455 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13206 LenP2D=   52205.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999681    0.000361   -0.001861    0.025166 Ang=   2.89 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.2088 S= 0.7078
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.55D-02 DF= -2.58D-06 DXR=  8.38D-02 DFR=  7.07D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.86D-02 DF= -8.06D-07 DXR=  6.60D-02 DFR=  4.38D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.16D-05 Max=3.53D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.81D-05 Max=1.37D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.88D-05 Max=7.83D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.01D-05 Max=4.17D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.11D-05 Max=5.66D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.58D-06 Max=3.28D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.69D-06 Max=4.34D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.24D-06 Max=4.15D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.02D-06 Max=2.50D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.28D-06 Max=1.44D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.76D-06 Max=1.60D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.11D-06 Max=1.26D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.82D-06 Max=6.68D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.26D-06 Max=5.21D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.81D-07 Max=3.95D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.34D-07 Max=3.30D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.35D-07 Max=1.79D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.12D-07 Max=1.43D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.07D-07 Max=1.22D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.35D-07 Max=1.54D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.29D-07 Max=6.08D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.99D-08 Max=2.82D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.22D-08 Max=3.31D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.67D-08 Max=1.58D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.75D-08 Max=1.03D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.45D-08 Max=1.07D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.27D-08 Max=1.04D-06 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.43D-09 Max=5.45D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=5.72D-09 Max=2.51D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=3.55D-09 Max=2.06D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=1.81D-09 Max=6.41D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
 Restarting incremental Fock formation.
     Minimum is close to point  2 DX=  3.42D-02 DF= -9.53D-08 DXR=  3.30D-02 DFR=  1.09D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.28D-06 Max=2.30D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.88D-06 Max=9.83D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.54D-06 Max=1.43D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.99D-07 Max=3.90D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.80D-07 Max=4.22D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.54D-07 Max=3.18D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.67D-07 Max=3.67D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.71D-07 Max=1.71D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.36D-07 Max=6.02D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.00D-07 Max=5.60D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.60D-07 Max=6.60D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.01D-07 Max=5.45D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=8.61D-08 Max=3.91D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=4.80D-08 Max=1.79D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.52D-08 Max=1.50D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.46D-08 Max=1.41D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.26D-08 Max=1.04D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.65D-08 Max=1.05D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.38D-08 Max=9.26D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.11D-08 Max=8.29D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=5.51D-09 Max=2.16D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.59D-09 Max=1.58D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.87D-09 Max=8.06D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.59D-09 Max=8.79D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.88D-10 Max=4.50D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.03D-10 Max=1.34D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=3.45D-10 Max=1.87D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=2.48D-10 Max=1.08D-08 NDo=     1
 Linear equations converged to 1.197D-09 1.197D-08 after    27 iterations.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.82D-08 Max=9.13D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=9.10D-08 Max=5.11D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.41D-08 Max=3.95D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.62D-08 Max=1.45D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.10D-08 Max=1.92D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.29D-08 Max=1.08D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.93D-08 Max=1.32D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.24D-08 Max=6.79D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=8.32D-09 Max=3.21D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.16D-09 Max=2.60D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.73D-09 Max=2.49D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.84D-09 Max=1.83D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.30D-09 Max=1.53D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.77D-09 Max=1.08D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.37D-09 Max=8.69D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.17D-10 Max=4.10D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.70D-10 Max=2.30D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.28D-10 Max=1.50D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.75D-10 Max=1.79D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.95D-10 Max=1.59D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.49D-10 Max=5.36D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.27D-10 Max=4.92D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.46D-11 Max=4.37D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.60D-11 Max=3.56D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.65D-11 Max=1.91D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     0 RMS=1.98D-11 Max=4.78D-10 NDo=     1
 Linear equations converged to 5.122D-11 5.122D-10 after    25 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53572943     a.u. after   10 cycles
            Convg  =    0.1558D-07                   105 Fock formations.
              S**2 =  1.1682                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1682 S= 0.6909
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.1682,   after     0.7524
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13206 LenP2D=   52205.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000090007    0.000191963    0.000254312
      3        6           0.000502109   -0.000500443    0.000468404
      4        6           0.000218877    0.000784830    0.000184458
      5        7          -0.000456817   -0.000453554   -0.000486671
      6        6          -0.000052308    0.000794874    0.000133303
      7        7           0.000206960   -0.001168723   -0.000777968
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000190698   -0.000695086   -0.000130466
     10        6          -0.000166167    0.000625199   -0.001077993
     11        6          -0.000216020   -0.000568740    0.001473276
     12        7           0.000217641   -0.000084654    0.001057020
     13        6          -0.000852764   -0.000137333   -0.000870115
     14        7           0.001593753    0.000400784   -0.000854463
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000036114    0.000103028   -0.000125378
     17        6           0.000154692    0.000819873   -0.000200986
     18        6          -0.000168328   -0.000053854   -0.000540607
     19        7           0.000114302   -0.000908783    0.000269474
     20        6          -0.000219545    0.000971463   -0.000564994
     21        7           0.000075301   -0.001298300    0.001102284
     22        1          -0.000035705    0.000003916   -0.000007733
     23        1          -0.000004191    0.000079890    0.000030980
     24        1          -0.000054307    0.000048187   -0.000033573
     25        1           0.000042232   -0.000026267   -0.000121137
     26        1           0.000057221    0.000021520    0.000099434
     27        1          -0.000306939    0.000043991   -0.000020049
     28        1           0.000010500   -0.000165924   -0.000086119
     29        1           0.000060281   -0.000006815    0.000140074
     30        1          -0.000768458   -0.001044544   -0.000067789
     31        1           0.000043459   -0.000031278   -0.000117929
     32        1           0.000752779   -0.000334388    0.000705537
     33        1          -0.000760580    0.000600802   -0.000916159
     34        1           0.000802984    0.000748832    0.000449367
     35        1           0.000046795    0.000002611   -0.000293345
     36        1           0.000099208   -0.000008625    0.000154558
     37        1          -0.000013354    0.000156484   -0.000141868
     38        1          -0.000018239    0.000007933   -0.000040701
     39        1           0.000021766    0.000045611   -0.000003946
     40        1           0.000032310   -0.000017450    0.000021393
     41        1          -0.000074708   -0.000004053    0.000126457
     42        1           0.000077459   -0.000099956   -0.000053235
     43        1          -0.000007990   -0.000242959    0.000074824
     44        1           0.000002359   -0.000119000    0.000090972
     45        1           0.000075171    0.000017346   -0.000013498
     46        8           0.002047715    0.001271028    0.003479137
     47        1          -0.000186053   -0.002399893   -0.001699700
     48        1          -0.000000928    0.000180304   -0.000225773
     49       27          -0.002694561    0.001757259   -0.000801791
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003479137 RMS     0.000670423

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002520330 RMS     0.000337090
 Search for a local minimum.
 Step number  20 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20
 DE= -3.32D-04 DEPred=-2.84D-04 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 2.64D-01 DXNew= 1.4668D+00 7.9288D-01
 Trust test= 1.17D+00 RLast= 2.64D-01 DXMaxT set to 8.72D-01
 ITU=  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00120   0.00230   0.00230   0.00232   0.00460
     Eigenvalues ---    0.00674   0.00774   0.00850   0.01061   0.01249
     Eigenvalues ---    0.01427   0.01444   0.01467   0.01592   0.01676
     Eigenvalues ---    0.01843   0.01850   0.01865   0.01915   0.01931
     Eigenvalues ---    0.02010   0.02073   0.02143   0.02166   0.02269
     Eigenvalues ---    0.02281   0.02316   0.02780   0.03056   0.03494
     Eigenvalues ---    0.03795   0.04044   0.04070   0.04157   0.04975
     Eigenvalues ---    0.05265   0.05297   0.05345   0.05352   0.05377
     Eigenvalues ---    0.05384   0.05557   0.05565   0.05569   0.05872
     Eigenvalues ---    0.08065   0.09278   0.09436   0.09538   0.09628
     Eigenvalues ---    0.10020   0.11562   0.11808   0.12295   0.12889
     Eigenvalues ---    0.12930   0.13061   0.14032   0.15884   0.15978
     Eigenvalues ---    0.15988   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16005   0.16006   0.16009   0.16018   0.16055
     Eigenvalues ---    0.16076   0.16117   0.16494   0.21713   0.22244
     Eigenvalues ---    0.22626   0.22758   0.22778   0.23302   0.23465
     Eigenvalues ---    0.23588   0.23969   0.24287   0.24821   0.24897
     Eigenvalues ---    0.25138   0.27398   0.27972   0.28026   0.31790
     Eigenvalues ---    0.32003   0.32158   0.33711   0.33717   0.33763
     Eigenvalues ---    0.33820   0.33843   0.34002   0.34017   0.34023
     Eigenvalues ---    0.34082   0.34094   0.34171   0.34238   0.34256
     Eigenvalues ---    0.34401   0.35646   0.35997   0.36196   0.36316
     Eigenvalues ---    0.36338   0.36366   0.38898   0.39358   0.40139
     Eigenvalues ---    0.40626   0.42746   0.43007   0.43065   0.45323
     Eigenvalues ---    0.45418   0.45477   0.45571   0.45615   0.45713
     Eigenvalues ---    0.47714   0.49433   0.49626   0.50036   0.54274
     Eigenvalues ---    0.54602   0.54941   0.605701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19
 RFO step:  Lambda=-9.17135927D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41384   -0.41384
 Iteration  1 RMS(Cart)=  0.13093290 RMS(Int)=  0.00684513
 Iteration  2 RMS(Cart)=  0.01204520 RMS(Int)=  0.00039495
 Iteration  3 RMS(Cart)=  0.00004631 RMS(Int)=  0.00039463
 New curvilinear step failed, DQL= 4.81D-04 SP=-1.17D-04.
 ITry= 1 IFail=1 DXMaxC= 6.61D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12065222 RMS(Int)=  0.00580144
 Iteration  2 RMS(Cart)=  0.01005491 RMS(Int)=  0.00033689
 Iteration  3 RMS(Cart)=  0.00001185 RMS(Int)=  0.00033687
 New curvilinear step failed, DQL= 4.45D-04 SP=-2.83D-05.
 ITry= 2 IFail=1 DXMaxC= 6.05D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11021563 RMS(Int)=  0.00483374
 Iteration  2 RMS(Cart)=  0.00826103 RMS(Int)=  0.00028408
 New curvilinear step failed, DQL= 3.40D-04 SP=-4.29D-02.
 ITry= 3 IFail=1 DXMaxC= 5.49D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09963606 RMS(Int)=  0.00394570
 Iteration  2 RMS(Cart)=  0.00665767 RMS(Int)=  0.00023638
 New curvilinear step failed, DQL= 2.18D-04 SP=-1.14D-01.
 ITry= 4 IFail=1 DXMaxC= 4.93D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08892734 RMS(Int)=  0.00314073
 Iteration  2 RMS(Cart)=  0.00523915 RMS(Int)=  0.00019369
 New curvilinear step failed, DQL= 1.33D-04 SP=-1.76D-01.
 ITry= 5 IFail=1 DXMaxC= 4.38D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07810437 RMS(Int)=  0.00242205
 Iteration  2 RMS(Cart)=  0.00400016 RMS(Int)=  0.00015598
 New curvilinear step failed, DQL= 7.67D-05 SP=-2.28D-01.
 ITry= 6 IFail=1 DXMaxC= 3.83D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06718350 RMS(Int)=  0.00179259
 Iteration  2 RMS(Cart)=  0.00293581 RMS(Int)=  0.00012326
 New curvilinear step failed, DQL= 4.10D-05 SP=-2.73D-01.
 ITry= 7 IFail=1 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05618335 RMS(Int)=  0.00125498
 Iteration  2 RMS(Cart)=  0.00204168 RMS(Int)=  0.00009553
 New curvilinear step failed, DQL= 1.97D-05 SP=-3.10D-01.
 ITry= 8 IFail=1 DXMaxC= 2.73D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04512703 RMS(Int)=  0.00081152
 Iteration  2 RMS(Cart)=  0.00131391 RMS(Int)=  0.00007283
 New curvilinear step failed, DQL= 8.20D-06 SP=-3.41D-01.
 ITry= 9 IFail=1 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03404866 RMS(Int)=  0.00046423
 Iteration  2 RMS(Cart)=  0.00074923 RMS(Int)=  0.00005519
 New curvilinear step failed, DQL= 2.71D-06 SP=-3.69D-01.
 ITry=10 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 8.72D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02702260 RMS(Int)=  0.02683197 XScale=  4.99895221
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02702974 RMS(Int)=  0.02017719 XScale=  2.49738356
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02707753 RMS(Int)=  0.01365469 XScale=  1.66298970
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02724960 RMS(Int)=  0.00746762 XScale=  1.24567834
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02792130 RMS(Int)=  0.00268358 XScale=  0.99426754
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00558426 RMS(Int)=  0.00617805 XScale=  1.18613693
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00561488 RMS(Int)=  0.00487867 XScale=  1.13200415
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00565769 RMS(Int)=  0.00355228 XScale=  1.08258356
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00572619 RMS(Int)=  0.00215928 XScale=  1.03732851
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00589093 RMS(Int)=  0.00068349 XScale=  0.99601735
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00117819 RMS(Int)=  0.00181480 XScale=  1.02893477
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00118260 RMS(Int)=  0.00145670 XScale=  1.02075027
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00118848 RMS(Int)=  0.00108238 XScale=  1.01282203
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00119791 RMS(Int)=  0.00069506 XScale=  1.00526607
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00122404 RMS(Int)=  0.00038876 XScale=  0.99851312
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00024481 RMS(Int)=  0.00061001 XScale=  1.00392596
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00024530 RMS(Int)=  0.00052904 XScale=  1.00264047
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00024605 RMS(Int)=  0.00045645 XScale=  1.00143306
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00024752 RMS(Int)=  0.00040039 XScale=  1.00035374
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00025285 RMS(Int)=  0.00037544 XScale=  0.99956384
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00005048 RMS(Int)=  0.00037487 XScale=  0.99991871
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000210 RMS(Int)=  0.00037485 XScale=  0.99992741
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003643 RMS(Int)=  0.00005036 XScale=  5.05428517
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003636 RMS(Int)=  0.00003833 XScale=  2.52802006
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003627 RMS(Int)=  0.00002659 XScale=  1.68594167
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003615 RMS(Int)=  0.00001578 XScale=  1.26489836
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003599 RMS(Int)=  0.00000976 XScale=  1.01222219
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000186 RMS(Int)=  0.00000975 XScale=  1.01228432
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00005   0.00001   0.00000   0.00000  -6.39522
    Y1       -5.00429   0.00006  -0.00002   0.00000   0.00004  -5.00425
    Z1        5.81252   0.00010   0.00000   0.00000   0.00000   5.81251
    X8       -3.86645   0.00031  -0.00003   0.00000   0.00003  -3.86642
    Y8        7.95299  -0.00077   0.00004   0.00000  -0.00007   7.95292
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87688   0.00007   0.00001   0.00000  -0.00002   9.87685
   Y15        0.52822   0.00002  -0.00002   0.00000   0.00002   0.52824
   Z15        4.60240  -0.00008   0.00000   0.00000   0.00000   4.60240
    R1        2.93824  -0.00006  -0.00018  -0.00036  -0.00039   2.93786
    R2        2.06935   0.00002   0.00000   0.00000   0.00000   2.06936
    R3        2.07147   0.00008   0.00005   0.00003   0.00008   2.07155
    R4        2.07293  -0.00007  -0.00008  -0.00024  -0.00032   2.07261
    R5        2.84216  -0.00001   0.00031   0.00110   0.00135   2.84351
    R6        2.07071   0.00003   0.00010   0.00030   0.00039   2.07111
    R7        2.07496  -0.00001  -0.00004  -0.00010  -0.00013   2.07482
    R8        2.61395   0.00041   0.00007   0.00048   0.00005   2.61399
    R9        2.65424  -0.00028  -0.00048  -0.00152  -0.00177   2.65247
   R10        2.66449   0.00000   0.00032   0.00082   0.00086   2.66535
   R11        2.03501   0.00025  -0.00049  -0.00058  -0.00107   2.03394
   R12        2.57607   0.00026   0.00008   0.00089   0.00129   2.57736
   R13        1.91776   0.00010  -0.00017  -0.00017  -0.00034   1.91742
   R14        2.54910  -0.00025  -0.00055  -0.00114  -0.00171   2.54739
   R15        2.03507   0.00005  -0.00015  -0.00023  -0.00038   2.03469
   R16        3.71464   0.00013   0.00087   0.00184   0.00242   3.71706
   R17        2.92980   0.00077  -0.00222  -0.00531  -0.00740   2.92240
   R18        2.06862   0.00129  -0.00161  -0.00293  -0.00457   2.06405
   R19        2.06943  -0.00010  -0.00030  -0.00107  -0.00137   2.06806
   R20        2.06816   0.00108  -0.00158  -0.00330  -0.00492   2.06324
   R21        2.84729  -0.00001  -0.00015  -0.00086  -0.00159   2.84570
   R22        2.07080   0.00126  -0.00164  -0.00241  -0.00409   2.06671
   R23        2.07098   0.00112  -0.00184  -0.00332  -0.00520   2.06578
   R24        2.61717   0.00022  -0.00030  -0.00098  -0.00197   2.61520
   R25        2.65104  -0.00012  -0.00042  -0.00096  -0.00132   2.64972
   R26        2.66100   0.00046   0.00016   0.00036  -0.00008   2.66092
   R27        2.03631  -0.00009  -0.00028  -0.00101  -0.00129   2.03502
   R28        2.58088   0.00029  -0.00020  -0.00043  -0.00048   2.58040
   R29        1.91789   0.00006  -0.00015  -0.00045  -0.00060   1.91729
   R30        2.54768  -0.00036  -0.00041  -0.00126  -0.00164   2.54605
   R31        2.03600   0.00003  -0.00020  -0.00050  -0.00070   2.03530
   R32        3.72658   0.00017  -0.00110  -0.00583  -0.00756   3.71902
   R33        2.91442   0.00006   0.00015   0.00036   0.00062   2.91504
   R34        2.07324   0.00001   0.00001   0.00006   0.00007   2.07331
   R35        2.07295  -0.00004  -0.00009  -0.00015  -0.00024   2.07271
   R36        2.06787   0.00004  -0.00004  -0.00010  -0.00014   2.06773
   R37        2.84678   0.00000  -0.00011  -0.00016  -0.00040   2.84637
   R38        2.07825  -0.00003  -0.00003  -0.00011  -0.00014   2.07811
   R39        2.07868   0.00001  -0.00004   0.00003   0.00000   2.07868
   R40        2.62306   0.00000  -0.00016  -0.00037  -0.00091   2.62215
   R41        2.65441   0.00000   0.00002   0.00015   0.00028   2.65469
   R42        2.66247  -0.00046  -0.00043  -0.00176  -0.00243   2.66004
   R43        2.03531  -0.00002  -0.00005  -0.00016  -0.00021   2.03511
   R44        2.57652   0.00028   0.00013   0.00059   0.00092   2.57744
   R45        1.91831  -0.00001  -0.00003  -0.00005  -0.00008   1.91823
   R46        2.55162   0.00013   0.00012   0.00082   0.00096   2.55258
   R47        2.03914  -0.00001   0.00001   0.00005   0.00006   2.03920
   R48        3.68565   0.00019  -0.00290  -0.01092  -0.01403   3.67161
   R49        1.84135   0.00234  -0.00313  -0.00440  -0.00753   1.83382
   R50        1.84611   0.00023  -0.00085  -0.00182  -0.00268   1.84343
   R51        3.81518  -0.00252  -0.01176  -0.03426  -0.04603   3.76915
    A1        1.91568  -0.00002  -0.00010  -0.00049  -0.00059   1.91509
    A2        1.93898   0.00004   0.00010   0.00045   0.00055   1.93952
    A3        1.94922   0.00003  -0.00013  -0.00021  -0.00034   1.94888
    A4        1.88589  -0.00002  -0.00002  -0.00015  -0.00017   1.88572
    A5        1.88132   0.00001   0.00022   0.00060   0.00082   1.88214
    A6        1.89070  -0.00004  -0.00006  -0.00018  -0.00024   1.89045
    A7        1.96604   0.00004   0.00055   0.00248   0.00275   1.96878
    A8        1.90602   0.00001  -0.00004  -0.00086  -0.00099   1.90504
    A9        1.91587   0.00000  -0.00029  -0.00011  -0.00015   1.91572
   A10        1.89823  -0.00009   0.00006  -0.00067  -0.00052   1.89771
   A11        1.91830   0.00001  -0.00019  -0.00075  -0.00086   1.91744
   A12        1.85598   0.00002  -0.00011  -0.00026  -0.00042   1.85557
   A13        2.29581  -0.00040  -0.00070  -0.00285  -0.00426   2.29155
   A14        2.16015   0.00030   0.00065   0.00296   0.00436   2.16451
   A15        1.82532   0.00010   0.00007   0.00014   0.00016   1.82547
   A16        1.91444  -0.00016  -0.00025   0.00019   0.00011   1.91455
   A17        2.22997  -0.00010  -0.00084  -0.00329  -0.00424   2.22573
   A18        2.13793   0.00026   0.00101   0.00280   0.00370   2.14163
   A19        1.91509  -0.00011   0.00011  -0.00030  -0.00025   1.91484
   A20        2.18062   0.00007   0.00004   0.00035   0.00041   2.18103
   A21        2.18738   0.00004  -0.00018   0.00004  -0.00011   2.18728
   A22        1.90773   0.00012  -0.00003   0.00092   0.00059   1.90832
   A23        2.17569  -0.00014  -0.00015  -0.00092  -0.00092   2.17477
   A24        2.19976   0.00002   0.00018   0.00001   0.00033   2.20009
   A25        1.86213   0.00006   0.00010  -0.00079  -0.00056   1.86156
   A26        2.14596  -0.00016  -0.00041  -0.00111  -0.00294   2.14302
   A27        2.26493   0.00008   0.00067   0.00101   0.00292   2.26785
   A28        1.94223   0.00016  -0.00061  -0.00050  -0.00112   1.94112
   A29        1.91765  -0.00017   0.00092   0.00188   0.00281   1.92046
   A30        1.94376   0.00017  -0.00039  -0.00090  -0.00130   1.94246
   A31        1.87945  -0.00004  -0.00028  -0.00142  -0.00170   1.87776
   A32        1.89329  -0.00013  -0.00005  -0.00007  -0.00013   1.89316
   A33        1.88538   0.00001   0.00044   0.00101   0.00145   1.88683
   A34        1.96597  -0.00027   0.00044  -0.00138  -0.00236   1.96361
   A35        1.90215   0.00013  -0.00076  -0.00009  -0.00046   1.90169
   A36        1.91508   0.00015  -0.00019  -0.00111  -0.00089   1.91419
   A37        1.90732   0.00006   0.00006   0.00300   0.00350   1.91082
   A38        1.91497  -0.00003   0.00048  -0.00022   0.00071   1.91567
   A39        1.85497  -0.00003  -0.00007  -0.00010  -0.00036   1.85461
   A40        2.28946  -0.00004  -0.00022  -0.00116  -0.00239   2.28706
   A41        2.16772   0.00001   0.00019   0.00029   0.00134   2.16906
   A42        1.82578   0.00002   0.00013   0.00069   0.00094   1.82672
   A43        1.91235  -0.00009  -0.00021  -0.00038  -0.00055   1.91180
   A44        2.23524   0.00020   0.00028   0.00154   0.00177   2.23701
   A45        2.13410  -0.00010  -0.00012  -0.00080  -0.00097   2.13313
   A46        1.91595  -0.00002  -0.00001  -0.00021  -0.00052   1.91543
   A47        2.17998   0.00002   0.00014   0.00031   0.00057   2.18055
   A48        2.18725   0.00000  -0.00008  -0.00014  -0.00011   2.18714
   A49        1.90407   0.00015   0.00001   0.00045   0.00015   1.90423
   A50        2.17585  -0.00018  -0.00026  -0.00064  -0.00080   2.17506
   A51        2.20325   0.00003   0.00026   0.00025   0.00061   2.20386
   A52        1.86643  -0.00005   0.00002  -0.00008   0.00013   1.86656
   A53        2.09902  -0.00048  -0.00101  -0.00380  -0.00630   2.09272
   A54        2.31492   0.00053   0.00060   0.00245   0.00397   2.31888
   A55        1.94778  -0.00007  -0.00002  -0.00041  -0.00043   1.94734
   A56        1.94771   0.00004   0.00004   0.00057   0.00061   1.94832
   A57        1.91543   0.00000  -0.00002  -0.00010  -0.00012   1.91530
   A58        1.89649   0.00000  -0.00005  -0.00029  -0.00034   1.89615
   A59        1.87594   0.00003   0.00011   0.00043   0.00055   1.87648
   A60        1.87778  -0.00001  -0.00007  -0.00020  -0.00026   1.87751
   A61        1.98465  -0.00009  -0.00001   0.00001  -0.00039   1.98425
   A62        1.90943  -0.00002   0.00016   0.00048   0.00086   1.91029
   A63        1.90598   0.00004  -0.00020  -0.00057  -0.00076   1.90521
   A64        1.90384   0.00004   0.00017   0.00035   0.00064   1.90448
   A65        1.90092   0.00005  -0.00033  -0.00070  -0.00091   1.90001
   A66        1.85454  -0.00001   0.00022   0.00045   0.00062   1.85516
   A67        2.31930  -0.00008   0.00012   0.00037  -0.00006   2.31924
   A68        2.13475   0.00009  -0.00016  -0.00042  -0.00002   2.13473
   A69        1.82905   0.00000   0.00002   0.00008   0.00008   1.82913
   A70        1.90751   0.00016   0.00002   0.00045   0.00061   1.90813
   A71        2.24607  -0.00011  -0.00018  -0.00046  -0.00071   2.24537
   A72        2.12960  -0.00005   0.00016   0.00001   0.00010   2.12969
   A73        1.91385  -0.00012   0.00000  -0.00020  -0.00032   1.91353
   A74        2.18440   0.00001  -0.00008  -0.00033  -0.00039   2.18401
   A75        2.18494   0.00011   0.00010   0.00053   0.00065   2.18559
   A76        1.90647  -0.00006  -0.00026  -0.00049  -0.00093   1.90554
   A77        2.16847  -0.00004   0.00006  -0.00018  -0.00005   2.16841
   A78        2.20822   0.00010   0.00020   0.00074   0.00101   2.20923
   A79        1.86784   0.00003   0.00020   0.00036   0.00059   1.86844
   A80        2.25298   0.00020   0.00166   0.00793   0.00853   2.26151
   A81        2.16203  -0.00024  -0.00190  -0.00878  -0.00987   2.15216
   A82        1.96197   0.00053   0.00107   0.00391   0.00452   1.96648
   A83        2.21548  -0.00116  -0.00287  -0.01561  -0.01893   2.19655
   A84        2.10405   0.00059   0.00147   0.00915   0.01018   2.11422
   A85        2.23776   0.00055   0.00901   0.03905   0.04628   2.28404
   A86        1.72117  -0.00003  -0.00248  -0.00998  -0.01075   1.71042
   A87        1.63987  -0.00013  -0.00852  -0.02948  -0.03776   1.60212
   A88        1.69504  -0.00036  -0.00448  -0.01846  -0.02312   1.67192
   A89        1.56277   0.00036  -0.00217  -0.00563  -0.00563   1.55714
   A90        2.74871  -0.00001   0.01669   0.05878   0.07534   2.82404
    D1        3.13973  -0.00005   0.00147   0.00193   0.00333  -3.14012
    D2        1.02867   0.00003   0.00107   0.00175   0.00287   1.03154
    D3       -0.99974  -0.00001   0.00139   0.00262   0.00402  -0.99572
    D4        1.05508  -0.00004   0.00150   0.00215   0.00358   1.05866
    D5       -1.05599   0.00004   0.00110   0.00197   0.00312  -1.05286
    D6       -3.08440   0.00000   0.00143   0.00283   0.00427  -3.08012
    D7       -1.05801  -0.00003   0.00160   0.00222   0.00375  -1.05426
    D8        3.11411   0.00004   0.00120   0.00203   0.00329   3.11740
    D9        1.08570   0.00001   0.00152   0.00290   0.00444   1.09014
   D10       -1.50994   0.00012   0.00947   0.04386   0.05366  -1.45628
   D11        1.55456   0.00015   0.00978   0.04902   0.05905   1.61361
   D12        0.60557   0.00010   0.00981   0.04393   0.05384   0.65941
   D13       -2.61312   0.00013   0.01012   0.04908   0.05923  -2.55389
   D14        2.63089   0.00009   0.00959   0.04281   0.05257   2.68346
   D15       -0.58779   0.00012   0.00991   0.04797   0.05796  -0.52983
   D16        3.06740  -0.00008   0.00057   0.00531   0.00562   3.07302
   D17       -0.03042  -0.00005   0.00261   0.01295   0.01554  -0.01488
   D18       -0.00799  -0.00012   0.00027   0.00076   0.00082  -0.00717
   D19       -3.10581  -0.00009   0.00231   0.00840   0.01074  -3.09507
   D20       -3.08028   0.00028  -0.00281   0.00496   0.00232  -3.07796
   D21        0.07532   0.00007  -0.00024  -0.00200  -0.00216   0.07315
   D22        0.00171   0.00028  -0.00260   0.00878   0.00627   0.00798
   D23       -3.12587   0.00007  -0.00003   0.00183   0.00179  -3.12409
   D24        0.01145  -0.00008   0.00214  -0.00997  -0.00758   0.00387
   D25       -2.99087   0.00010  -0.00030  -0.00402  -0.00401  -2.99488
   D26        3.11202  -0.00012   0.00018  -0.01731  -0.01716   3.09486
   D27        0.10970   0.00006  -0.00226  -0.01136  -0.01359   0.09611
   D28        0.00546  -0.00034   0.00408  -0.01550  -0.01137  -0.00591
   D29       -3.13773  -0.00020   0.00139  -0.00657  -0.00537   3.14009
   D30        3.13298  -0.00013   0.00150  -0.00851  -0.00686   3.12612
   D31       -0.01021   0.00001  -0.00119   0.00042  -0.00086  -0.01107
   D32       -0.01019   0.00025  -0.00377   0.01542   0.01147   0.00127
   D33        2.97926   0.00003  -0.00123   0.00867   0.00688   2.98614
   D34        3.13302   0.00011  -0.00104   0.00634   0.00536   3.13839
   D35       -0.16071  -0.00011   0.00150  -0.00040   0.00077  -0.15994
   D36        1.03022  -0.00007  -0.00606  -0.04691  -0.05299   0.97724
   D37        2.88359  -0.00036  -0.01057  -0.06499  -0.07626   2.80733
   D38       -0.58482  -0.00049   0.00221  -0.02046  -0.01778  -0.60260
   D39       -1.93749   0.00016  -0.00902  -0.03926  -0.04804  -1.98553
   D40       -0.08413  -0.00013  -0.01353  -0.05735  -0.07131  -0.15544
   D41        2.73065  -0.00026  -0.00075  -0.01282  -0.01283   2.71782
   D42       -1.04715  -0.00009   0.00392  -0.00209   0.00183  -1.04532
   D43        1.07268  -0.00010   0.00376   0.00074   0.00439   1.07707
   D44        3.09723   0.00002   0.00314  -0.00005   0.00320   3.10043
   D45       -3.12712  -0.00003   0.00405  -0.00122   0.00283  -3.12428
   D46       -1.00728  -0.00004   0.00389   0.00160   0.00539  -1.00190
   D47        1.01727   0.00009   0.00327   0.00082   0.00420   1.02147
   D48        1.06775  -0.00004   0.00315  -0.00315   0.00000   1.06775
   D49       -3.09561  -0.00004   0.00299  -0.00032   0.00256  -3.09305
   D50       -1.07106   0.00008   0.00237  -0.00111   0.00137  -1.06969
   D51        0.95393  -0.00047  -0.02868  -0.14302  -0.17185   0.78208
   D52       -2.16065  -0.00026  -0.03337  -0.13306  -0.16630  -2.32695
   D53       -1.16297  -0.00050  -0.02806  -0.14409  -0.17214  -1.33511
   D54        2.00565  -0.00029  -0.03274  -0.13413  -0.16660   1.83905
   D55        3.09279  -0.00049  -0.02828  -0.14556  -0.17412   2.91868
   D56       -0.02178  -0.00028  -0.03296  -0.13560  -0.16857  -0.19035
   D57       -3.10190  -0.00016   0.00118  -0.00679  -0.00491  -3.10682
   D58       -0.01871   0.00006   0.00000   0.00019   0.00030  -0.01842
   D59        0.01659  -0.00034   0.00519  -0.01530  -0.00964   0.00696
   D60        3.09978  -0.00013   0.00400  -0.00832  -0.00443   3.09536
   D61        3.10192   0.00043  -0.00448   0.01686   0.01178   3.11370
   D62       -0.04279   0.00001   0.00113   0.00163   0.00253  -0.04026
   D63       -0.01866   0.00060  -0.00812   0.02463   0.01616  -0.00250
   D64        3.11982   0.00018  -0.00251   0.00941   0.00690   3.12672
   D65       -0.00880  -0.00003  -0.00047   0.00072  -0.00019  -0.00899
   D66        3.06194  -0.00003  -0.00581  -0.01705  -0.02351   3.03842
   D67       -3.09602  -0.00024   0.00062  -0.00587  -0.00515  -3.10116
   D68       -0.02528  -0.00024  -0.00472  -0.02364  -0.02846  -0.05374
   D69        0.01393  -0.00064   0.00819  -0.02527  -0.01700  -0.00306
   D70       -3.13135  -0.00028   0.00457  -0.00962  -0.00466  -3.13600
   D71       -3.12453  -0.00022   0.00254  -0.00997  -0.00770  -3.13223
   D72        0.01337   0.00014  -0.00107   0.00568   0.00464   0.01802
   D73       -0.00318   0.00041  -0.00470   0.01493   0.01045   0.00727
   D74       -3.06156   0.00047   0.00166   0.03618   0.03868  -3.02288
   D75       -3.14102   0.00005  -0.00101  -0.00102  -0.00214   3.14003
   D76        0.08379   0.00011   0.00534   0.02023   0.02609   0.10988
   D77       -0.67999  -0.00017  -0.00365   0.00072  -0.00224  -0.68223
   D78       -2.54551  -0.00002   0.00003   0.01541   0.01622  -2.52929
   D79        0.97243  -0.00002  -0.01548  -0.03908  -0.05426   0.91817
   D80        2.36941  -0.00021  -0.01065  -0.02263  -0.03308   2.33633
   D81        0.50389  -0.00007  -0.00697  -0.00795  -0.01462   0.48927
   D82       -2.26135  -0.00006  -0.02248  -0.06243  -0.08510  -2.34645
   D83       -1.06219  -0.00002   0.00157   0.00166   0.00327  -1.05892
   D84        3.08776   0.00001   0.00123   0.00084   0.00207   3.08983
   D85        1.06473   0.00001   0.00099   0.00035   0.00128   1.06601
   D86        1.06347  -0.00003   0.00152   0.00139   0.00296   1.06644
   D87       -1.06976   0.00000   0.00118   0.00057   0.00176  -1.06800
   D88       -3.09279   0.00000   0.00094   0.00008   0.00097  -3.09182
   D89       -3.13982  -0.00002   0.00145   0.00144   0.00294  -3.13688
   D90        1.01012   0.00001   0.00111   0.00062   0.00174   1.01187
   D91       -1.01290   0.00001   0.00087   0.00013   0.00095  -1.01195
   D92        0.05687  -0.00017  -0.00356  -0.03286  -0.03656   0.02031
   D93       -3.10099   0.00001  -0.00653  -0.02980  -0.03657  -3.13756
   D94        2.19319  -0.00022  -0.00323  -0.03197  -0.03525   2.15795
   D95       -0.96467  -0.00005  -0.00620  -0.02891  -0.03526  -0.99993
   D96       -2.07285  -0.00019  -0.00305  -0.03163  -0.03465  -2.10750
   D97        1.05247  -0.00001  -0.00602  -0.02856  -0.03466   1.01781
   D98        3.12914  -0.00003  -0.00168  -0.00408  -0.00601   3.12313
   D99       -0.00963  -0.00009  -0.00205  -0.00698  -0.00903  -0.01866
   D100       0.00177  -0.00019   0.00092  -0.00675  -0.00600  -0.00423
   D101      -3.13701  -0.00024   0.00055  -0.00965  -0.00902   3.13716
   D102      -3.13640   0.00026  -0.00167   0.01367   0.01223  -3.12417
   D103       0.00482  -0.00001   0.00088   0.00128   0.00226   0.00709
   D104      -0.00714   0.00039  -0.00392   0.01600   0.01222   0.00508
   D105       3.13409   0.00012  -0.00137   0.00360   0.00225   3.13634
   D106       0.00418  -0.00008   0.00238  -0.00478  -0.00227   0.00192
   D107      -3.11039   0.00005   0.00385   0.01580   0.02008  -3.09031
   D108      -3.14000  -0.00003   0.00272  -0.00211   0.00051  -3.13949
   D109       0.02861   0.00010   0.00419   0.01847   0.02285   0.05146
   D110       0.01009  -0.00045   0.00560  -0.01972  -0.01418  -0.00409
   D111      -3.13890  -0.00018   0.00109  -0.01053  -0.00953   3.13476
   D112      -3.13114  -0.00019   0.00304  -0.00731  -0.00420  -3.13533
   D113       0.00306   0.00009  -0.00147   0.00187   0.00045   0.00351
   D114      -0.00868   0.00032  -0.00485   0.01491   0.01002   0.00133
   D115       3.10765   0.00021  -0.00617  -0.00402  -0.01025   3.09740
   D116       3.14052   0.00004  -0.00021   0.00546   0.00524  -3.13743
   D117      -0.02633  -0.00007  -0.00153  -0.01346  -0.01503  -0.04136
   D118      -1.38155  -0.00042  -0.00826  -0.04716  -0.05501  -1.43656
   D119       0.89611   0.00005  -0.00088  -0.01461  -0.01632   0.87979
   D120       2.75093   0.00010  -0.00387  -0.02806  -0.03238   2.71856
   D121       1.79117  -0.00027  -0.00660  -0.02365  -0.02966   1.76151
   D122      -2.21437   0.00019   0.00077   0.00890   0.00904  -2.20533
   D123      -0.35954   0.00024  -0.00221  -0.00455  -0.00702  -0.36656
   D124      -0.54762  -0.00040   0.02075   0.06516   0.08561  -0.46201
   D125      -2.78658  -0.00098   0.01237   0.02776   0.04059  -2.74599
   D126       1.61657  -0.00090   0.01691   0.04740   0.06416   1.68073
   D127       2.66146   0.00045   0.02837   0.11560   0.14366   2.80512
   D128       0.42251  -0.00012   0.01999   0.07819   0.09864   0.52114
   D129      -1.45753  -0.00004   0.02453   0.09783   0.12221  -1.33532
         Item               Value     Threshold  Converged?
 Maximum Force            0.002520     0.000015     NO 
 RMS     Force            0.000339     0.000010     NO 
 Maximum Displacement     0.661260     0.000060     NO 
 RMS     Displacement     0.135280     0.000040     NO 
 Predicted change in Energy=-3.535033D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384206   -2.648135    3.075850
      2          6           0       -3.227852   -3.230071    1.642732
      3          6           0       -2.027041   -2.683528    0.919183
      4          6           0       -1.848235   -1.515843    0.199487
      5          7           0       -0.762527   -3.292738    0.924584
      6          6           0        0.126876   -2.512558    0.246020
      7          7           0       -0.503755   -1.413694   -0.214377
      8          6           0       -2.046023    4.208505    2.700645
      9          6           0       -1.323899    4.870200    1.503872
     10          6           0       -0.519545    3.883858    0.699002
     11          6           0       -0.830346    2.614328    0.244149
     12          7           0        0.799270    4.099969    0.274612
     13          6           0        1.252213    3.002979   -0.400679
     14          7           0        0.279166    2.071614   -0.432006
     15          6           0        5.226606    0.279532    2.435484
     16          6           0        5.456893   -0.240407    1.001551
     17          6           0        4.204919   -0.283917    0.165243
     18          6           0        2.887241    0.069374    0.418810
     19          7           0        4.206479   -0.732034   -1.166167
     20          6           0        2.946872   -0.642155   -1.681524
     21          7           0        2.114122   -0.155670   -0.735779
     22          1           0       -4.269295   -3.079273    3.555313
     23          1           0       -3.509131   -1.559396    3.048734
     24          1           0       -2.515428   -2.879825    3.703916
     25          1           0       -4.126230   -2.996735    1.059940
     26          1           0       -3.167526   -4.325284    1.691314
     27          1           0       -2.576837   -0.748138    0.003991
     28          1           0       -0.548083   -4.183439    1.360687
     29          1           0        1.166966   -2.752358    0.104523
     30          1           0       -2.735455    3.430531    2.365310
     31          1           0       -2.630725    4.956026    3.245602
     32          1           0       -1.332880    3.762195    3.396560
     33          1           0       -2.067915    5.346452    0.859116
     34          1           0       -0.673114    5.671360    1.863912
     35          1           0       -1.739048    2.056815    0.396221
     36          1           0        1.329935    4.949410    0.436580
     37          1           0        2.237031    2.910181   -0.826730
     38          1           0        4.835735    1.304693    2.434990
     39          1           0        4.530500   -0.360828    2.990830
     40          1           0        6.174555    0.288808    2.981903
     41          1           0        5.897265   -1.247199    1.043386
     42          1           0        6.197543    0.399783    0.499977
     43          1           0        2.457883    0.458069    1.326748
     44          1           0        5.023067   -1.062966   -1.670211
     45          1           0        2.682322   -0.919573   -2.690237
     46          8           0       -1.494415    0.586114   -1.978556
     47          1           0       -2.163805   -0.071485   -2.225914
     48          1           0       -1.697335    1.476525   -2.321480
     49         27           0        0.231887    0.205371   -1.054900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554646   0.000000
     3  C    2.548404   1.504718   0.000000
     4  C    3.451775   2.631516   1.383265   0.000000
     5  N    3.452052   2.568558   1.403625   2.204968   0.000000
     6  C    4.511543   3.704029   2.263126   2.212842   1.363880
     7  N    4.543835   3.764144   2.284259   1.410441   2.212465
     8  C    6.996072   7.605808   7.118574   6.250045   7.814756
     9  C    7.952442   8.322182   7.608882   6.538952   8.202700
    10  C    7.518152   7.670302   6.741779   5.583162   7.184251
    11  C    6.498788   6.470013   5.473119   4.253987   5.946514
    12  N    8.419342   8.474606   7.376947   6.209048   7.583785
    13  C    8.094302   7.943388   6.695663   5.512960   6.741777
    14  N    6.928303   6.686671   5.454877   4.218349   5.630429
    15  C    9.117422   9.188233   7.980870   7.633900   7.135380
    16  C    9.394940   9.207280   7.873049   7.458883   6.928480
    17  C    8.464985   8.130736   6.720408   6.177336   5.857057
    18  C    7.333195   7.055400   5.654998   4.998574   4.988026
    19  N    8.904193   8.330629   6.856660   6.256111   5.968204
    20  C    8.169401   7.474972   5.972495   5.224422   5.251384
    21  N    7.139503   6.606507   5.126226   4.292442   4.568710
    22  H    1.095056   2.182959   3.483317   4.423507   4.389046
    23  H    1.096217   2.201616   2.827588   3.298285   3.880764
    24  H    1.096778   2.208778   2.834041   3.819242   3.311774
    25  H    2.176239   1.095982   2.127089   2.850033   3.379415
    26  H    2.185571   1.097949   2.142954   3.443695   2.727278
    27  H    3.701101   3.044549   2.210337   1.076313   3.257944
    28  H    3.652744   2.858255   2.152202   3.186668   1.014653
    29  H    5.436250   4.680675   3.296982   3.260280   2.165052
    30  H    6.154342   6.717752   6.322567   5.472163   7.153355
    31  H    7.643285   8.362891   8.008711   7.195568   8.770371
    32  H    6.738183   7.453765   6.940216   6.192297   7.497203
    33  H    8.399997   8.690009   8.030309   6.897424   8.737502
    34  H    8.833618   9.263426   8.516442   7.470415   9.013622
    35  H    5.658932   5.632183   4.777791   3.579736   5.463559
    36  H    9.322637   9.440981   8.352481   7.208084   8.517602
    37  H    8.816082   8.582883   7.247076   6.110009   7.109195
    38  H    9.143466   9.285106   8.080921   7.591334   7.399881
    39  H    8.239028   8.381047   7.258650   7.057897   6.393872
    40  H   10.000219  10.128235   8.964138   8.681230   8.073607
    41  H    9.604126   9.357284   8.054384   7.795967   6.967867
    42  H   10.379539  10.164634   8.793538   8.276137   7.890346
    43  H    6.843819   6.784526   5.490927   4.869260   4.959972
    44  H    9.783665   9.151480   7.683437   7.135521   6.721453
    45  H    8.546254   7.683956   6.190118   5.406662   5.528637
    46  O    6.291160   5.539115   4.401266   3.047504   4.899936
    47  H    6.019734   5.106396   4.090612   2.840480   4.718653
    48  H    6.999251   6.341096   5.283621   3.915650   5.844370
    49  Co   6.187222   5.572187   4.164793   2.977074   4.140529
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348021   0.000000
     8  C    7.477925   6.518057   0.000000
     9  C    7.628372   6.566000   1.546470   0.000000
    10  C    6.444935   5.375739   2.538130   1.505879   0.000000
    11  C    5.215481   4.067170   3.170748   2.630486   1.383905
    12  N    6.646687   5.686605   3.740737   2.571416   1.402171
    13  C    5.666194   4.756589   4.685068   3.708124   2.263708
    14  N    4.636544   3.578785   4.448181   3.761586   2.280646
    15  C    6.212630   6.536499   8.270326   8.053028   7.001771
    16  C    5.843165   6.195515   8.886703   8.505867   7.267662
    17  C    4.647988   4.857172   8.104591   7.676241   6.322643
    18  C    3.783628   3.754899   6.832003   6.477576   5.122010
    19  N    4.669871   4.853542   8.857480   8.312594   6.864446
    20  C    3.894382   3.828136   8.225650   7.666309   6.178005
    21  N    3.235428   2.950892   6.939873   6.488096   5.031161
    22  H    5.531628   5.582473   7.667145   8.722265   8.408587
    23  H    4.688739   4.438627   5.960750   6.964306   6.639871
    24  H    4.367345   4.642132   7.174351   8.143883   7.665537
    25  H    4.357271   4.153580   7.676892   8.362943   7.776954
    26  H    4.028391   4.382315   8.666145   9.380353   8.682540
    27  H    3.237564   2.188222   5.667629   5.948548   5.115748
    28  H    2.118938   3.186578   8.629255   9.087947   8.094438
    29  H    1.076714   2.164492   8.094243   8.140392   6.872924
    30  H    6.928538   5.924677   1.092250   2.192536   2.809332
    31  H    8.507738   7.554389   1.094369   2.179171   3.477326
    32  H    7.171423   6.365229   1.091818   2.193177   2.820131
    33  H    8.182728   7.021294   2.164862   1.093657   2.135946
    34  H    8.380577   7.385524   2.173694   1.093163   2.139103
    35  H    4.937955   3.734061   3.167708   3.051947   2.217419
    36  H    7.560729   6.653966   4.131831   2.861507   2.150545
    37  H    5.916895   5.155849   5.698471   4.685468   3.297669
    38  H    6.444870   6.551254   7.474042   7.177807   6.192316
    39  H    5.617458   6.060166   8.013344   7.990537   6.983752
    40  H    7.204660   7.597009   9.111589   8.910699   7.933915
    41  H    5.961067   6.525546   9.777886   9.475222   8.223248
    42  H    6.737894   6.978997   9.343751   8.807072   7.569522
    43  H    3.927619   3.827514   6.019845   5.813789   4.582049
    44  H    5.453984   5.726100   9.841993   9.249932   7.797742
    45  H    4.205890   4.065111   8.815670   8.195232   6.694165
    46  O    4.144766   2.844814   5.943140   5.523566   4.358303
    47  H    4.161311   2.933184   6.527110   6.247960   5.186855
    48  H    5.082576   3.770661   5.727743   5.127359   4.038038
    49  Co   3.015055   1.966982   5.942902   5.543322   4.143922
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205381   0.000000
    13  C    2.214476   1.365490   0.000000
    14  N    1.408098   2.209987   1.347309   0.000000
    15  C    6.851269   6.234294   5.590777   5.992597   0.000000
    16  C    6.946405   6.407867   5.492280   5.848879   1.542573
    17  C    5.810330   5.552375   4.454484   4.617008   2.552511
    18  C    4.508630   4.541599   3.457010   3.396308   3.095766
    19  N    6.209407   6.085489   4.823275   4.880904   3.877605
    20  C    5.346052   5.561151   4.218938   4.005308   4.795461
    21  N    4.159692   4.567296   3.291237   2.901746   4.464736
    22  H    7.430160   9.380558   9.117605   7.944737  10.134482
    23  H    5.697505   7.634559   7.442051   6.296903   8.948231
    24  H    6.707847   8.453690   8.102481   7.030815   8.457515
    25  H    6.558384   8.674129   8.188873   6.879069  10.005079
    26  H    7.464242   9.419523   8.809879   7.570236   9.603102
    27  H    3.796589   5.914007   5.375524   4.037059   8.237839
    28  H    6.894633   8.462256   7.614991   6.559252   7.377014
    29  H    5.728007   6.864293   5.778097   4.934243   5.577312
    30  H    2.965629   4.160943   4.871857   4.331233   8.563186
    31  H    4.211132   4.617844   5.673356   5.505643   9.179518
    32  H    3.392320   3.795618   4.655979   4.484939   7.488622
    33  H    3.061742   3.180584   4.254668   4.230881   9.020458
    34  H    3.463206   2.676389   3.994435   4.374500   8.012815
    35  H    1.076887   3.260724   3.236961   2.181597   7.472460
    36  H    3.186918   1.014588   2.120292   3.184379   6.402142
    37  H    3.262378   2.166958   1.077032   2.166157   5.147807
    38  H    6.214451   5.364127   4.875124   5.437845   1.097149
    39  H    6.718220   6.418616   5.793505   5.975485   1.096829
    40  H    7.872228   7.123768   6.560339   7.041931   1.094197
    41  H    7.798136   7.427839   6.459555   6.689869   2.172240
    42  H    7.372982   6.548551   5.660751   6.220192   2.168724
    43  H    4.078470   4.137804   3.303666   3.231648   2.987809
    44  H    7.172845   6.948287   5.688845   5.819221   4.324402
    45  H    5.782552   6.126338   4.761691   4.452186   5.846730
    46  O    3.081405   4.762871   3.984331   2.782825   8.046730
    47  H    3.884961   5.695039   4.944996   3.712019   8.744714
    48  H    2.937469   4.455916   3.836583   2.798356   8.485426
    49  Co   2.935804   4.154206   3.048882   1.968018   6.093890
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506235   0.000000
    18  C    2.653048   1.387583   0.000000
    19  N    2.550340   1.404801   2.212419   0.000000
    20  C    3.696011   2.263087   2.218386   1.363921   0.000000
    21  N    3.768238   2.280289   1.407634   2.212553   1.350768
    22  H   10.448904   9.545621   8.424229   9.982016   9.243218
    23  H    9.290871   8.333543   7.105137   8.830661   8.055846
    24  H    8.821973   8.026457   6.976999   8.574074   7.990423
    25  H    9.971811   8.807265   7.681201   8.917313   7.942824
    26  H    9.567789   8.544851   7.588971   8.686345   7.894767
    27  H    8.111334   6.799537   5.540446   6.883524   5.776119
    28  H    7.192789   6.263097   5.547522   6.395549   5.831849
    29  H    5.051538   3.914849   3.319682   3.864583   3.288007
    30  H    9.080209   8.173507   6.833809   8.831123   8.077901
    31  H    9.871588   9.147221   7.894179   9.927996   9.312668
    32  H    8.237591   7.581533   6.349278   8.467648   7.968783
    33  H    9.373154   8.457598   7.252240   8.967597   8.213791
    34  H    8.559769   7.883274   6.793136   8.602050   8.095362
    35  H    7.577943   6.392426   5.035174   6.750409   5.793039
    36  H    6.654710   5.977196   5.122526   6.566743   6.194065
    37  H    4.861720   3.880574   3.169279   4.154476   3.722047
    38  H    2.197253   2.841367   3.063923   4.184801   4.929879
    39  H    2.197711   2.845323   3.082314   4.186097   4.941449
    40  H    2.171843   3.484402   4.174210   4.703396   5.747363
    41  H    1.099686   2.136138   3.344205   2.829537   4.061531
    42  H    1.099991   2.133083   3.327741   2.832205   4.051104
    43  H    3.096399   2.225258   1.076932   3.269336   3.240263
    44  H    2.828978   2.155266   3.194989   1.015082   2.118442
    45  H    4.667848   3.297897   3.268973   2.163565   1.079096
    46  O    7.608210   6.151035   5.021284   5.907426   4.617565
    47  H    8.277687   6.806129   5.703286   6.491525   5.171174
    48  H    8.073002   6.642254   5.523368   6.408393   5.144609
    49  Co   5.632796   4.184869   3.039937   4.085154   2.912405
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.228544   0.000000
    23  H    6.921991   1.773273   0.000000
    24  H    6.968833   1.771415   1.777706   0.000000
    25  H    7.087895   2.500833   2.530229   3.098219   0.000000
    26  H    7.153479   2.498186   3.099906   2.562255   1.755787
    27  H    4.785746   4.572799   3.285997   4.270515   2.927770
    28  H    5.263595   4.459034   4.301501   3.325744   3.781779
    29  H    2.888944   6.447306   5.653090   5.150913   5.384280
    30  H    6.782034   6.793108   5.095588   6.454523   6.704327
    31  H    8.030841   8.206514   6.577316   7.850090   8.382128
    32  H    6.656403   7.446705   5.759894   6.753467   7.677613
    33  H    7.092705   9.116381   7.386628   8.715778   8.595684
    34  H    6.962855   9.610772   7.856884   8.938820   9.365162
    35  H    4.585131   6.539222   4.821412   5.992831   5.628280
    36  H    5.296340  10.273151   8.520826   9.314463   9.659169
    37  H    3.069661   9.869556   8.247104   8.754244   8.884947
    38  H    4.426467  10.167392   8.844008   8.553360  10.035431
    39  H    4.446188   9.227404   8.128690   7.516578   9.252855
    40  H    5.523209  10.988484   9.858707   9.277788  10.981572
    41  H    4.320768  10.631332   9.622847   8.973143  10.175049
    42  H    4.302319  11.445243  10.225168   9.845654  10.882563
    43  H    2.179188   7.920493   6.529982   6.444089   7.440256
    44  H    3.187211  10.849866   9.762853   9.434571   9.741808
    45  H    2.174007   9.591464   8.466361   8.470206   8.045795
    46  O    3.887966   7.194354   5.825456   6.733920   5.384767
    47  H    4.530810   6.848537   5.643199   6.570638   4.817161
    48  H    4.439111   7.868098   6.429512   7.480137   6.110940
    49  Co   1.942935   7.232122   5.826614   6.301785   5.806825
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.998993   0.000000
    28  H    2.644034   4.213996   0.000000
    29  H    4.876455   4.247712   2.562681   0.000000
    30  H    7.797026   4.802319   7.985387   7.652984   0.000000
    31  H    9.425852   6.561131   9.561387   9.149209   1.764375
    32  H    8.466469   5.779278   8.239768   7.715318   1.772201
    33  H    9.769553   6.175296   9.663348   8.753547   2.526853
    34  H   10.304599   6.949347   9.868431   8.800021   3.086416
    35  H    6.667008   2.953557   6.425680   5.626557   2.599469
    36  H   10.383711   6.921854   9.369624   7.710645   4.749146
    37  H    9.375592   6.103009   7.928499   5.837518   5.931737
    38  H    9.813352   8.066604   7.762681   5.945638   7.864284
    39  H    8.755870   7.719162   6.562144   5.036224   8.219476
    40  H   10.499045   9.302155   8.235484   6.527171   9.467782
    41  H    9.595043   8.552182   7.089760   5.052000   9.907195
    42  H   10.556990   8.863039   8.200623   5.949712   9.615787
    43  H    7.393145   5.343503   5.529971   3.669760   6.073294
    44  H    9.435485   7.788492   7.068339   4.568724   9.832172
    45  H    8.063348   5.911599   6.123588   3.669617   8.592687
    46  O    6.355239   2.623425   5.898705   4.750533   5.338545
    47  H    5.869150   2.366628   5.690556   4.869501   5.802607
    48  H    7.205897   3.336235   6.849403   5.654481   5.182841
    49  Co   6.294802   3.149501   5.070016   3.311615   5.559192
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769866   0.000000
    33  H    2.482842   3.080385   0.000000
    34  H    2.500602   2.535589   1.749471   0.000000
    35  H    4.161669   3.474958   3.338284   4.044164   0.000000
    36  H    4.855664   4.154702   3.446964   2.563336   4.217510
    37  H    6.668165   5.595210   5.225902   4.830384   4.246533
    38  H    8.350889   6.709377   8.153501   7.052753   6.924596
    39  H    8.922835   7.179356   8.980887   8.045796   7.203070
    40  H    9.969224   8.282387   9.900722   8.781364   8.510976
    41  H   10.772947   9.105298  10.341871   9.576513   8.345574
    42  H   10.307091   8.740896   9.639310   8.766742   8.108390
    43  H    7.057446   5.437945   6.678159   6.104923   4.586512
    44  H   10.907521   9.452640   9.887374   9.501981   7.728478
    45  H    9.898753   8.665442   8.627035   8.685598   6.159027
    46  O    6.905010   6.245435   5.571544   6.426416   2.803992
    47  H    7.445225   6.855637   6.235436   7.206185   3.403773
    48  H    6.631030   6.168720   5.022934   6.013583   2.779276
    49  Co   7.018376   5.908891   5.948384   6.262230   3.068905
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564611   0.000000
    38  H    5.437668   4.468744   0.000000
    39  H    6.705702   5.525691   1.782158   0.000000
    40  H    7.188200   6.073004   1.767364   1.767773   0.000000
    41  H    7.721832   5.846235   3.094440   2.538944   2.488786
    42  H    6.663087   4.873182   2.533309   3.092233   2.484512
    43  H    4.715592   3.270947   2.756657   2.781278   4.072081
    44  H    7.363861   4.925378   4.742739   4.739295   4.979496
    45  H    6.786081   4.282284   5.987696   6.000207   6.769716
    46  O    5.731334   4.544412   7.750261   7.867090   9.138252
    47  H    6.671168   5.496854   8.521235   8.491870   9.837653
    48  H    5.369562   4.446221   8.082978   8.389424   9.565730
    49  Co   5.092753   3.374709   5.880753   5.930142   7.184570
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760116   0.000000
    43  H    3.849362   3.830405   0.000000
    44  H    2.856882   2.868578   4.227940   0.000000
    45  H    4.937929   4.926961   4.252580   2.557363   0.000000
    46  O    8.193297   8.083567   5.153842   6.729942   4.496523
    47  H    8.777897   8.807083   5.853360   7.276192   4.941639
    48  H    8.741793   8.452756   5.622513   7.213665   5.005862
    49  Co   6.213636   6.168021   3.269733   4.994266   3.153483
                   46         47         48         49
    46  O    0.000000
    47  H    0.970415   0.000000
    48  H    0.975502   1.619587   0.000000
    49  Co   1.994549   2.680907   2.634759   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.946054   -1.369488    2.182285
      2          6           0       -4.772250   -2.073774    0.807259
      3          6           0       -3.364772   -1.988283    0.282022
      4          6           0       -2.711966   -0.992356   -0.421822
      5          7           0       -2.381064   -2.963277    0.509766
      6          6           0       -1.195793   -2.555201   -0.027611
      7          7           0       -1.360515   -1.350092   -0.608765
      8          6           0       -1.423355    4.668090    1.893755
      9          6           0       -0.354629    4.979110    0.820135
     10          6           0        0.199287    3.733494    0.180376
     11          6           0       -0.432888    2.597320   -0.293601
     12          7           0        1.565177    3.490912   -0.023545
     13          6           0        1.735506    2.260933   -0.591613
     14          7           0        0.530123    1.684511   -0.764908
     15          6           0        4.141450   -1.363287    2.920261
     16          6           0        4.404487   -2.032304    1.555431
     17          6           0        3.346664   -1.739327    0.523967
     18          6           0        2.191581   -0.970826    0.547972
     19          7           0        3.403780   -2.260754   -0.779228
     20          6           0        2.333607   -1.815792   -1.498267
     21          7           0        1.570400   -1.023879   -0.714071
     22          1           0       -5.984509   -1.463194    2.516917
     23          1           0       -4.706822   -0.301975    2.112464
     24          1           0       -4.303827   -1.817088    2.950478
     25          1           0       -5.448419   -1.611981    0.078754
     26          1           0       -5.077161   -3.125466    0.887653
     27          1           0       -3.115135   -0.050354   -0.751274
     28          1           0       -2.534243   -3.841886    0.993608
     29          1           0       -0.280252   -3.120575    0.010466
     30          1           0       -2.268412    4.125161    1.464668
     31          1           0       -1.810101    5.599516    2.318628
     32          1           0       -1.006112    4.071487    2.707412
     33          1           0       -0.798742    5.617509    0.051177
     34          1           0        0.458094    5.557969    1.266688
     35          1           0       -1.484948    2.367657   -0.283075
     36          1           0        2.311104    4.138928    0.206797
     37          1           0        2.689765    1.831356   -0.846274
     38          1           0        4.107659   -0.270069    2.833844
     39          1           0        3.200514   -1.709045    3.365372
     40          1           0        4.947817   -1.613833    3.616153
     41          1           0        4.484238   -3.120752    1.690447
     42          1           0        5.378887   -1.696846    1.170732
     43          1           0        1.779345   -0.401472    1.363864
     44          1           0        4.135648   -2.868228   -1.133820
     45          1           0        2.148677   -2.068248   -2.530990
     46          8           0       -1.374109    0.726064   -2.553594
     47          1           0       -2.174785    0.297106   -2.895089
     48          1           0       -1.224287    1.607548   -2.943651
     49         27           0       -0.023396   -0.111612   -1.348564
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1974860      0.1752914      0.1211550
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2189.3332302237 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13227 LenP2D=   52303.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998353    0.002214   -0.003988    0.057187 Ang=   6.58 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.1645 S= 0.6893
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  3.47D-03 DF= -5.24D-07 DXR=  1.70D-02 DFR=  2.91D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.52D-02 DF= -2.55D-06 DXR=  4.82D-02 DFR=  2.33D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
     Minimum is close to point  4 DX= -1.13D-01 DF= -7.13D-06 DXR=  9.55D-02 DFR=  5.06D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.01D-04 Max=6.13D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.14D-05 Max=1.78D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.95D-05 Max=1.29D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.74D-05 Max=7.36D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.71D-05 Max=8.94D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.33D-05 Max=5.71D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.12D-05 Max=7.04D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.75D-06 Max=5.41D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=8.69D-06 Max=4.03D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.27D-06 Max=2.82D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.18D-06 Max=2.13D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.87D-06 Max=1.80D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.00D-06 Max=7.42D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.91D-06 Max=7.54D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.41D-06 Max=7.82D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.05D-06 Max=4.65D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.40D-07 Max=2.51D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.60D-07 Max=3.31D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.71D-07 Max=3.20D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=4.25D-07 Max=2.29D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.78D-07 Max=1.22D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.54D-07 Max=7.13D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.23D-07 Max=6.83D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.95D-08 Max=3.47D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.55D-08 Max=2.46D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.94D-08 Max=1.24D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.24D-08 Max=8.64D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.46D-08 Max=6.08D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=9.25D-09 Max=5.10D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=6.63D-09 Max=4.33D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=2.37D-09 Max=6.50D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
     Minimum is close to point  2 DX=  5.53D-02 DF= -6.51D-07 DXR=  5.24D-02 DFR=  2.75D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.36D-06 Max=6.62D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.71D-06 Max=3.33D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.27D-06 Max=4.42D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.23D-06 Max=1.32D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.53D-06 Max=1.38D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.93D-06 Max=9.93D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.67D-06 Max=1.13D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.08D-06 Max=5.09D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.17D-07 Max=2.16D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.99D-07 Max=1.64D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.47D-07 Max=2.70D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.73D-07 Max=1.32D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.39D-07 Max=9.67D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.39D-07 Max=5.02D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.07D-07 Max=4.54D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.84D-08 Max=3.70D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=8.48D-08 Max=3.40D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.04D-08 Max=2.90D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.32D-08 Max=1.89D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.00D-08 Max=1.79D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.48D-08 Max=6.07D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.00D-08 Max=4.02D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.41D-09 Max=2.65D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.91D-09 Max=2.05D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.92D-09 Max=1.35D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.47D-09 Max=9.21D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.28D-09 Max=7.40D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=6.63D-10 Max=2.30D-08 NDo=     1
 Linear equations converged to 3.395D-09 3.395D-08 after    27 iterations.
     Minimum is close to point  2 DX=  1.01D-01 DF= -2.44D-08 DXR=  9.14D-02 DFR=  8.43D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.29D-07 Max=6.36D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.44D-07 Max=3.94D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.79D-07 Max=2.81D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.02D-07 Max=1.17D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.25D-07 Max=1.74D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.82D-07 Max=8.25D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.46D-07 Max=9.90D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.48D-08 Max=4.97D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.61D-08 Max=2.19D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.60D-08 Max=1.74D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.95D-08 Max=1.83D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.44D-08 Max=1.25D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.09D-08 Max=1.06D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.15D-08 Max=5.82D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.87D-09 Max=5.19D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.00D-09 Max=2.64D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.89D-09 Max=2.35D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.34D-09 Max=2.03D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.09D-09 Max=2.01D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.67D-09 Max=1.67D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.05D-09 Max=4.80D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.20D-10 Max=2.81D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.69D-10 Max=1.75D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.40D-10 Max=1.75D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.38D-10 Max=1.61D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.45D-10 Max=6.09D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.10D-10 Max=5.80D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=6.53D-11 Max=3.70D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=4.04D-11 Max=1.72D-09 NDo=     1
 Linear equations converged to 3.562D-10 3.562D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53601411     a.u. after   12 cycles
            Convg  =    0.2355D-06                   112 Fock formations.
              S**2 =  1.0894                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0894 S= 0.6573
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0894,   after     0.7518
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13227 LenP2D=   52303.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000015265   -0.000063121   -0.000012743
      3        6          -0.000008077   -0.000523920    0.000202200
      4        6           0.000472171    0.000127270    0.000028423
      5        7          -0.000131563    0.000181002    0.000200660
      6        6          -0.000287236   -0.000425618   -0.000680250
      7        7           0.000513488    0.000147849    0.000410159
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000407747   -0.001591744   -0.000136066
     10        6          -0.000011424    0.000040807    0.000953979
     11        6          -0.000332878   -0.000628494    0.000853959
     12        7          -0.000248160    0.000783997   -0.001054468
     13        6           0.000227366   -0.000409473    0.000568929
     14        7           0.000678162    0.000138246   -0.001586306
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000035163    0.000133436    0.000144330
     17        6           0.000271297   -0.000153634   -0.000318157
     18        6          -0.000626009    0.000125207    0.000209823
     19        7           0.000169986    0.000529410   -0.000156693
     20        6           0.000014098   -0.000507106    0.000386563
     21        7           0.000487127   -0.001155211   -0.001270765
     22        1          -0.000027324    0.000022255   -0.000023896
     23        1           0.000001479    0.000071519    0.000002512
     24        1          -0.000049310   -0.000001051   -0.000013441
     25        1           0.000014306   -0.000105118   -0.000066090
     26        1           0.000069001    0.000015664    0.000150877
     27        1          -0.000398883    0.000457833   -0.000026475
     28        1           0.000085009   -0.000268901    0.000070771
     29        1           0.000150681   -0.000143385    0.000044870
     30        1          -0.002333297   -0.002023782   -0.000524769
     31        1          -0.000124408    0.000247952    0.000013225
     32        1           0.001701943   -0.001085414    0.001956040
     33        1          -0.001619771    0.001518437   -0.002239309
     34        1           0.002134233    0.001969057    0.001124269
     35        1           0.000005633   -0.000013928   -0.000137674
     36        1           0.000147349    0.000303570   -0.000105691
     37        1           0.000153502    0.000094808   -0.000205150
     38        1           0.000015893   -0.000005326   -0.000080228
     39        1          -0.000005038   -0.000067157   -0.000036198
     40        1           0.000056712   -0.000034722    0.000041424
     41        1          -0.000006756   -0.000008172    0.000219745
     42        1           0.000100812   -0.000173953   -0.000092164
     43        1           0.000020878   -0.000145745    0.000027329
     44        1           0.000040210    0.000064896   -0.000032592
     45        1           0.000012770   -0.000076173    0.000033857
     46        8           0.003457325    0.003061979    0.002207879
     47        1          -0.002861550   -0.004918429   -0.002953160
     48        1          -0.000258441    0.001238166   -0.000354619
     49       27          -0.001735322    0.001817945    0.002270553
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004918429 RMS     0.000960078

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006059609 RMS     0.000614935
 Search for a local minimum.
 Step number  21 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   20   21
 DE= -2.85D-04 DEPred=-3.54D-04 R= 8.05D-01
 TightC=F SS=  1.41D+00  RLast= 5.60D-01 DXNew= 1.4668D+00 1.6804D+00
 Trust test= 8.05D-01 RLast= 5.60D-01 DXMaxT set to 1.47D+00
 ITU=  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00119   0.00230   0.00230   0.00233   0.00516
     Eigenvalues ---    0.00692   0.00778   0.00873   0.01047   0.01287
     Eigenvalues ---    0.01421   0.01451   0.01469   0.01592   0.01678
     Eigenvalues ---    0.01841   0.01851   0.01866   0.01920   0.01936
     Eigenvalues ---    0.02022   0.02070   0.02142   0.02164   0.02265
     Eigenvalues ---    0.02280   0.02313   0.02739   0.02816   0.03782
     Eigenvalues ---    0.03980   0.04069   0.04090   0.04313   0.04964
     Eigenvalues ---    0.05297   0.05313   0.05344   0.05353   0.05393
     Eigenvalues ---    0.05411   0.05546   0.05567   0.05570   0.06579
     Eigenvalues ---    0.08229   0.09308   0.09460   0.09499   0.09674
     Eigenvalues ---    0.10126   0.11576   0.11912   0.12264   0.12907
     Eigenvalues ---    0.12957   0.13068   0.14247   0.15693   0.15978
     Eigenvalues ---    0.15992   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16009   0.16026   0.16034   0.16053
     Eigenvalues ---    0.16066   0.16115   0.16471   0.21776   0.22240
     Eigenvalues ---    0.22669   0.22765   0.22785   0.23330   0.23488
     Eigenvalues ---    0.23658   0.24204   0.24317   0.24813   0.24942
     Eigenvalues ---    0.25118   0.27397   0.27981   0.28019   0.31788
     Eigenvalues ---    0.31990   0.32161   0.33711   0.33718   0.33763
     Eigenvalues ---    0.33823   0.33843   0.34003   0.34019   0.34025
     Eigenvalues ---    0.34085   0.34099   0.34170   0.34238   0.34257
     Eigenvalues ---    0.34402   0.35581   0.35995   0.36196   0.36312
     Eigenvalues ---    0.36337   0.36366   0.38742   0.39544   0.39683
     Eigenvalues ---    0.40522   0.42778   0.43009   0.43096   0.45315
     Eigenvalues ---    0.45420   0.45485   0.45571   0.45630   0.45718
     Eigenvalues ---    0.47825   0.49444   0.49632   0.50025   0.54233
     Eigenvalues ---    0.54598   0.54961   0.594301000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19
 RFO step:  Lambda=-1.92867799D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.79718    0.14468    0.05814
 Iteration  1 RMS(Cart)=  0.04503990 RMS(Int)=  0.00084610
 Iteration  2 RMS(Cart)=  0.00126391 RMS(Int)=  0.00007481
 Iteration  3 RMS(Cart)=  0.00000134 RMS(Int)=  0.00007481
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007481
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00002   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00425  -0.00013  -0.00001   0.00000   0.00000  -5.00425
    Z1        5.81251   0.00014   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00035   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95292  -0.00125   0.00001   0.00000   0.00000   7.95292
    Z8        5.10348  -0.00011   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00000   0.00000   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00005   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93786  -0.00007   0.00010  -0.00044  -0.00036   2.93750
    R2        2.06936   0.00000   0.00000  -0.00005  -0.00005   2.06930
    R3        2.07155   0.00007  -0.00002   0.00014   0.00015   2.07170
    R4        2.07261  -0.00005   0.00008  -0.00023  -0.00017   2.07244
    R5        2.84351  -0.00011  -0.00032   0.00075   0.00044   2.84395
    R6        2.07111   0.00000  -0.00009   0.00020   0.00011   2.07121
    R7        2.07482  -0.00001   0.00003  -0.00007  -0.00004   2.07478
    R8        2.61399   0.00040  -0.00002   0.00046   0.00048   2.61447
    R9        2.65247  -0.00004   0.00043  -0.00091  -0.00050   2.65197
   R10        2.66535  -0.00006  -0.00022   0.00014  -0.00005   2.66530
   R11        2.03394   0.00060   0.00029   0.00032   0.00061   2.03455
   R12        2.57736   0.00022  -0.00027   0.00109   0.00079   2.57815
   R13        1.91742   0.00028   0.00009   0.00004   0.00014   1.91755
   R14        2.54739   0.00037   0.00042  -0.00068  -0.00025   2.54714
   R15        2.03469   0.00017   0.00010   0.00007   0.00017   2.03486
   R16        3.71706   0.00021  -0.00061   0.00216   0.00157   3.71863
   R17        2.92240   0.00240   0.00181  -0.00050   0.00130   2.92370
   R18        2.06405   0.00308   0.00115   0.00181   0.00297   2.06703
   R19        2.06806   0.00024   0.00032  -0.00052  -0.00025   2.06780
   R20        2.06324   0.00280   0.00122   0.00124   0.00252   2.06575
   R21        2.84570   0.00044   0.00034  -0.00047  -0.00006   2.84563
   R22        2.06671   0.00308   0.00106   0.00201   0.00307   2.06978
   R23        2.06578   0.00308   0.00131   0.00148   0.00280   2.06857
   R24        2.61520   0.00082   0.00044  -0.00049   0.00001   2.61521
   R25        2.64972   0.00052   0.00033  -0.00050  -0.00017   2.64955
   R26        2.66092   0.00082  -0.00001   0.00147   0.00152   2.66244
   R27        2.03502  -0.00002   0.00030  -0.00103  -0.00073   2.03429
   R28        2.58040   0.00049   0.00012   0.00020   0.00031   2.58072
   R29        1.91729   0.00031   0.00014  -0.00015  -0.00001   1.91729
   R30        2.54605   0.00029   0.00039  -0.00135  -0.00097   2.54507
   R31        2.03530   0.00021   0.00017  -0.00013   0.00004   2.03534
   R32        3.71902   0.00044   0.00169   0.00019   0.00193   3.72095
   R33        2.91504  -0.00008  -0.00015   0.00018   0.00000   2.91504
   R34        2.07331  -0.00001  -0.00002  -0.00004  -0.00002   2.07330
   R35        2.07271   0.00002   0.00006  -0.00009  -0.00003   2.07268
   R36        2.06773   0.00007   0.00003  -0.00003  -0.00002   2.06771
   R37        2.84637   0.00022   0.00010   0.00011   0.00023   2.84660
   R38        2.07811   0.00001   0.00003  -0.00007  -0.00003   2.07807
   R39        2.07868   0.00001   0.00001  -0.00004  -0.00003   2.07865
   R40        2.62215   0.00040   0.00021  -0.00012   0.00015   2.62230
   R41        2.65469  -0.00006  -0.00006   0.00021   0.00013   2.65482
   R42        2.66004  -0.00003   0.00055  -0.00203  -0.00143   2.65861
   R43        2.03511  -0.00004   0.00005  -0.00017  -0.00012   2.03499
   R44        2.57744   0.00011  -0.00020   0.00072   0.00048   2.57792
   R45        1.91823   0.00003   0.00002  -0.00005  -0.00003   1.91820
   R46        2.55258   0.00006  -0.00021   0.00097   0.00075   2.55333
   R47        2.03920  -0.00002  -0.00001  -0.00004  -0.00006   2.03914
   R48        3.67161   0.00062   0.00325  -0.00099   0.00230   3.67392
   R49        1.83382   0.00606   0.00197   0.00198   0.00394   1.83776
   R50        1.84343   0.00131   0.00066  -0.00009   0.00057   1.84400
   R51        3.76915   0.00010   0.01099  -0.02404  -0.01305   3.75610
    A1        1.91509  -0.00002   0.00013  -0.00051  -0.00037   1.91472
    A2        1.93952   0.00000  -0.00012   0.00032   0.00018   1.93970
    A3        1.94888   0.00002   0.00009   0.00002   0.00013   1.94901
    A4        1.88572   0.00000   0.00004  -0.00014  -0.00012   1.88560
    A5        1.88214   0.00001  -0.00020   0.00052   0.00033   1.88247
    A6        1.89045  -0.00001   0.00006  -0.00020  -0.00015   1.89030
    A7        1.96878  -0.00019  -0.00063   0.00158   0.00097   1.96976
    A8        1.90504  -0.00002   0.00021  -0.00100  -0.00078   1.90426
    A9        1.91572   0.00010   0.00007   0.00014   0.00019   1.91591
   A10        1.89771   0.00004   0.00010  -0.00095  -0.00086   1.89685
   A11        1.91744   0.00009   0.00020   0.00015   0.00034   1.91778
   A12        1.85557  -0.00001   0.00010  -0.00004   0.00006   1.85563
   A13        2.29155  -0.00033   0.00096  -0.00346  -0.00243   2.28911
   A14        2.16451   0.00028  -0.00097   0.00335   0.00231   2.16682
   A15        1.82547   0.00005  -0.00004   0.00024   0.00020   1.82567
   A16        1.91455   0.00004   0.00001  -0.00022  -0.00022   1.91432
   A17        2.22573  -0.00004   0.00098  -0.00191  -0.00091   2.22482
   A18        2.14163   0.00000  -0.00089   0.00211   0.00124   2.14286
   A19        1.91484  -0.00007   0.00004  -0.00011  -0.00008   1.91476
   A20        2.18103   0.00007  -0.00009   0.00031   0.00022   2.18125
   A21        2.18728   0.00000   0.00005  -0.00024  -0.00021   2.18707
   A22        1.90832   0.00008  -0.00011  -0.00004  -0.00013   1.90819
   A23        2.17477  -0.00017   0.00021  -0.00055  -0.00036   2.17440
   A24        2.20009   0.00009  -0.00009   0.00061   0.00050   2.20059
   A25        1.86156  -0.00010   0.00010   0.00016   0.00025   1.86182
   A26        2.14302  -0.00045   0.00065  -0.00087  -0.00009   2.14293
   A27        2.26785   0.00055  -0.00069   0.00108   0.00028   2.26814
   A28        1.94112   0.00070   0.00031   0.00096   0.00127   1.94239
   A29        1.92046  -0.00043  -0.00070   0.00028  -0.00038   1.92008
   A30        1.94246   0.00023   0.00032  -0.00019   0.00011   1.94257
   A31        1.87776  -0.00028   0.00038  -0.00200  -0.00159   1.87617
   A32        1.89316  -0.00022   0.00003   0.00032   0.00031   1.89347
   A33        1.88683  -0.00003  -0.00036   0.00055   0.00020   1.88703
   A34        1.96361  -0.00002   0.00042   0.00070   0.00128   1.96489
   A35        1.90169   0.00032   0.00020   0.00093   0.00106   1.90275
   A36        1.91419   0.00016   0.00021  -0.00099  -0.00082   1.91337
   A37        1.91082  -0.00022  -0.00072   0.00076   0.00000   1.91081
   A38        1.91567  -0.00024  -0.00021  -0.00095  -0.00120   1.91447
   A39        1.85461   0.00000   0.00008  -0.00050  -0.00039   1.85422
   A40        2.28706   0.00039   0.00052  -0.00051   0.00009   2.28715
   A41        2.16906  -0.00023  -0.00030   0.00067   0.00028   2.16934
   A42        1.82672  -0.00015  -0.00021   0.00007  -0.00017   1.82655
   A43        1.91180   0.00003   0.00014  -0.00006   0.00008   1.91189
   A44        2.23701   0.00007  -0.00040   0.00144   0.00104   2.23805
   A45        2.13313  -0.00010   0.00021  -0.00120  -0.00098   2.13215
   A46        1.91543   0.00007   0.00011  -0.00010   0.00003   1.91546
   A47        2.18055   0.00001  -0.00014   0.00065   0.00051   2.18105
   A48        2.18714  -0.00008   0.00003  -0.00052  -0.00050   2.18664
   A49        1.90423   0.00019  -0.00003   0.00057   0.00055   1.90477
   A50        2.17506  -0.00015   0.00020  -0.00099  -0.00080   2.17426
   A51        2.20386  -0.00003  -0.00016   0.00046   0.00029   2.20415
   A52        1.86656  -0.00013  -0.00003  -0.00047  -0.00052   1.86604
   A53        2.09272  -0.00013   0.00142  -0.00511  -0.00357   2.08915
   A54        2.31888   0.00024  -0.00089   0.00412   0.00318   2.32207
   A55        1.94734  -0.00009   0.00009  -0.00073  -0.00065   1.94669
   A56        1.94832  -0.00008  -0.00013  -0.00016  -0.00028   1.94804
   A57        1.91530   0.00002   0.00003   0.00014   0.00019   1.91550
   A58        1.89615   0.00009   0.00008   0.00012   0.00017   1.89632
   A59        1.87648   0.00005  -0.00013   0.00078   0.00064   1.87712
   A60        1.87751   0.00002   0.00006  -0.00009  -0.00002   1.87750
   A61        1.98425  -0.00002   0.00008  -0.00037  -0.00020   1.98405
   A62        1.91029  -0.00013  -0.00020  -0.00076  -0.00100   1.90928
   A63        1.90521   0.00008   0.00018   0.00037   0.00054   1.90576
   A64        1.90448   0.00009  -0.00015   0.00063   0.00046   1.90494
   A65        1.90001   0.00000   0.00023   0.00004   0.00025   1.90026
   A66        1.85516  -0.00003  -0.00016   0.00012  -0.00003   1.85513
   A67        2.31924  -0.00011  -0.00001  -0.00035  -0.00026   2.31899
   A68        2.13473   0.00014   0.00003   0.00033   0.00027   2.13500
   A69        1.82913  -0.00003  -0.00002   0.00001  -0.00001   1.82911
   A70        1.90813   0.00000  -0.00013   0.00053   0.00037   1.90850
   A71        2.24537  -0.00004   0.00017  -0.00059  -0.00042   2.24495
   A72        2.12969   0.00004  -0.00004   0.00005   0.00001   2.12970
   A73        1.91353  -0.00003   0.00006  -0.00032  -0.00025   1.91329
   A74        2.18401   0.00001   0.00009  -0.00041  -0.00032   2.18369
   A75        2.18559   0.00002  -0.00015   0.00076   0.00061   2.18620
   A76        1.90554   0.00011   0.00023  -0.00051  -0.00026   1.90528
   A77        2.16841  -0.00008   0.00000  -0.00041  -0.00042   2.16799
   A78        2.20923  -0.00003  -0.00023   0.00091   0.00066   2.20989
   A79        1.86844  -0.00005  -0.00015   0.00032   0.00016   1.86859
   A80        2.26151  -0.00059  -0.00196   0.00628   0.00448   2.26599
   A81        2.15216   0.00065   0.00227  -0.00716  -0.00502   2.14714
   A82        1.96648   0.00049  -0.00107   0.00202   0.00049   1.96697
   A83        2.19655  -0.00097   0.00424  -0.02101  -0.01722   2.17933
   A84        2.11422   0.00038  -0.00227   0.01148   0.00875   2.12297
   A85        2.28404   0.00034  -0.01065   0.03071   0.02026   2.30430
   A86        1.71042  -0.00003   0.00253  -0.00512  -0.00293   1.70749
   A87        1.60212   0.00077   0.00885  -0.00559   0.00297   1.60509
   A88        1.67192   0.00002   0.00532  -0.00640  -0.00108   1.67085
   A89        1.55714   0.00037   0.00145   0.00270   0.00369   1.56083
   A90        2.82404  -0.00148  -0.01762   0.00751  -0.01008   2.81396
    D1       -3.14012  -0.00008  -0.00088  -0.00379  -0.00468   3.13838
    D2        1.03154   0.00002  -0.00073  -0.00293  -0.00368   1.02786
    D3       -0.99572  -0.00001  -0.00101  -0.00239  -0.00342  -0.99914
    D4        1.05866  -0.00006  -0.00094  -0.00348  -0.00440   1.05426
    D5       -1.05286   0.00003  -0.00079  -0.00262  -0.00341  -1.05627
    D6       -3.08012   0.00001  -0.00107  -0.00208  -0.00314  -3.08326
    D7       -1.05426  -0.00007  -0.00098  -0.00346  -0.00442  -1.05869
    D8        3.11740   0.00003  -0.00084  -0.00260  -0.00343   3.11397
    D9        1.09014   0.00000  -0.00111  -0.00206  -0.00316   1.08698
   D10       -1.45628   0.00029  -0.01221   0.04486   0.03261  -1.42367
   D11        1.61361   0.00026  -0.01335   0.04758   0.03420   1.64781
   D12        0.65941   0.00016  -0.01230   0.04397   0.03166   0.69107
   D13       -2.55389   0.00014  -0.01344   0.04669   0.03325  -2.52064
   D14        2.68346   0.00022  -0.01201   0.04346   0.03144   2.71490
   D15       -0.52983   0.00019  -0.01315   0.04618   0.03302  -0.49681
   D16        3.07302  -0.00004  -0.00122   0.00459   0.00338   3.07641
   D17       -0.01488   0.00006  -0.00352   0.00477   0.00126  -0.01362
   D18       -0.00717  -0.00003  -0.00020   0.00212   0.00193  -0.00524
   D19       -3.09507   0.00007  -0.00250   0.00231  -0.00019  -3.09526
   D20       -3.07796  -0.00006  -0.00008  -0.00519  -0.00528  -3.08324
   D21        0.07315   0.00005   0.00047   0.00003   0.00050   0.07365
   D22        0.00798  -0.00009  -0.00091  -0.00325  -0.00416   0.00382
   D23       -3.12409   0.00002  -0.00036   0.00196   0.00161  -3.12248
   D24        0.00387   0.00014   0.00124  -0.00026   0.00096   0.00483
   D25       -2.99488   0.00003   0.00086  -0.00288  -0.00204  -2.99693
   D26        3.09486   0.00005   0.00346  -0.00058   0.00288   3.09774
   D27        0.09611  -0.00007   0.00307  -0.00320  -0.00012   0.09599
   D28       -0.00591   0.00019   0.00173   0.00324   0.00497  -0.00094
   D29        3.14009   0.00002   0.00089  -0.00037   0.00053   3.14062
   D30        3.12612   0.00008   0.00118  -0.00200  -0.00083   3.12530
   D31       -0.01107  -0.00009   0.00034  -0.00561  -0.00526  -0.01633
   D32        0.00127  -0.00020  -0.00180  -0.00182  -0.00360  -0.00232
   D33        2.98614  -0.00019  -0.00122   0.00083  -0.00035   2.98579
   D34        3.13839  -0.00003  -0.00094   0.00186   0.00092   3.13930
   D35       -0.15994  -0.00003  -0.00037   0.00451   0.00417  -0.15577
   D36        0.97724   0.00020   0.01160  -0.05500  -0.04337   0.93387
   D37        2.80733   0.00032   0.01695  -0.05705  -0.03996   2.76737
   D38       -0.60260  -0.00097   0.00330  -0.05494  -0.05182  -0.65442
   D39       -1.98553   0.00014   0.01101  -0.05814  -0.04711  -2.03264
   D40       -0.15544   0.00026   0.01636  -0.06019  -0.04370  -0.19914
   D41        2.71782  -0.00103   0.00271  -0.05808  -0.05556   2.66226
   D42       -1.04532  -0.00027  -0.00092  -0.01422  -0.01509  -1.06040
   D43        1.07707  -0.00033  -0.00142  -0.01215  -0.01350   1.06357
   D44        3.10043  -0.00006  -0.00109  -0.01277  -0.01383   3.08660
   D45       -3.12428  -0.00009  -0.00114  -0.01252  -0.01367  -3.13795
   D46       -1.00190  -0.00015  -0.00164  -0.01045  -0.01209  -1.01398
   D47        1.02147   0.00012  -0.00131  -0.01107  -0.01242   1.00905
   D48        1.06775   0.00009  -0.00044  -0.01327  -0.01374   1.05401
   D49       -3.09305   0.00002  -0.00094  -0.01120  -0.01216  -3.10521
   D50       -1.06969   0.00029  -0.00061  -0.01182  -0.01249  -1.08218
   D51        0.78208  -0.00020   0.03888  -0.11421  -0.07534   0.70674
   D52       -2.32695  -0.00037   0.03842  -0.12524  -0.08686  -2.41381
   D53       -1.33511  -0.00044   0.03886  -0.11639  -0.07754  -1.41265
   D54        1.83905  -0.00061   0.03839  -0.12742  -0.08906   1.74999
   D55        2.91868  -0.00017   0.03929  -0.11568  -0.07637   2.84230
   D56       -0.19035  -0.00035   0.03882  -0.12671  -0.08790  -0.27825
   D57       -3.10682   0.00008   0.00083  -0.00666  -0.00590  -3.11271
   D58       -0.01842   0.00000  -0.00006  -0.00279  -0.00285  -0.02127
   D59        0.00696   0.00023   0.00123   0.00277   0.00395   0.01091
   D60        3.09536   0.00015   0.00033   0.00664   0.00699   3.10235
   D61        3.11370  -0.00023  -0.00176   0.00208   0.00039   3.11409
   D62       -0.04026  -0.00001  -0.00067   0.00519   0.00455  -0.03571
   D63       -0.00250  -0.00038  -0.00214  -0.00651  -0.00860  -0.01110
   D64        3.12672  -0.00016  -0.00105  -0.00340  -0.00444   3.12228
   D65       -0.00899  -0.00001   0.00010   0.00191   0.00205  -0.00694
   D66        3.03842  -0.00018   0.00558  -0.01146  -0.00580   3.03262
   D67       -3.10116   0.00007   0.00096  -0.00178  -0.00084  -3.10200
   D68       -0.05374  -0.00010   0.00644  -0.01515  -0.00869  -0.06244
   D69       -0.00306   0.00039   0.00230   0.00799   0.01027   0.00721
   D70       -3.13600   0.00013   0.00030   0.00330   0.00356  -3.13244
   D71       -3.13223   0.00017   0.00120   0.00485   0.00609  -3.12614
   D72        0.01802  -0.00009  -0.00079   0.00016  -0.00062   0.01739
   D73        0.00727  -0.00023  -0.00146  -0.00601  -0.00748  -0.00021
   D74       -3.02288   0.00000  -0.00808   0.01059   0.00243  -3.02045
   D75        3.14003   0.00003   0.00058  -0.00123  -0.00063   3.13939
   D76        0.10988   0.00027  -0.00604   0.01537   0.00928   0.11916
   D77       -0.68223   0.00008   0.00097   0.03564   0.03654  -0.64569
   D78       -2.52929  -0.00001  -0.00329   0.03781   0.03439  -2.49490
   D79        0.91817   0.00142   0.01318   0.03095   0.04411   0.96228
   D80        2.33633  -0.00018   0.00820   0.01765   0.02583   2.36217
   D81        0.48927  -0.00027   0.00394   0.01982   0.02369   0.51295
   D82       -2.34645   0.00116   0.02042   0.01296   0.03341  -2.31304
   D83       -1.05892  -0.00001  -0.00088  -0.00025  -0.00113  -1.06005
   D84        3.08983  -0.00002  -0.00059  -0.00025  -0.00084   3.08899
   D85        1.06601   0.00004  -0.00040  -0.00018  -0.00055   1.06546
   D86        1.06644  -0.00002  -0.00081  -0.00073  -0.00158   1.06486
   D87       -1.06800  -0.00003  -0.00052  -0.00073  -0.00128  -1.06928
   D88       -3.09182   0.00003  -0.00033  -0.00066  -0.00100  -3.09282
   D89       -3.13688  -0.00003  -0.00080  -0.00085  -0.00165  -3.13853
   D90        1.01187  -0.00004  -0.00051  -0.00085  -0.00135   1.01051
   D91       -1.01195   0.00002  -0.00031  -0.00078  -0.00107  -1.01302
   D92        0.02031  -0.00007   0.00791  -0.03248  -0.02454  -0.00423
   D93       -3.13756  -0.00005   0.00834  -0.03320  -0.02484   3.12079
   D94        2.15795  -0.00017   0.00760  -0.03324  -0.02563   2.13231
   D95       -0.99993  -0.00016   0.00802  -0.03397  -0.02593  -1.02586
   D96       -2.10750  -0.00015   0.00746  -0.03273  -0.02528  -2.13279
   D97        1.01781  -0.00014   0.00788  -0.03346  -0.02558   0.99223
   D98        3.12313   0.00005   0.00145   0.00349   0.00497   3.12810
   D99       -0.01866   0.00000   0.00212  -0.00633  -0.00420  -0.02286
   D100      -0.00423   0.00004   0.00109   0.00412   0.00523   0.00100
   D101       3.13716  -0.00002   0.00175  -0.00569  -0.00394   3.13322
   D102      -3.12417  -0.00017  -0.00225  -0.00490  -0.00717  -3.13134
   D103       0.00709  -0.00004  -0.00058  -0.00111  -0.00170   0.00538
   D104       0.00508  -0.00017  -0.00193  -0.00545  -0.00739  -0.00231
   D105       3.13634  -0.00003  -0.00026  -0.00166  -0.00193   3.13441
   D106       0.00192   0.00009   0.00013  -0.00138  -0.00127   0.00065
   D107      -3.09031   0.00002  -0.00461   0.01177   0.00712  -3.08319
   D108      -3.13949   0.00015  -0.00049   0.00766   0.00719  -3.13230
   D109       0.05146   0.00007  -0.00522   0.02081   0.01557   0.06704
   D110      -0.00409   0.00023   0.00209   0.00481   0.00691   0.00282
   D111       3.13476   0.00009   0.00178   0.00173   0.00352   3.13828
   D112      -3.13533   0.00010   0.00042   0.00103   0.00144  -3.13389
   D113       0.00351  -0.00004   0.00011  -0.00205  -0.00194   0.00157
   D114       0.00133  -0.00020  -0.00135  -0.00210  -0.00345  -0.00212
   D115       3.09740  -0.00017   0.00294  -0.01377  -0.01081   3.08659
   D116      -3.13743  -0.00005  -0.00103   0.00107   0.00004  -3.13739
   D117      -0.04136  -0.00003   0.00326  -0.01060  -0.00732  -0.04868
   D118      -1.43656  -0.00019   0.01232  -0.03814  -0.02585  -1.46240
   D119       0.87979   0.00016   0.00343  -0.00924  -0.00577   0.87402
   D120       2.71856   0.00008   0.00711  -0.01353  -0.00635   2.71221
   D121       1.76151  -0.00025   0.00694  -0.02337  -0.01647   1.74504
   D122      -2.20533   0.00010  -0.00194   0.00553   0.00361  -2.20173
   D123      -0.36656   0.00002   0.00174   0.00124   0.00303  -0.36354
   D124      -0.46201  -0.00076  -0.02028  -0.00243  -0.02272  -0.48473
   D125      -2.74599  -0.00111  -0.00997  -0.03319  -0.04316  -2.78915
   D126       1.68073  -0.00106  -0.01539  -0.02709  -0.04239   1.63833
   D127       2.80512   0.00018  -0.03312   0.07665   0.04346   2.84858
   D128       0.52114  -0.00017  -0.02281   0.04589   0.02302   0.54417
   D129      -1.33532  -0.00012  -0.02823   0.05198   0.02379  -1.31154
         Item               Value     Threshold  Converged?
 Maximum Force            0.006060     0.000015     NO 
 RMS     Force            0.000620     0.000010     NO 
 Maximum Displacement     0.202369     0.000060     NO 
 RMS     Displacement     0.044997     0.000040     NO 
 Predicted change in Energy=-3.297215D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384206   -2.648135    3.075850
      2          6           0       -3.247940   -3.223409    1.638202
      3          6           0       -2.051334   -2.682501    0.903060
      4          6           0       -1.864574   -1.496347    0.215829
      5          7           0       -0.801521   -3.319055    0.856326
      6          6           0        0.086681   -2.539393    0.174760
      7          7           0       -0.529747   -1.411763   -0.231777
      8          6           0       -2.046023    4.208505    2.700645
      9          6           0       -1.259867    4.883613    1.551782
     10          6           0       -0.476253    3.895609    0.728761
     11          6           0       -0.801097    2.627906    0.278635
     12          7           0        0.829240    4.112695    0.265734
     13          6           0        1.265168    3.013639   -0.417683
     14          7           0        0.289829    2.084957   -0.428539
     15          6           0        5.226606    0.279532    2.435484
     16          6           0        5.444098   -0.275193    1.012629
     17          6           0        4.190650   -0.307544    0.177805
     18          6           0        2.876587    0.057984    0.433210
     19          7           0        4.186173   -0.755739   -1.153646
     20          6           0        2.924494   -0.662882   -1.664058
     21          7           0        2.098420   -0.166093   -0.717246
     22          1           0       -4.269858   -3.071944    3.560714
     23          1           0       -3.496944   -1.557827    3.056318
     24          1           0       -2.512435   -2.893271    3.694438
     25          1           0       -4.150870   -2.979086    1.066954
     26          1           0       -3.196438   -4.319331    1.680009
     27          1           0       -2.581328   -0.707442    0.064038
     28          1           0       -0.596512   -4.228357    1.257339
     29          1           0        1.116734   -2.798329   -0.002566
     30          1           0       -2.771361    3.486378    2.314813
     31          1           0       -2.601443    4.961818    3.267545
     32          1           0       -1.374605    3.690577    3.390515
     33          1           0       -1.962607    5.420949    0.905974
     34          1           0       -0.583383    5.639288    1.963568
     35          1           0       -1.706713    2.071794    0.450246
     36          1           0        1.364063    4.962471    0.411429
     37          1           0        2.238905    2.920704   -0.868513
     38          1           0        4.860191    1.313434    2.413046
     39          1           0        4.515285   -0.332456    3.003369
     40          1           0        6.174449    0.277166    2.982141
     41          1           0        5.861244   -1.290668    1.076411
     42          1           0        6.199114    0.336748    0.497440
     43          1           0        2.451893    0.447556    1.342887
     44          1           0        4.999423   -1.092709   -1.659054
     45          1           0        2.655089   -0.942706   -2.670788
     46          8           0       -1.482739    0.611452   -1.989502
     47          1           0       -2.133389   -0.056497   -2.265653
     48          1           0       -1.669281    1.494642   -2.360142
     49         27           0        0.220428    0.215941   -1.044242
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554458   0.000000
     3  C    2.549264   1.504952   0.000000
     4  C    3.437385   2.630511   1.383520   0.000000
     5  N    3.470834   2.570106   1.403360   2.205127   0.000000
     6  C    4.524953   3.705298   2.263185   2.212922   1.364297
     7  N    4.540589   3.763968   2.284263   1.410414   2.212599
     8  C    6.996072   7.603074   7.121608   6.225156   7.849488
     9  C    7.972630   8.347677   7.635008   6.546322   8.244848
    10  C    7.535622   7.693487   6.766298   5.591396   7.223119
    11  C    6.506417   6.486396   5.491213   4.259622   5.974954
    12  N    8.447407   8.504439   7.408007   6.222577   7.631454
    13  C    8.116473   7.968411   6.722318   5.525992   6.782132
    14  N    6.941284   6.705667   5.475660   4.228758   5.660854
    15  C    9.117422   9.204574   8.005646   7.639728   7.195963
    16  C    9.371589   9.199719   7.873286   7.452703   6.949625
    17  C    8.441296   8.122046   6.717796   6.170934   5.869528
    18  C    7.314653   7.051905   5.658217   4.994177   5.011178
    19  N    8.875834   8.315638   6.844629   6.247839   5.957152
    20  C    8.136808   7.453868   5.952127   5.211891   5.224058
    21  N    7.113880   6.593851   5.116460   4.283167   4.563656
    22  H    1.095028   2.182501   3.483768   4.410913   4.405013
    23  H    1.096295   2.201640   2.826871   3.276704   3.899641
    24  H    1.096689   2.208633   2.837045   3.804187   3.341168
    25  H    2.175538   1.096039   2.126705   2.854834   3.373141
    26  H    2.185527   1.097928   2.143391   3.447742   2.722983
    27  H    3.671772   3.041784   2.210364   1.076637   3.258213
    28  H    3.684471   2.860952   2.152136   3.186942   1.014726
    29  H    5.455058   4.682220   3.297003   3.260529   2.165306
    30  H    6.211844   6.760634   6.369188   5.482294   7.233352
    31  H    7.652506   8.370822   8.020538   7.180797   8.810594
    32  H    6.657084   7.374495   6.874701   6.101055   7.475659
    33  H    8.475813   8.770014   8.103936   6.952329   8.816930
    34  H    8.818342   9.260298   8.516556   7.457434   9.029146
    35  H    5.655572   5.641435   4.788227   3.579315   5.481380
    36  H    9.357698   9.475450   8.387623   7.223481   8.571544
    37  H    8.842474   8.610413   7.276025   6.125739   7.152193
    38  H    9.170792   9.323363   8.125068   7.612167   7.479192
    39  H    8.232228   8.395770   7.283852   7.058868   6.465137
    40  H    9.996702  10.141085   8.985862   8.684683   8.131178
    41  H    9.556088   9.328897   8.035928   7.776320   6.968158
    42  H   10.363289  10.159866   8.794901   8.274213   7.905858
    43  H    6.829825   6.786110   5.501796   4.866303   5.000881
    44  H    9.753148   9.134045   7.668445   7.126890   6.703335
    45  H    8.509138   7.656027   6.160333   5.391329   5.480486
    46  O    6.316508   5.566177   4.420446   3.074427   4.900172
    47  H    6.067354   5.148946   4.116233   2.881525   4.707963
    48  H    7.046529   6.382705   5.314412   3.952187   5.854089
    49  Co   6.178307   5.572631   4.165796   2.977741   4.141587
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347889   0.000000
     8  C    7.514163   6.518098   0.000000
     9  C    7.668794   6.583762   1.547158   0.000000
    10  C    6.483291   5.393856   2.539766   1.505845   0.000000
    11  C    5.244036   4.080817   3.148693   2.630512   1.383910
    12  N    6.694023   5.710866   3.768967   2.571499   1.402082
    13  C    5.707537   4.779169   4.702729   3.708288   2.263792
    14  N    4.667960   3.596869   4.444936   3.762408   2.281378
    15  C    6.282996   6.565848   8.270326   8.003302   6.965021
    16  C    5.876270   6.207025   8.891280   8.476268   7.247532
    17  C    4.671587   4.865100   8.102809   7.651410   6.304763
    18  C    3.820568   3.769015   6.826432   6.453538   5.104532
    19  N    4.663895   4.849753   8.850963   8.293430   6.849577
    20  C    3.867264   3.813664   8.215052   7.655986   6.170129
    21  N    3.236560   2.948667   6.927878   6.475038   5.021683
    22  H    5.543259   5.579213   7.660946   8.739951   8.423668
    23  H    4.702044   4.431383   5.956699   6.982857   6.654476
    24  H    4.389620   4.641237   7.186125   8.163322   7.683109
    25  H    4.352720   4.154002   7.665558   8.391364   7.802474
    26  H    4.026515   4.384076   8.665399   9.405368   8.705717
    27  H    3.238298   2.189191   5.603997   5.934606   5.105024
    28  H    2.119275   3.186710   8.681293   9.140828   8.142031
    29  H    1.076801   2.164718   8.148994   8.190023   6.919628
    30  H    7.004152   5.958333   1.093823   2.195244   2.819672
    31  H    8.547485   7.560404   1.094234   2.179400   3.478313
    32  H    7.161631   6.314162   1.093148   2.194867   2.816738
    33  H    8.252351   7.073436   2.167446   1.095281   2.137127
    34  H    8.398788   7.385102   2.174796   1.094643   2.139309
    35  H    4.955320   3.739728   3.121692   3.052767   2.217634
    36  H    7.613519   6.680649   4.175843   2.862103   2.150734
    37  H    5.960969   5.180843   5.723454   4.685323   3.297546
    38  H    6.529977   6.593422   7.493994   7.137441   6.162960
    39  H    5.699486   6.089616   7.985157   7.916241   6.925736
    40  H    7.271542   7.624172   9.116515   8.861961   7.899538
    41  H    5.976443   6.524629   9.767493   9.437052   8.196475
    42  H    6.762999   6.990467   9.371601   8.798979   7.568324
    43  H    3.985049   3.850560   6.018264   5.787867   4.565113
    44  H    5.439743   5.719322   9.836064   9.230635   7.782545
    45  H    4.152502   4.038809   8.802711   8.191641   6.691153
    46  O    4.132183   2.844502   5.937471   5.553533   4.380371
    47  H    4.129056   2.923195   6.546907   6.304011   5.227978
    48  H    5.077654   3.778315   5.754872   5.191907   4.090143
    49  Co   3.015911   1.967812   5.924656   5.542363   4.143532
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205168   0.000000
    13  C    2.214295   1.365656   0.000000
    14  N    1.408903   2.210136   1.346794   0.000000
    15  C    6.819096   6.223969   5.595436   5.986147   0.000000
    16  C    6.925979   6.411578   5.506874   5.849253   1.542575
    17  C    5.791767   5.553856   4.465793   4.616072   2.552445
    18  C    4.489292   4.545366   3.472259   3.397432   3.095283
    19  N    6.194622   6.081553   4.825155   4.876148   3.877646
    20  C    5.336981   5.560604   4.221802   4.002322   4.795218
    21  N    4.147940   4.570021   3.300718   2.901995   4.463612
    22  H    7.435901   9.406207   9.137750   7.956036  10.133181
    23  H    5.701181   7.658854   7.459537   6.305058   8.936535
    24  H    6.714147   8.485656   8.128432   7.045167   8.458393
    25  H    6.578812   8.702689   8.212816   6.899335  10.021403
    26  H    7.481016   9.450149   8.836215   7.590450   9.626420
    27  H    3.786795   5.908162   5.373456   4.035302   8.219593
    28  H    6.928784   8.519929   7.662770   6.594369   7.457733
    29  H    5.762046   6.922203   5.828664   4.971087   5.684045
    30  H    2.960564   4.189908   4.897304   4.342908   8.617767
    31  H    4.197854   4.636967   5.685683   5.504255   9.159393
    32  H    3.337960   3.846996   4.682843   4.464699   7.491549
    33  H    3.089296   3.148943   4.238601   4.240664   8.969858
    34  H    3.457575   2.684890   3.997691   4.372408   7.918691
    35  H    1.076499   3.260426   3.236117   2.181426   7.431305
    36  H    3.186808   1.014585   2.120177   3.184276   6.398903
    37  H    3.262406   2.166682   1.077055   2.165860   5.178663
    38  H    6.191424   5.356806   4.881384   5.436732   1.097141
    39  H    6.667221   6.390691   5.784739   5.956203   1.096813
    40  H    7.841758   7.117683   6.568724   7.037727   1.094187
    41  H    7.770357   7.427960   6.471730   6.685834   2.171491
    42  H    7.368869   6.568638   5.687444   6.231639   2.169115
    43  H    4.058140   4.150483   3.330572   3.239376   2.986810
    44  H    7.158467   6.942007   5.687509   5.813089   4.324338
    45  H    5.778718   6.124864   4.760360   4.448469   5.846415
    46  O    3.110493   4.763406   3.973929   2.783850   8.044003
    47  H    3.931211   5.706773   4.938716   3.719247   8.739745
    48  H    3.000195   4.471245   3.832947   2.813836   8.486918
    49  Co   2.934466   4.155885   3.051421   1.969042   6.097078
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506356   0.000000
    18  C    2.653083   1.387662   0.000000
    19  N    2.550696   1.404870   2.212526   0.000000
    20  C    3.696399   2.263157   2.218215   1.364176   0.000000
    21  N    3.768014   2.280033   1.406877   2.212880   1.351166
    22  H   10.424754   9.521879   8.405320   9.954619   9.211977
    23  H    9.260888   8.303502   7.079085   8.797581   8.019834
    24  H    8.795047   7.999002   6.956082   8.540744   7.952881
    25  H    9.968821   8.803901   7.681834   8.909579   7.929943
    26  H    9.563436   8.539328   7.589271   8.673623   7.875164
    27  H    8.092844   6.784729   5.523676   6.876347   5.770821
    28  H    7.223320   6.281328   5.578021   6.383259   5.800401
    29  H    5.111058   3.960493   3.383121   3.862462   3.254027
    30  H    9.129012   8.211592   6.869762   8.856243   8.092622
    31  H    9.861118   9.134834   7.879711   9.915095   9.300211
    32  H    8.238712   7.568259   6.325663   8.446382   7.936218
    33  H    9.344339   8.438508   7.238970   8.955500   8.215948
    34  H    8.497994   7.832315   6.742725   8.565165   8.073550
    35  H    7.547100   6.365089   5.006232   6.730045   5.778997
    36  H    6.666427   5.984750   5.132464   6.565949   6.195738
    37  H    4.901604   3.914803   3.208783   4.170058   3.734302
    38  H    2.196782   2.841154   3.070926   4.178165   4.927020
    39  H    2.197502   2.844261   3.073027   4.191450   4.942133
    40  H    2.171979   3.484487   4.173846   4.703708   5.747440
    41  H    1.099668   2.136565   3.337776   2.839924   4.065561
    42  H    1.099973   2.133356   3.334820   2.823393   4.049010
    43  H    3.095921   2.225055   1.076868   3.269300   3.240084
    44  H    2.829127   2.155145   3.195011   1.015068   2.118988
    45  H    4.668158   3.297856   3.268829   2.163537   1.079066
    46  O    7.601316   6.142403   5.017926   5.891047   4.599298
    47  H    8.259133   6.784319   5.691821   6.454639   5.129502
    48  H    8.068956   6.635348   5.525551   6.387972   5.122714
    49  Co   5.635482   4.186896   3.043517   4.084515   2.910064
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.203650   0.000000
    23  H    6.890922   1.773235   0.000000
    24  H    6.939772   1.771536   1.777601   0.000000
    25  H    7.081660   2.498324   2.530842   3.097661   0.000000
    26  H    7.143651   2.499051   3.100071   2.561139   1.755857
    27  H    4.775301   4.546289   3.242721   4.238206   2.937629
    28  H    5.259622   4.487349   4.333655   3.375303   3.772318
    29  H    2.898818   6.464302   5.672887   5.181478   5.378121
    30  H    6.800639   6.841736   5.149787   6.532253   6.727735
    31  H    8.016404   8.210414   6.584247   7.867184   8.384586
    32  H    6.618875   7.358202   5.671133   6.688354   7.588872
    33  H    7.095196   9.192403   7.462002   8.786586   8.681877
    34  H    6.934066   9.593046   7.841008   8.917495   9.370552
    35  H    4.566203   6.534735   4.813593   5.985468   5.644963
    36  H    5.302391  10.305866   8.552141   9.355109   9.690847
    37  H    3.093693   9.894134   8.268102   8.786243   8.909701
    38  H    4.428894  10.193453   8.860003   8.584518  10.071589
    39  H    4.439807   9.219228   8.105564   7.511605   9.265883
    40  H    5.522315  10.983389   9.844215   9.274751  10.994695
    41  H    4.317490  10.582246   9.569070   8.918571  10.153485
    42  H    4.306275  11.428132  10.205431   9.825727  10.883073
    43  H    2.178453   7.904908   6.507386   6.429267   7.444091
    44  H    3.187701  10.820486   9.728275   9.398400   9.732286
    45  H    2.174703   9.556159   8.427671   8.427581   8.027368
    46  O    3.879164   7.220826   5.850050   6.756517   5.417822
    47  H    4.507525   6.899563   5.695318   6.611630   4.870115
    48  H    4.433138   7.916643   6.480428   7.524800   6.157719
    49  Co   1.944153   7.223467   5.812031   6.292125   5.811505
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.004431   0.000000
    28  H    2.635630   4.214297   0.000000
    29  H    4.873188   4.248753   2.562723   0.000000
    30  H    7.843008   4.763426   8.084884   7.745003   0.000000
    31  H    9.434725   6.511787   9.618731   9.205344   1.764510
    32  H    8.390681   5.644838   8.238044   7.734705   1.774756
    33  H    9.848580   6.216819   9.751859   8.824075   2.526158
    34  H   10.299639   6.919608   9.892893   8.828899   3.089602
    35  H    6.676681   2.939092   6.447933   5.647565   2.571213
    36  H   10.419180   6.916263   9.435609   7.775768   4.785755
    37  H    9.405107   6.104731   7.979217   5.892069   5.962912
    38  H    9.857721   8.060892   7.862741   6.062611   7.935485
    39  H    8.781636   7.690396   6.660115   5.163945   8.255472
    40  H   10.518406   9.281617   8.313879   6.629301   9.527429
    41  H    9.569678   8.523032   7.096855   5.093880   9.943625
    42  H   10.552438   8.852928   8.221810   5.992438   9.679486
    43  H    7.398683   5.320037   5.582495   3.758812   6.120577
    44  H    9.419797   7.783654   7.046426   4.552842   9.856204
    45  H    8.035634   5.912249   6.066184   3.595732   8.597637
    46  O    6.380807   2.676454   5.895008   4.725652   5.334124
    47  H    5.905089   2.460049   5.672555   4.816898   5.825774
    48  H    7.242742   3.399655   6.854904   5.634682   5.199692
    49  Co   6.298033   3.151311   5.071139   3.312745   5.561458
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770962   0.000000
    33  H    2.489163   3.084296   0.000000
    34  H    2.496374   2.541591   1.751695   0.000000
    35  H    4.134000   3.372823   3.389691   4.034728   0.000000
    36  H    4.886987   4.241813   3.394335   2.580652   4.217486
    37  H    6.685962   5.638216   5.201223   4.834945   4.245901
    38  H    8.349662   6.743807   8.105153   6.967606   6.895790
    39  H    8.873947   7.143212   8.914247   7.920816   7.142276
    40  H    9.952070   8.294960   9.847875   8.686664   8.470177
    41  H   10.747638   9.084349  10.309582   9.504975   8.304951
    42  H   10.320589   8.773783   9.624431   8.733197   8.094116
    43  H    7.044081   5.417753   6.664333   6.045844   4.552907
    44  H   10.895038   9.434310   9.873042   9.466303   7.709441
    45  H    9.887281   8.628159   8.637849   8.676843   6.152510
    46  O    6.914747   6.199781   5.634298   6.458695   2.852216
    47  H    7.484574   6.827046   6.331729   7.261598   3.476749
    48  H    6.675410   6.162712   5.115607   6.087013   2.869283
    49  Co   7.005556   5.855279   5.971690   6.253457   3.064565
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563671   0.000000
    38  H    5.435517   4.497009   0.000000
    39  H    6.684654   5.545848   1.782244   0.000000
    40  H    7.190303   6.107728   1.767766   1.767743   0.000000
    41  H    7.731014   5.885552   3.093550   2.538295   2.487571
    42  H    6.691967   4.921983   2.533017   3.092376   2.485537
    43  H    4.736607   3.324473   2.773965   2.761015   4.071070
    44  H    7.359887   4.934866   4.731903   4.748743   4.979753
    45  H    6.785124   4.283380   5.983143   6.002398   6.769755
    46  O    5.727138   4.521051   7.752933   7.861044   9.135728
    47  H    6.677498   5.471077   8.525086   8.487851   9.832134
    48  H    5.376673   4.419562   8.090127   8.387752   9.567985
    49  Co   5.094744   3.379478   5.889374   5.927030   7.187898
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760071   0.000000
    43  H    3.836158   3.843010   0.000000
    44  H    2.874837   2.851855   4.227763   0.000000
    45  H    4.943885   4.922884   4.252494   2.557735   0.000000
    46  O    8.182419   8.079061   5.158781   6.710573   4.472268
    47  H    8.752527   8.787488   5.856659   7.233167   4.886617
    48  H    8.733650   8.450925   5.638518   7.187317   4.973665
    49  Co   6.211750   6.175441   3.275892   4.992930   3.148919
                   46         47         48         49
    46  O    0.000000
    47  H    0.972502   0.000000
    48  H    0.975805   1.621838   0.000000
    49  Co   1.987643   2.665806   2.633945   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.977421   -1.185577    2.210965
      2          6           0       -4.848889   -1.892352    0.832456
      3          6           0       -3.445703   -1.863406    0.289213
      4          6           0       -2.753036   -0.878074   -0.391566
      5          7           0       -2.510617   -2.894601    0.467176
      6          6           0       -1.315221   -2.531307   -0.080868
      7          7           0       -1.425624   -1.298912   -0.615488
      8          6           0       -1.252421    4.726252    1.865036
      9          6           0       -0.121139    4.987472    0.842460
     10          6           0        0.370278    3.723265    0.188351
     11          6           0       -0.315161    2.612915   -0.272631
     12          7           0        1.719870    3.435074   -0.059401
     13          6           0        1.830607    2.199261   -0.629943
     14          7           0        0.601483    1.668067   -0.774662
     15          6           0        4.107984   -1.483788    2.913728
     16          6           0        4.316709   -2.198211    1.562591
     17          6           0        3.267629   -1.865643    0.534029
     18          6           0        2.146911   -1.047737    0.558982
     19          7           0        3.296002   -2.395961   -0.766594
     20          6           0        2.237083   -1.916000   -1.480249
     21          7           0        1.514184   -1.085571   -0.697015
     22          1           0       -6.015775   -1.233957    2.555303
     23          1           0       -4.691549   -0.129465    2.141918
     24          1           0       -4.348298   -1.663727    2.971428
     25          1           0       -5.513896   -1.400161    0.113559
     26          1           0       -5.196524   -2.930631    0.913541
     27          1           0       -3.113070    0.094172   -0.681844
     28          1           0       -2.701899   -3.781110    0.922348
     29          1           0       -0.430220   -3.144716   -0.078662
     30          1           0       -2.123293    4.269711    1.385869
     31          1           0       -1.579535    5.670459    2.310925
     32          1           0       -0.915493    4.068587    2.670599
     33          1           0       -0.486448    5.677849    0.074626
     34          1           0        0.712786    5.494467    1.338210
     35          1           0       -1.373843    2.421217   -0.236637
     36          1           0        2.494671    4.056411    0.147979
     37          1           0        2.761914    1.737217   -0.911422
     38          1           0        4.139930   -0.392854    2.801657
     39          1           0        3.151876   -1.761266    3.374015
     40          1           0        4.903941   -1.767528    3.608846
     41          1           0        4.332214   -3.285969    1.723249
     42          1           0        5.305574   -1.931419    1.161455
     43          1           0        1.762025   -0.459522    1.374771
     44          1           0        4.000268   -3.035133   -1.121322
     45          1           0        2.033797   -2.169750   -2.509166
     46          8           0       -1.334345    0.771994   -2.563360
     47          1           0       -2.132780    0.349549   -2.923642
     48          1           0       -1.139650    1.630295   -2.984797
     49         27           0       -0.037715   -0.106585   -1.339606
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1971583      0.1752920      0.1210165
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2188.3651338154 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13227 LenP2D=   52288.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999803    0.000794   -0.000774    0.019830 Ang=   2.28 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0892 S= 0.6573
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  4 and  5.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.41D-05 Max=1.58D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.22D-05 Max=7.98D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.23D-05 Max=5.60D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.76D-06 Max=3.84D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.70D-06 Max=5.66D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.94D-06 Max=3.91D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.52D-06 Max=1.99D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.78D-06 Max=1.90D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.52D-06 Max=1.91D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.36D-06 Max=1.65D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.78D-06 Max=5.19D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.40D-06 Max=6.42D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.18D-06 Max=6.22D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.26D-06 Max=6.47D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.02D-06 Max=4.79D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.49D-07 Max=3.28D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.20D-07 Max=2.67D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.66D-07 Max=2.30D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.58D-07 Max=9.86D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.59D-07 Max=1.07D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.75D-07 Max=6.89D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.16D-07 Max=4.80D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.71D-08 Max=4.41D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.89D-08 Max=3.74D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.47D-08 Max=1.11D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.70D-08 Max=6.64D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.34D-08 Max=1.09D-06 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.05D-08 Max=8.02D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=8.05D-09 Max=3.93D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.20D-09 Max=1.12D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
 Restarting incremental Fock formation.
     Minimum is close to point  2 DX=  3.79D-04 DF= -9.32D-12 DXR=  3.79D-04 DFR=  1.44D-07 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.02D-07 Max=1.50D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.01D-07 Max=2.43D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.71D-07 Max=1.00D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.68D-07 Max=1.03D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.21D-07 Max=8.19D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.17D-07 Max=6.18D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=9.50D-08 Max=4.40D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.37D-08 Max=3.98D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.82D-08 Max=2.22D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.30D-08 Max=1.00D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.72D-08 Max=1.12D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.43D-08 Max=1.21D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.11D-08 Max=1.25D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.39D-08 Max=6.40D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=8.77D-09 Max=4.78D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.87D-09 Max=2.80D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.94D-09 Max=1.68D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.80D-09 Max=1.13D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.83D-09 Max=1.11D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.16D-09 Max=1.59D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.38D-09 Max=6.36D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=9.68D-10 Max=4.61D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.23D-10 Max=2.96D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.95D-10 Max=2.96D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.82D-10 Max=1.29D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.48D-10 Max=9.02D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.44D-10 Max=7.54D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=9.47D-11 Max=5.03D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.79D-11 Max=2.17D-09 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=1.91D-11 Max=6.97D-10 NDo=     1
 Linear equations converged to 1.764D-10 1.764D-09 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53648015     a.u. after    9 cycles
            Convg  =    0.6480D-07                    81 Fock formations.
              S**2 =  1.0853                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0853 S= 0.6555
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0853,   after     0.7518
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13227 LenP2D=   52288.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000061213   -0.000070655   -0.000084019
      3        6           0.000011651   -0.000121699    0.000438807
      4        6           0.000206708    0.000269532   -0.000154933
      5        7          -0.000079362   -0.000076486   -0.000491453
      6        6          -0.000109203   -0.000436498    0.000260609
      7        7           0.000437539    0.000220826    0.000085390
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000171681   -0.000788790    0.000016820
     10        6          -0.000687577   -0.000085759    0.000219697
     11        6           0.000065143   -0.000897140    0.000646144
     12        7           0.000401651    0.000404888   -0.000325404
     13        6           0.000189366    0.000407796   -0.000470807
     14        7           0.000219792   -0.000466570   -0.000563762
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000028134    0.000205055    0.000085321
     17        6           0.000442442    0.000405176   -0.000588554
     18        6          -0.000718760   -0.000382982    0.000626384
     19        7          -0.000091053   -0.000221114    0.000258790
     20        6           0.000318445    0.000182129    0.000454052
     21        7           0.000291004   -0.001288757   -0.001756432
     22        1          -0.000042928    0.000023655    0.000020762
     23        1          -0.000020506    0.000026798   -0.000012501
     24        1          -0.000016970   -0.000020568   -0.000034871
     25        1          -0.000034691   -0.000153666   -0.000060727
     26        1           0.000094301    0.000028165    0.000151533
     27        1          -0.000143258    0.000625670   -0.000438161
     28        1           0.000058382   -0.000212148    0.000047851
     29        1           0.000077778   -0.000114093    0.000077230
     30        1          -0.001753111   -0.001206211   -0.000408426
     31        1          -0.000132449    0.000293939    0.000012038
     32        1           0.001120754   -0.000770011    0.001363303
     33        1          -0.001045005    0.001238482   -0.001580844
     34        1           0.001663469    0.001198447    0.001005040
     35        1          -0.000263923   -0.000096355   -0.000093190
     36        1           0.000217864    0.000221855    0.000070604
     37        1           0.000238758    0.000106198   -0.000160585
     38        1           0.000010464   -0.000004731   -0.000024519
     39        1           0.000010097   -0.000076425    0.000008060
     40        1           0.000051641   -0.000034286    0.000044404
     41        1          -0.000040320   -0.000060679    0.000119993
     42        1           0.000073350   -0.000152394   -0.000020255
     43        1           0.000060336    0.000086632   -0.000006419
     44        1          -0.000001269    0.000002815   -0.000034628
     45        1          -0.000029137    0.000025847   -0.000006550
     46        8           0.001297248    0.001370080    0.001029617
     47        1          -0.002058269   -0.003235465   -0.001990108
     48        1          -0.000418485    0.001066859    0.000279996
     49       27          -0.000032179    0.001854894    0.002395263
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003235465 RMS     0.000669523

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004164422 RMS     0.000451442
 Search for a local minimum.
 Step number  22 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22
 DE= -4.66D-04 DEPred=-3.30D-04 R= 1.41D+00
 TightC=F SS=  1.41D+00  RLast= 2.90D-01 DXNew= 2.4668D+00 8.6923D-01
 Trust test= 1.41D+00 RLast= 2.90D-01 DXMaxT set to 1.47D+00
 ITU=  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00098   0.00230   0.00230   0.00232   0.00467
     Eigenvalues ---    0.00759   0.00783   0.00792   0.00911   0.01097
     Eigenvalues ---    0.01420   0.01451   0.01468   0.01593   0.01680
     Eigenvalues ---    0.01841   0.01852   0.01866   0.01918   0.01934
     Eigenvalues ---    0.02024   0.02072   0.02143   0.02167   0.02267
     Eigenvalues ---    0.02282   0.02317   0.02774   0.02845   0.03784
     Eigenvalues ---    0.03972   0.04060   0.04089   0.04581   0.04936
     Eigenvalues ---    0.05303   0.05317   0.05345   0.05352   0.05378
     Eigenvalues ---    0.05421   0.05550   0.05569   0.05570   0.06971
     Eigenvalues ---    0.08294   0.09234   0.09465   0.09494   0.09636
     Eigenvalues ---    0.10233   0.11672   0.11968   0.12205   0.12918
     Eigenvalues ---    0.12980   0.13064   0.14323   0.15466   0.15977
     Eigenvalues ---    0.15992   0.15996   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16007   0.16012   0.16029   0.16059
     Eigenvalues ---    0.16104   0.16251   0.16458   0.21816   0.22234
     Eigenvalues ---    0.22623   0.22755   0.22791   0.23317   0.23491
     Eigenvalues ---    0.23584   0.24197   0.24511   0.24798   0.24994
     Eigenvalues ---    0.25660   0.27399   0.27907   0.28020   0.31771
     Eigenvalues ---    0.32006   0.32166   0.33711   0.33718   0.33763
     Eigenvalues ---    0.33820   0.33843   0.34002   0.34018   0.34024
     Eigenvalues ---    0.34085   0.34101   0.34171   0.34237   0.34257
     Eigenvalues ---    0.34402   0.35200   0.36003   0.36195   0.36282
     Eigenvalues ---    0.36323   0.36364   0.36599   0.39191   0.39716
     Eigenvalues ---    0.40450   0.42720   0.42928   0.43038   0.45242
     Eigenvalues ---    0.45421   0.45473   0.45571   0.45586   0.45719
     Eigenvalues ---    0.47529   0.49444   0.49649   0.50022   0.52292
     Eigenvalues ---    0.54346   0.54789   0.550191000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19
 RFO step:  Lambda=-1.35814590D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.79370   -0.75944   -0.44151    0.40724
 Iteration  1 RMS(Cart)=  0.07944851 RMS(Int)=  0.00408328
 Iteration  2 RMS(Cart)=  0.00644739 RMS(Int)=  0.00018245
 Iteration  3 RMS(Cart)=  0.00003950 RMS(Int)=  0.00018212
 New curvilinear step failed, DQL= 2.50D-05 SP=-3.33D-04.
 ITry= 1 IFail=1 DXMaxC= 5.09D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07319046 RMS(Int)=  0.00345152
 Iteration  2 RMS(Cart)=  0.00540932 RMS(Int)=  0.00015931
 Iteration  3 RMS(Cart)=  0.00003015 RMS(Int)=  0.00015910
 New curvilinear step failed, DQL= 7.24D-06 SP=-5.63D-04.
 ITry= 2 IFail=1 DXMaxC= 4.65D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06697493 RMS(Int)=  0.00287133
 Iteration  2 RMS(Cart)=  0.00446504 RMS(Int)=  0.00014241
 Iteration  3 RMS(Cart)=  0.00002173 RMS(Int)=  0.00014228
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00014228
 ITry= 3 IFail=0 DXMaxC= 4.20D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00011  -0.00001   0.00000   0.00000  -6.39522
    Y1       -5.00425  -0.00009   0.00002   0.00000   0.00000  -5.00425
    Z1        5.81251   0.00011   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00015   0.00003   0.00000   0.00000  -3.86642
    Y8        7.95292  -0.00061  -0.00004   0.00000   0.00000   7.95292
    Z8        5.10348   0.00024   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00007  -0.00001   0.00000   0.00000   9.87685
   Y15        0.52824  -0.00001   0.00002   0.00000   0.00000   0.52824
   Z15        4.60240   0.00006   0.00000   0.00000   0.00000   4.60240
    R1        2.93750  -0.00009  -0.00011  -0.00086  -0.00076   2.93674
    R2        2.06930   0.00003  -0.00005   0.00013   0.00010   2.06941
    R3        2.07170   0.00003   0.00007   0.00017   0.00015   2.07185
    R4        2.07244  -0.00003  -0.00006  -0.00028  -0.00029   2.07215
    R5        2.84395  -0.00016   0.00009  -0.00024  -0.00015   2.84380
    R6        2.07121   0.00003   0.00001   0.00028   0.00023   2.07145
    R7        2.07478  -0.00002   0.00000  -0.00012  -0.00009   2.07469
    R8        2.61447   0.00043   0.00031   0.00112   0.00111   2.61558
    R9        2.65197   0.00012   0.00002  -0.00106  -0.00080   2.65116
   R10        2.66530  -0.00039  -0.00033  -0.00081  -0.00104   2.66426
   R11        2.03455   0.00062   0.00094   0.00087   0.00163   2.03618
   R12        2.57815  -0.00011   0.00059  -0.00019   0.00048   2.57863
   R13        1.91755   0.00022   0.00027   0.00012   0.00036   1.91792
   R14        2.54714   0.00048   0.00028  -0.00015   0.00016   2.54730
   R15        2.03486   0.00009   0.00027  -0.00017   0.00013   2.03499
   R16        3.71863  -0.00043   0.00047  -0.00285  -0.00188   3.71675
   R17        2.92370   0.00148   0.00297  -0.00082   0.00241   2.92612
   R18        2.06703   0.00210   0.00378   0.00256   0.00578   2.07281
   R19        2.06780   0.00028   0.00004   0.00031   0.00028   2.06808
   R20        2.06575   0.00191   0.00339   0.00208   0.00506   2.07081
   R21        2.84563   0.00053   0.00004   0.00070   0.00057   2.84620
   R22        2.06978   0.00221   0.00391   0.00306   0.00636   2.07614
   R23        2.06857   0.00223   0.00385   0.00302   0.00627   2.07484
   R24        2.61521   0.00082   0.00023   0.00076   0.00073   2.61594
   R25        2.64955   0.00082   0.00024   0.00202   0.00190   2.65145
   R26        2.66244   0.00052   0.00105   0.00164   0.00229   2.66473
   R27        2.03429   0.00026  -0.00035   0.00038  -0.00004   2.03425
   R28        2.58072   0.00023   0.00043  -0.00066  -0.00003   2.58068
   R29        1.91729   0.00031   0.00012   0.00040   0.00044   1.91773
   R30        2.54507   0.00075  -0.00042   0.00082   0.00023   2.54530
   R31        2.03534   0.00027   0.00021   0.00052   0.00062   2.03596
   R32        3.72095   0.00001   0.00235  -0.00443  -0.00126   3.71969
   R33        2.91504  -0.00007  -0.00012   0.00028   0.00008   2.91513
   R34        2.07330  -0.00001  -0.00002   0.00001   0.00002   2.07332
   R35        2.07268   0.00004   0.00006   0.00003   0.00009   2.07277
   R36        2.06771   0.00007   0.00002   0.00013   0.00010   2.06781
   R37        2.84660   0.00014   0.00027  -0.00047  -0.00009   2.84651
   R38        2.07807   0.00005   0.00000   0.00016   0.00012   2.07819
   R39        2.07865  -0.00002   0.00001  -0.00029  -0.00022   2.07843
   R40        2.62230   0.00038   0.00025  -0.00038  -0.00003   2.62227
   R41        2.65482  -0.00019   0.00010  -0.00048  -0.00029   2.65453
   R42        2.65861   0.00019  -0.00080  -0.00085  -0.00145   2.65716
   R43        2.03499   0.00000  -0.00005  -0.00009  -0.00012   2.03486
   R44        2.57792   0.00000   0.00029   0.00075   0.00087   2.57879
   R45        1.91820   0.00002   0.00000  -0.00003  -0.00002   1.91818
   R46        2.55333  -0.00016   0.00052  -0.00036   0.00023   2.55356
   R47        2.03914   0.00001  -0.00005   0.00001  -0.00005   2.03909
   R48        3.67392   0.00043   0.00420  -0.00029   0.00399   3.67790
   R49        1.83776   0.00416   0.00596   0.00237   0.00785   1.84562
   R50        1.84400   0.00094   0.00120   0.00153   0.00243   1.84643
   R51        3.75610   0.00118  -0.00036  -0.01271  -0.01052   3.74558
    A1        1.91472   0.00004  -0.00021   0.00009  -0.00018   1.91454
    A2        1.93970  -0.00002   0.00007   0.00006   0.00014   1.93984
    A3        1.94901  -0.00004   0.00021  -0.00056  -0.00024   1.94877
    A4        1.88560  -0.00002  -0.00008  -0.00045  -0.00044   1.88517
    A5        1.88247   0.00001   0.00007   0.00058   0.00051   1.88298
    A6        1.89030   0.00003  -0.00007   0.00030   0.00021   1.89052
    A7        1.96976  -0.00029   0.00033  -0.00203  -0.00142   1.96833
    A8        1.90426   0.00005  -0.00061   0.00063  -0.00010   1.90416
    A9        1.91591   0.00008   0.00042  -0.00051   0.00009   1.91600
   A10        1.89685   0.00012  -0.00075   0.00176   0.00069   1.89754
   A11        1.91778   0.00009   0.00043   0.00012   0.00056   1.91835
   A12        1.85563  -0.00004   0.00015   0.00018   0.00028   1.85590
   A13        2.28911   0.00009  -0.00139  -0.00017  -0.00166   2.28745
   A14        2.16682  -0.00016   0.00134  -0.00017   0.00133   2.16815
   A15        1.82567   0.00007   0.00010   0.00053   0.00052   1.82619
   A16        1.91432  -0.00016   0.00008  -0.00146  -0.00107   1.91326
   A17        2.22482   0.00054  -0.00005   0.00292   0.00228   2.22710
   A18        2.14286  -0.00038   0.00011  -0.00158  -0.00116   2.14170
   A19        1.91476   0.00000  -0.00018   0.00040   0.00012   1.91488
   A20        2.18125   0.00002   0.00015   0.00023   0.00034   2.18158
   A21        2.18707  -0.00002   0.00001  -0.00064  -0.00050   2.18657
   A22        1.90819  -0.00012  -0.00005  -0.00097  -0.00087   1.90732
   A23        2.17440  -0.00007  -0.00018  -0.00106  -0.00100   2.17340
   A24        2.20059   0.00019   0.00023   0.00203   0.00188   2.20247
   A25        1.86182   0.00021   0.00008   0.00147   0.00128   1.86310
   A26        2.14293  -0.00134   0.00023  -0.00842  -0.00676   2.13617
   A27        2.26814   0.00115  -0.00033   0.00848   0.00665   2.27479
   A28        1.94239   0.00060   0.00157   0.00368   0.00451   1.94690
   A29        1.92008  -0.00043  -0.00111  -0.00225  -0.00293   1.91715
   A30        1.94257   0.00013   0.00042  -0.00032   0.00012   1.94269
   A31        1.87617  -0.00022  -0.00104  -0.00400  -0.00420   1.87197
   A32        1.89347  -0.00011   0.00030   0.00304   0.00275   1.89622
   A33        1.88703   0.00001  -0.00022  -0.00032  -0.00048   1.88655
   A34        1.96489   0.00018   0.00051   0.00097   0.00117   1.96606
   A35        1.90275   0.00009   0.00157   0.00031   0.00182   1.90457
   A36        1.91337   0.00012  -0.00050  -0.00051  -0.00085   1.91252
   A37        1.91081  -0.00018   0.00005  -0.00028  -0.00014   1.91067
   A38        1.91447  -0.00028  -0.00140  -0.00168  -0.00272   1.91176
   A39        1.85422   0.00007  -0.00025   0.00123   0.00072   1.85494
   A40        2.28715   0.00067   0.00020   0.00382   0.00307   2.29022
   A41        2.16934  -0.00064   0.00008  -0.00408  -0.00303   2.16631
   A42        1.82655  -0.00003  -0.00023   0.00039   0.00007   1.82662
   A43        1.91189  -0.00012   0.00025  -0.00106  -0.00055   1.91133
   A44        2.23805   0.00008   0.00061   0.00029   0.00080   2.23885
   A45        2.13215   0.00004  -0.00069   0.00097   0.00005   2.13220
   A46        1.91546   0.00004   0.00002  -0.00008  -0.00006   1.91539
   A47        2.18105   0.00002   0.00028   0.00097   0.00106   2.18212
   A48        2.18664  -0.00006  -0.00032  -0.00087  -0.00100   2.18564
   A49        1.90477   0.00002   0.00043   0.00008   0.00042   1.90520
   A50        2.17426  -0.00012  -0.00040  -0.00109  -0.00125   2.17301
   A51        2.20415   0.00009   0.00000   0.00102   0.00083   2.20498
   A52        1.86604   0.00008  -0.00043   0.00060   0.00009   1.86612
   A53        2.08915  -0.00015  -0.00205  -0.00051  -0.00276   2.08639
   A54        2.32207   0.00007   0.00207  -0.00207   0.00072   2.32278
   A55        1.94669  -0.00001  -0.00051   0.00008  -0.00046   1.94623
   A56        1.94804  -0.00006  -0.00024  -0.00057  -0.00069   1.94736
   A57        1.91550   0.00001   0.00017  -0.00010   0.00012   1.91561
   A58        1.89632   0.00005   0.00016   0.00073   0.00072   1.89704
   A59        1.87712   0.00002   0.00042   0.00072   0.00099   1.87811
   A60        1.87750   0.00000   0.00004  -0.00085  -0.00062   1.87688
   A61        1.98405  -0.00002  -0.00017  -0.00334  -0.00279   1.98126
   A62        1.90928  -0.00009  -0.00092  -0.00108  -0.00182   1.90747
   A63        1.90576   0.00008   0.00061   0.00210   0.00228   1.90804
   A64        1.90494   0.00001   0.00021   0.00019   0.00035   1.90529
   A65        1.90026   0.00004   0.00049   0.00179   0.00191   1.90217
   A66        1.85513  -0.00002  -0.00022   0.00061   0.00027   1.85541
   A67        2.31899  -0.00006  -0.00033  -0.00378  -0.00331   2.31568
   A68        2.13500   0.00010   0.00037   0.00380   0.00337   2.13837
   A69        1.82911  -0.00004  -0.00002   0.00003   0.00000   1.82911
   A70        1.90850  -0.00007   0.00029   0.00028   0.00050   1.90899
   A71        2.24495  -0.00001  -0.00018  -0.00124  -0.00119   2.24376
   A72        2.12970   0.00009  -0.00014   0.00097   0.00062   2.13033
   A73        1.91329   0.00003  -0.00020  -0.00023  -0.00039   1.91289
   A74        2.18369   0.00001  -0.00019   0.00032   0.00006   2.18375
   A75        2.18620  -0.00004   0.00041  -0.00007   0.00034   2.18654
   A76        1.90528   0.00016   0.00002  -0.00020  -0.00014   1.90515
   A77        2.16799  -0.00005  -0.00039   0.00023  -0.00021   2.16779
   A78        2.20989  -0.00012   0.00037  -0.00006   0.00033   2.21022
   A79        1.86859  -0.00008  -0.00006   0.00010   0.00002   1.86861
   A80        2.26599  -0.00084   0.00221  -0.01011  -0.00580   2.26019
   A81        2.14714   0.00093  -0.00246   0.01023   0.00567   2.15281
   A82        1.96697   0.00027  -0.00051   0.00039  -0.00117   1.96580
   A83        2.17933  -0.00044  -0.01150  -0.01464  -0.02416   2.15517
   A84        2.12297   0.00014   0.00585   0.00933   0.01236   2.13534
   A85        2.30430   0.00043   0.00880   0.02355   0.02754   2.33184
   A86        1.70749   0.00016  -0.00026  -0.00291  -0.00305   1.70443
   A87        1.60509  -0.00009   0.00945  -0.01236  -0.00132   1.60376
   A88        1.67085   0.00000   0.00276  -0.00991  -0.00518   1.66566
   A89        1.56083   0.00007   0.00487   0.00552   0.00862   1.56945
   A90        2.81396  -0.00033  -0.02185   0.01663  -0.00846   2.80550
    D1        3.13838   0.00000  -0.00504  -0.00105  -0.00588   3.13250
    D2        1.02786   0.00000  -0.00388  -0.00240  -0.00575   1.02210
    D3       -0.99914  -0.00004  -0.00395  -0.00269  -0.00608  -1.00522
    D4        1.05426   0.00001  -0.00485  -0.00058  -0.00531   1.04895
    D5       -1.05627   0.00001  -0.00368  -0.00193  -0.00519  -1.06146
    D6       -3.08326  -0.00002  -0.00375  -0.00222  -0.00551  -3.08878
    D7       -1.05869   0.00001  -0.00496  -0.00062  -0.00551  -1.06420
    D8        3.11397   0.00001  -0.00379  -0.00197  -0.00539   3.10858
    D9        1.08698  -0.00002  -0.00386  -0.00226  -0.00571   1.08126
   D10       -1.42367   0.00012   0.01841   0.04546   0.05485  -1.36882
   D11        1.64781   0.00020   0.01954   0.04964   0.05929   1.70710
   D12        0.69107   0.00009   0.01732   0.04618   0.05428   0.74535
   D13       -2.52064   0.00016   0.01846   0.05035   0.05873  -2.46191
   D14        2.71490   0.00016   0.01731   0.04746   0.05532   2.77022
   D15       -0.49681   0.00023   0.01845   0.05163   0.05976  -0.43705
   D16        3.07641  -0.00006   0.00231  -0.00080   0.00161   3.07801
   D17       -0.01362  -0.00008  -0.00104   0.00189   0.00049  -0.01313
   D18       -0.00524  -0.00012   0.00130  -0.00435  -0.00223  -0.00747
   D19       -3.09526  -0.00014  -0.00206  -0.00166  -0.00335  -3.09861
   D20       -3.08324   0.00006  -0.00134  -0.00119  -0.00225  -3.08549
   D21        0.07365  -0.00001   0.00055  -0.00044   0.00023   0.07388
   D22        0.00382   0.00012  -0.00053   0.00204   0.00112   0.00494
   D23       -3.12248   0.00005   0.00137   0.00279   0.00360  -3.11888
   D24        0.00483   0.00007  -0.00161   0.00515   0.00256   0.00739
   D25       -2.99693  -0.00016  -0.00146  -0.00606  -0.00622  -3.00314
   D26        3.09774   0.00013   0.00152   0.00277   0.00374   3.10148
   D27        0.09599  -0.00011   0.00166  -0.00844  -0.00504   0.09095
   D28       -0.00094  -0.00008  -0.00046   0.00113   0.00045  -0.00049
   D29        3.14062  -0.00007  -0.00113   0.00179   0.00027   3.14089
   D30        3.12530  -0.00001  -0.00236   0.00039  -0.00203   3.12327
   D31       -0.01633  -0.00001  -0.00303   0.00104  -0.00221  -0.01854
   D32       -0.00232   0.00000   0.00125  -0.00378  -0.00182  -0.00414
   D33        2.98579  -0.00002   0.00117   0.00660   0.00639   2.99218
   D34        3.13930   0.00000   0.00193  -0.00445  -0.00163   3.13767
   D35       -0.15577  -0.00002   0.00186   0.00593   0.00657  -0.14920
   D36        0.93387   0.00008  -0.03027   0.01123  -0.02121   0.91266
   D37        2.76737   0.00040  -0.02393   0.00359  -0.02086   2.74651
   D38       -0.65442   0.00005  -0.04391   0.01376  -0.03327  -0.68769
   D39       -2.03264  -0.00006  -0.03016  -0.00168  -0.03137  -2.06402
   D40       -0.19914   0.00026  -0.02382  -0.00932  -0.03102  -0.23017
   D41        2.66226  -0.00008  -0.04380   0.00085  -0.04343   2.61882
   D42       -1.06040  -0.00024  -0.01577  -0.01324  -0.02634  -1.08674
   D43        1.06357  -0.00028  -0.01426  -0.01274  -0.02446   1.03910
   D44        3.08660  -0.00009  -0.01396  -0.01137  -0.02305   3.06355
   D45       -3.13795  -0.00006  -0.01474  -0.00912  -0.02205   3.12318
   D46       -1.01398  -0.00010  -0.01324  -0.00863  -0.02018  -1.03416
   D47        1.00905   0.00009  -0.01293  -0.00726  -0.01876   0.99029
   D48        1.05401   0.00012  -0.01401  -0.00704  -0.01961   1.03440
   D49       -3.10521   0.00008  -0.01250  -0.00654  -0.01773  -3.12294
   D50       -1.08218   0.00027  -0.01220  -0.00517  -0.01631  -1.09849
   D51        0.70674  -0.00034  -0.03746  -0.13138  -0.14260   0.56414
   D52       -2.41381  -0.00041  -0.04180  -0.14073  -0.15442  -2.56823
   D53       -1.41265  -0.00045  -0.03983  -0.13221  -0.14560  -1.55825
   D54        1.74999  -0.00052  -0.04418  -0.14157  -0.15742   1.59257
   D55        2.84230  -0.00026  -0.03876  -0.13258  -0.14484   2.69746
   D56       -0.27825  -0.00033  -0.04310  -0.14194  -0.15666  -0.43491
   D57       -3.11271  -0.00016  -0.00601  -0.00346  -0.00877  -3.12148
   D58       -0.02127   0.00000  -0.00225   0.00112  -0.00138  -0.02265
   D59        0.01091  -0.00010  -0.00230   0.00448   0.00131   0.01222
   D60        3.10235   0.00005   0.00146   0.00905   0.00870   3.11105
   D61        3.11409   0.00022   0.00512   0.00144   0.00622   3.12030
   D62       -0.03571   0.00008   0.00258   0.00447   0.00613  -0.02959
   D63       -0.01110   0.00016   0.00172  -0.00591  -0.00302  -0.01412
   D64        3.12228   0.00001  -0.00082  -0.00287  -0.00311   3.11918
   D65       -0.00694   0.00001   0.00208  -0.00152   0.00084  -0.00610
   D66        3.03262   0.00008   0.00030  -0.01857  -0.01460   3.01803
   D67       -3.10200  -0.00013  -0.00145  -0.00574  -0.00604  -3.10805
   D68       -0.06244  -0.00007  -0.00323  -0.02280  -0.02148  -0.08392
   D69        0.00721  -0.00016  -0.00048   0.00521   0.00368   0.01089
   D70       -3.13244  -0.00012  -0.00183   0.00085  -0.00113  -3.13357
   D71       -3.12614  -0.00001   0.00207   0.00215   0.00376  -3.12239
   D72        0.01739   0.00002   0.00072  -0.00221  -0.00105   0.01634
   D73       -0.00021   0.00009  -0.00096  -0.00226  -0.00274  -0.00296
   D74       -3.02045   0.00003   0.00163   0.01786   0.01596  -3.00449
   D75        3.13939   0.00005   0.00042   0.00220   0.00218   3.14157
   D76        0.11916  -0.00001   0.00301   0.02231   0.02088   0.14004
   D77       -0.64569   0.00019   0.03251   0.00782   0.03877  -0.60692
   D78       -2.49490  -0.00019   0.02782   0.01293   0.03812  -2.45678
   D79        0.96228   0.00014   0.04839  -0.00329   0.04584   1.00812
   D80        2.36217   0.00027   0.02985  -0.01431   0.01838   2.38054
   D81        0.51295  -0.00010   0.02516  -0.00920   0.01773   0.53068
   D82       -2.31304   0.00022   0.04572  -0.02542   0.02545  -2.28760
   D83       -1.06005  -0.00005  -0.00233   0.00383   0.00075  -1.05930
   D84        3.08899   0.00001  -0.00180   0.00670   0.00356   3.09255
   D85        1.06546   0.00004  -0.00137   0.00539   0.00297   1.06843
   D86        1.06486  -0.00003  -0.00265   0.00442   0.00086   1.06572
   D87       -1.06928   0.00003  -0.00212   0.00729   0.00367  -1.06561
   D88       -3.09282   0.00006  -0.00169   0.00598   0.00308  -3.08974
   D89       -3.13853  -0.00007  -0.00263   0.00294  -0.00027  -3.13880
   D90        1.01051  -0.00001  -0.00211   0.00581   0.00254   1.01306
   D91       -1.01302   0.00003  -0.00167   0.00451   0.00195  -1.01107
   D92       -0.00423  -0.00004  -0.01723  -0.03081  -0.04187  -0.04610
   D93        3.12079   0.00011  -0.01454  -0.02517  -0.03466   3.08612
   D94        2.13231  -0.00017  -0.01838  -0.03437  -0.04587   2.08644
   D95       -1.02586  -0.00001  -0.01569  -0.02873  -0.03867  -1.06452
   D96       -2.13279  -0.00016  -0.01825  -0.03256  -0.04431  -2.17709
   D97        0.99223   0.00000  -0.01556  -0.02692  -0.03710   0.95513
   D98        3.12810   0.00005   0.00539   0.00524   0.00957   3.13767
   D99       -0.02286   0.00009  -0.00163   0.00613   0.00326  -0.01960
   D100       0.00100  -0.00009   0.00303   0.00027   0.00325   0.00425
   D101       3.13322  -0.00005  -0.00398   0.00116  -0.00305   3.13016
   D102      -3.13134  -0.00002  -0.00362  -0.00783  -0.00990  -3.14124
   D103       0.00538  -0.00007  -0.00214  -0.00531  -0.00641  -0.00102
   D104      -0.00231   0.00010  -0.00159  -0.00359  -0.00446  -0.00677
   D105       3.13441   0.00005  -0.00011  -0.00108  -0.00097   3.13345
   D106       0.00065   0.00005  -0.00342   0.00313  -0.00093  -0.00027
   D107      -3.08319  -0.00009   0.00255  -0.00187   0.00102  -3.08217
   D108      -3.13230   0.00001   0.00304   0.00232   0.00491  -3.12740
   D109       0.06704  -0.00013   0.00902  -0.00267   0.00685   0.07389
   D110       0.00282  -0.00008  -0.00051   0.00572   0.00406   0.00688
   D111       3.13828  -0.00004   0.00140   0.00046   0.00176   3.14004
   D112      -3.13389  -0.00002  -0.00199   0.00320   0.00056  -3.13333
   D113       0.00157   0.00002  -0.00008  -0.00206  -0.00174  -0.00017
   D114      -0.00212   0.00002   0.00238  -0.00537  -0.00192  -0.00404
   D115       3.08659   0.00007  -0.00286  -0.00160  -0.00417   3.08242
   D116      -3.13739  -0.00002   0.00042   0.00004   0.00045  -3.13693
   D117      -0.04868   0.00003  -0.00482   0.00381  -0.00180  -0.05048
   D118      -1.46240  -0.00017  -0.01427  -0.00244  -0.01609  -1.47849
   D119       0.87402   0.00032  -0.00427   0.01854   0.01037   0.88439
   D120       2.71221   0.00024  -0.00234   0.02104   0.01456   2.72677
   D121       1.74504  -0.00028  -0.00759  -0.00770  -0.01362   1.73142
   D122      -2.20173   0.00021   0.00241   0.01328   0.01284  -2.18888
   D123      -0.36354   0.00013   0.00434   0.01578   0.01704  -0.34650
   D124      -0.48473  -0.00030  -0.03552  -0.01684  -0.04924  -0.53397
   D125      -2.78915  -0.00073  -0.04503  -0.04039  -0.07712  -2.86627
   D126       1.63833  -0.00065  -0.04809  -0.03953  -0.07950   1.55883
   D127       2.84858  -0.00010   0.01150   0.01658   0.02439   2.87297
   D128       0.54417  -0.00053   0.00198  -0.00697  -0.00350   0.54067
   D129      -1.31154  -0.00045  -0.00108  -0.00610  -0.00588  -1.31741
         Item               Value     Threshold  Converged?
 Maximum Force            0.004164     0.000015     NO 
 RMS     Force            0.000457     0.000010     NO 
 Maximum Displacement     0.420396     0.000060     NO 
 RMS     Displacement     0.067316     0.000040     NO 
 Predicted change in Energy=-4.091101D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384206   -2.648135    3.075850
      2          6           0       -3.245391   -3.242147    1.646524
      3          6           0       -2.053884   -2.700636    0.903742
      4          6           0       -1.860909   -1.496438    0.249206
      5          7           0       -0.818575   -3.358568    0.806976
      6          6           0        0.069006   -2.574008    0.129726
      7          7           0       -0.535180   -1.422353   -0.224791
      8          6           0       -2.046023    4.208505    2.700645
      9          6           0       -1.130848    4.888875    1.653172
     10          6           0       -0.389243    3.895059    0.798287
     11          6           0       -0.742555    2.633438    0.351339
     12          7           0        0.897766    4.107330    0.281368
     13          6           0        1.297439    3.009930   -0.426405
     14          7           0        0.315072    2.088676   -0.405686
     15          6           0        5.226606    0.279532    2.435484
     16          6           0        5.437400   -0.315445    1.027918
     17          6           0        4.186485   -0.332220    0.188932
     18          6           0        2.874656    0.038265    0.448573
     19          7           0        4.177676   -0.772639   -1.144925
     20          6           0        2.913926   -0.675750   -1.650671
     21          7           0        2.092559   -0.179002   -0.699582
     22          1           0       -4.269116   -3.067947    3.565644
     23          1           0       -3.500509   -1.558481    3.041708
     24          1           0       -2.512051   -2.882323    3.697851
     25          1           0       -4.151216   -3.013010    1.073333
     26          1           0       -3.184658   -4.336867    1.703450
     27          1           0       -2.565748   -0.689359    0.135912
     28          1           0       -0.622424   -4.285106    1.171821
     29          1           0        1.089237   -2.847575   -0.079884
     30          1           0       -2.828679    3.607326    2.221914
     31          1           0       -2.546625    4.969759    3.306915
     32          1           0       -1.470106    3.562607    3.372932
     33          1           0       -1.740143    5.540687    1.012139
     34          1           0       -0.411691    5.543541    2.162822
     35          1           0       -1.646960    2.084552    0.550293
     36          1           0        1.444482    4.952745    0.408757
     37          1           0        2.250869    2.915497   -0.919163
     38          1           0        4.888088    1.321935    2.385066
     39          1           0        4.495894   -0.299823    3.012989
     40          1           0        6.170638    0.264462    2.988597
     41          1           0        5.823417   -1.340982    1.121071
     42          1           0        6.213280    0.259998    0.502029
     43          1           0        2.453983    0.422161    1.362444
     44          1           0        4.988563   -1.109928   -1.653883
     45          1           0        2.640796   -0.950957   -2.657642
     46          8           0       -1.484039    0.618722   -1.953272
     47          1           0       -2.100784   -0.069866   -2.268443
     48          1           0       -1.675565    1.497896   -2.334160
     49         27           0        0.212803    0.218286   -1.010407
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554057   0.000000
     3  C    2.547658   1.504875   0.000000
     4  C    3.411269   2.629979   1.384106   0.000000
     5  N    3.497851   2.570570   1.402935   2.205696   0.000000
     6  C    4.539803   3.705714   2.263139   2.213595   1.364552
     7  N    4.529207   3.762807   2.283431   1.409865   2.212190
     8  C    6.996072   7.619834   7.138988   6.212100   7.896405
     9  C    7.994257   8.401480   7.682078   6.578475   8.296619
    10  C    7.547879   7.734132   6.803333   5.615650   7.266326
    11  C    6.503560   6.516456   5.520605   4.279839   6.009785
    12  N    8.472350   8.546591   7.446340   6.246081   7.678654
    13  C    8.136171   8.001426   6.753608   5.544272   6.823233
    14  N    6.945727   6.730984   5.501278   4.244622   5.694574
    15  C    9.117422   9.208660   8.014560   7.626712   7.240996
    16  C    9.351801   9.183633   7.862817   7.434140   6.960361
    17  C    8.426928   8.113263   6.712865   6.158734   5.881444
    18  C    7.300183   7.046359   5.656789   4.982031   5.030595
    19  N    8.860840   8.306178   6.837146   6.239551   5.954786
    20  C    8.117682   7.442787   5.941745   5.204047   5.212400
    21  N    7.095453   6.586409   5.110996   4.273844   4.566624
    22  H    1.095083   2.182058   3.482512   4.389517   4.427295
    23  H    1.096374   2.201443   2.822789   3.238858   3.927735
    24  H    1.096533   2.207986   2.837247   3.773303   3.384055
    25  H    2.175204   1.096162   2.127238   2.867871   3.361079
    26  H    2.185204   1.097880   2.143696   3.454732   2.712762
    27  H    3.626281   3.043123   2.212872   1.077502   3.260003
    28  H    3.732619   2.862353   2.152090   3.187747   1.014918
    29  H    5.478150   4.682433   3.296714   3.261477   2.165037
    30  H    6.337871   6.886219   6.490629   5.556668   7.386897
    31  H    7.667284   8.407175   8.053136   7.185506   8.865489
    32  H    6.505793   7.241326   6.757655   5.958550   7.410215
    33  H    8.603409   8.933443   8.248005   7.079391   8.949197
    34  H    8.762022   9.245796   8.499914   7.437974   9.013957
    35  H    5.638686   5.668371   4.815448   3.599988   5.511775
    36  H    9.391644   9.522774   8.429580   7.248656   8.623104
    37  H    8.869509   8.643391   7.307176   6.143042   7.194785
    38  H    9.201602   9.355735   8.158822   7.619323   7.547416
    39  H    8.222803   8.393569   7.287827   7.034154   6.516594
    40  H    9.989288  10.137015   8.987835   8.666647   8.169144
    41  H    9.503165   9.280831   7.996735   7.735191   6.948768
    42  H   10.353431  10.150929   8.790491   8.266892   7.914164
    43  H    6.815198   6.781646   5.503011   4.851660   5.031113
    44  H    9.738568   9.123434   7.659495   7.119438   6.695899
    45  H    8.488462   7.643468   6.146939   5.386340   5.455953
    46  O    6.290871   5.564819   4.416491   3.076824   4.886784
    47  H    6.070923   5.167249   4.121397   2.903654   4.681648
    48  H    7.026894   6.385782   5.315525   3.959062   5.846915
    49  Co   6.152426   5.567135   4.161964   2.971058   4.142525
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347973   0.000000
     8  C    7.555492   6.522836   0.000000
     9  C    7.710717   6.611594   1.548434   0.000000
    10  C    6.519646   5.416904   2.542073   1.506147   0.000000
    11  C    5.274963   4.101753   3.114338   2.632971   1.384297
    12  N    6.734249   5.734712   3.811697   2.570591   1.403088
    13  C    5.744449   4.800445   4.732205   3.708323   2.264558
    14  N    4.699770   3.617040   4.440466   3.764398   2.282242
    15  C    6.329301   6.570514   8.270326   7.891469   6.876788
    16  C    5.893005   6.202115   8.903132   8.403438   7.192415
    17  C    4.688577   4.863504   8.109935   7.594594   6.259272
    18  C    3.846726   3.770120   6.831970   6.404963   5.064602
    19  N    4.663779   4.845595   8.850686   8.250001   6.813239
    20  C    3.855745   3.806164   8.209202   7.631555   6.148220
    21  N    3.243235   2.945566   6.923845   6.450518   5.000092
    22  H    5.555971   5.569349   7.657488   8.764548   8.437720
    23  H    4.717242   4.413810   5.957347   7.007976   6.667384
    24  H    4.414570   4.628893   7.175754   8.153524   7.671160
    25  H    4.346653   4.158249   7.696119   8.479305   7.870800
    26  H    4.021269   4.385457   8.678379   9.451718   8.740610
    27  H    3.239424   2.188743   5.553111   5.956317   5.117890
    28  H    2.119409   3.186454   8.746735   9.200659   8.192008
    29  H    1.076869   2.165869   8.206672   8.233160   6.958462
    30  H    7.140218   6.045178   1.096882   2.201923   2.839075
    31  H    8.593281   7.574824   1.094383   2.178493   3.478864
    32  H    7.109521   6.218321   1.095827   2.198103   2.812043
    33  H    8.360619   7.173971   2.172401   1.098646   2.139803
    34  H    8.382074   7.364756   2.177755   1.097961   2.140083
    35  H    4.982328   3.759680   3.048678   3.057277   2.218397
    36  H    7.656487   6.705395   4.241493   2.860939   2.152436
    37  H    5.999613   5.202034   5.765254   4.684777   3.298388
    38  H    6.594580   6.614704   7.517565   7.034652   6.081863
    39  H    5.751736   6.087281   7.951054   7.773797   6.809295
    40  H    7.311632   7.624906   9.118767   8.745299   7.810936
    41  H    5.967945   6.499979   9.758071   9.351794   8.131264
    42  H    6.776600   6.992874   9.414920   8.757160   7.542861
    43  H    4.023026   3.854431   6.031354   5.734724   4.523629
    44  H    5.433859   5.714162   9.835296   9.185284   7.744923
    45  H    4.125266   4.028375   8.791903   8.179979   6.678956
    46  O    4.116353   2.837952   5.904347   5.600481   4.416337
    47  H    4.090224   2.908067   6.557385   6.396011   5.296681
    48  H    5.068991   3.778594   5.730087   5.262535   4.148884
    49  Co   3.019518   1.966817   5.898818   5.542062   4.141556
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206333   0.000000
    13  C    2.215448   1.365638   0.000000
    14  N    1.410116   2.210551   1.346916   0.000000
    15  C    6.746512   6.166937   5.575288   5.955537   0.000000
    16  C    6.880808   6.381736   5.505675   5.837231   1.542619
    17  C    5.754732   5.525741   4.460402   4.604579   2.550115
    18  C    4.452931   4.526957   3.476204   3.389014   3.088316
    19  N    6.168375   6.050307   4.808312   4.863467   3.876422
    20  C    5.322464   5.538549   4.206672   3.993254   4.791421
    21  N    4.129422   4.556581   3.297898   2.896239   4.456584
    22  H    7.434661   9.432271   9.157706   7.960967  10.131714
    23  H    5.693556   7.685422   7.477867   6.304359   8.939147
    24  H    6.689834   8.494378   8.138818   7.038642   8.454449
    25  H    6.634954   8.764625   8.259107   6.939915  10.031941
    26  H    7.508476   9.486462   8.865714   7.614733   9.622701
    27  H    3.796237   5.918218   5.378210   4.038555   8.182149
    28  H    6.968061   8.575364   7.710885   6.632686   7.526215
    29  H    5.795078   6.966912   5.871438   5.007201   5.764000
    30  H    2.966381   4.231089   4.939162   4.369639   8.718225
    31  H    4.177139   4.664928   5.705738   5.502123   9.120348
    32  H    3.243872   3.932087   4.732834   4.431398   7.516870
    33  H    3.143872   3.089838   4.207261   4.260342   8.845409
    34  H    3.443783   2.705042   4.005547   4.365949   7.718455
    35  H    1.076479   3.261837   3.237244   2.182540   7.352411
    36  H    3.188356   1.014817   2.119823   3.184615   6.344368
    37  H    3.264095   2.166247   1.077384   2.166703   5.201632
    38  H    6.128640   5.301570   4.862763   5.411901   1.097151
    39  H    6.567324   6.311202   5.745782   5.905213   1.096861
    40  H    7.769132   7.063986   6.553465   7.009748   1.094238
    41  H    7.713656   7.392648   6.466034   6.665989   2.170237
    42  H    7.351161   6.565466   5.708731   6.241544   2.170750
    43  H    4.016209   4.143791   3.351734   3.237050   2.976441
    44  H    7.132981   6.906489   5.666068   5.799188   4.325527
    45  H    5.774853   6.104277   4.740427   4.440683   5.842983
    46  O    3.149621   4.778807   3.973137   2.791521   8.025522
    47  H    4.001987   5.739495   4.942283   3.737048   8.714336
    48  H    3.061351   4.502461   3.842463   2.833843   8.477847
    49  Co   2.932579   4.154818   3.051355   1.968376   6.084089
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506309   0.000000
    18  C    2.651114   1.387648   0.000000
    19  N    2.552877   1.404714   2.212389   0.000000
    20  C    3.697645   2.263086   2.217698   1.364636   0.000000
    21  N    3.767072   2.279793   1.406108   2.213244   1.351285
    22  H   10.403498   9.507028   8.390361   9.940131   9.193946
    23  H    9.245902   8.290472   7.065173   8.780659   7.996412
    24  H    8.769901   7.980346   6.935723   8.523832   7.932016
    25  H    9.960947   8.802617   7.685277   8.905638   7.924596
    26  H    9.537717   8.524359   7.578375   8.661462   7.864263
    27  H    8.061381   6.761879   5.497744   6.864492   5.763583
    28  H    7.245714   6.302141   5.607512   6.383236   5.787891
    29  H    5.152225   3.999027   3.434393   3.870159   3.242482
    30  H    9.227232   8.298527   6.957799   8.922371   8.143658
    31  H    9.842351   9.119626   7.866387   9.900013   9.288006
    32  H    8.261477   7.569977   6.312671   8.432249   7.900632
    33  H    9.263458   8.384129   7.203515   8.918048   8.209445
    34  H    8.356291   7.717774   6.636776   8.479246   8.017608
    35  H    7.495082   6.324590   4.964136   6.705497   5.767598
    36  H    6.639321   5.957999   5.118506   6.531792   6.170937
    37  H    4.938025   3.939815   3.246271   4.167241   3.724487
    38  H    2.196499   2.837513   3.074366   4.165665   4.916832
    39  H    2.197085   2.841141   3.052695   4.196793   4.938994
    40  H    2.172139   3.482960   4.167299   4.704623   5.745691
    41  H    1.099732   2.136827   3.324119   2.857659   4.073110
    42  H    1.099857   2.134631   3.346406   2.814690   4.049133
    43  H    3.091399   2.224362   1.076802   3.268879   3.239725
    44  H    2.832793   2.155024   3.194882   1.015056   2.119584
    45  H    4.669927   3.297722   3.268306   2.163818   1.079041
    46  O    7.593845   6.135811   5.010391   5.885944   4.594489
    47  H    8.231071   6.755536   5.669998   6.416794   5.088817
    48  H    8.073788   6.639198   5.529796   6.389839   5.123995
    49  Co   5.633476   4.187078   3.040805   4.089040   2.916385
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.185906   0.000000
    23  H    6.868961   1.773063   0.000000
    24  H    6.917210   1.771783   1.777676   0.000000
    25  H    7.082341   2.495703   2.532503   3.097102   0.000000
    26  H    7.135223   2.500795   3.100020   2.558463   1.756098
    27  H    4.760077   4.508016   3.173768   4.183227   2.965101
    28  H    5.266248   4.528822   4.383416   3.452437   3.752374
    29  H    2.917527   6.484627   5.698409   5.219365   5.368392
    30  H    6.862215   6.959866   5.273422   6.662897   6.848152
    31  H    8.005235   8.224272   6.602890   7.861885   8.443234
    32  H    6.578570   7.199711   5.518858   6.536692   7.464264
    33  H    7.094676   9.328702   7.590536   8.874458   8.887224
    34  H    6.871108   9.539674   7.794355   8.818335   9.401362
    35  H    4.546412   6.520452   4.786907   5.943513   5.703508
    36  H    5.289919  10.341307   8.589612   9.373398   9.757394
    37  H    3.106316   9.920952   8.293571   8.810047   8.950079
    38  H    4.425251  10.223464   8.893624   8.611693  10.110461
    39  H    4.424228   9.208330   8.094906   7.499976   9.268018
    40  H    5.516344  10.973896   9.841597   9.262526  10.997760
    41  H    4.310948  10.526993   9.522172   8.859772  10.113915
    42  H    4.314734  11.416724  10.203653   9.809121  10.884013
    43  H    2.178067   7.888917   6.496064   6.405875   7.450680
    44  H    3.188127  10.806568   9.711545   9.383051   9.725995
    45  H    2.174966   9.537181   8.400435   8.406801   8.018957
    46  O    3.873004   7.197682   5.810008   6.726762   5.428043
    47  H    4.478545   6.908453   5.689720   6.608761   4.902431
    48  H    4.436507   7.898172   6.447621   7.501413   6.171558
    49  Co   1.946261   7.199109   5.776264   6.261494   5.816176
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.018027   0.000000
    28  H    2.617318   4.216517   0.000000
    29  H    4.864612   4.250104   2.561844   0.000000
    30  H    7.969048   4.783517   8.262006   7.893927   0.000000
    31  H    9.465278   6.487006   9.690909   9.262863   1.764372
    32  H    8.254002   5.455084   8.194513   7.717681   1.781169
    33  H   10.006528   6.345303   9.890450   8.919689   2.527123
    34  H   10.272431   6.899085   9.880729   8.814383   3.097459
    35  H    6.702902   2.951349   6.481397   5.675366   2.551395
    36  H   10.459543   6.927461   9.496960   7.823680   4.832969
    37  H    9.435031   6.108024   8.029738   5.938583   6.012220
    38  H    9.882098   8.041373   7.954660   6.155653   8.049728
    39  H    8.775163   7.635188   6.743112   5.259488   8.339123
    40  H   10.504541   9.239698   8.375257   6.702311   9.630693
    41  H    9.511041   8.471909   7.086558   5.111221  10.027780
    42  H   10.530708   8.837797   8.236105   6.020917   9.793857
    43  H    7.386400   5.285599   5.626631   3.825443   6.228200
    44  H    9.406718   7.774822   7.039142   4.549904   9.918848
    45  H    8.026171   5.914430   6.035722   3.556590   8.631522
    46  O    6.389177   2.691813   5.878446   4.706013   5.307729
    47  H    5.929419   2.526041   5.638193   4.762531   5.849348
    48  H    7.254248   3.417274   6.844277   5.622190   5.151424
    49  Co   6.297395   3.139779   5.073487   3.321674   5.584273
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772944   0.000000
    33  H    2.498474   3.091774   0.000000
    34  H    2.489201   2.551218   1.757516   0.000000
    35  H    4.090573   3.191115   3.488102   4.011327   0.000000
    36  H    4.932397   4.383336   3.294173   2.621290   4.219428
    37  H    6.715331   5.717209   5.152642   4.847109   4.247686
    38  H    8.332550   6.813451   7.975979   6.779308   6.830434
    39  H    8.800680   7.116254   8.775142   7.678026   7.034541
    40  H    9.911197   8.331052   9.712126   8.478068   8.388855
    41  H   10.707987   9.072570  10.226273   9.346576   8.238119
    42  H   10.333692   8.842156   9.560482   8.635063   8.069368
    43  H    7.033327   5.413218   6.626666   5.922940   4.498984
    44  H   10.878933   9.424216   9.829233   9.380759   7.687214
    45  H    9.876242   8.581352   8.648778   8.644828   6.155487
    46  O    6.908704   6.085647   5.751955   6.507381   2.905691
    47  H    7.528693   6.739268   6.509269   7.348434   3.576695
    48  H    6.680891   6.072573   5.248432   6.179601   2.943647
    49  Co   6.987862   5.764575   6.019355   6.230387   3.062262
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562033   0.000000
    38  H    5.380242   4.517997   0.000000
    39  H    6.609282   5.553398   1.782751   0.000000
    40  H    7.139477   6.137032   1.768455   1.767422   0.000000
    41  H    7.700225   5.919735   3.092515   2.534893   2.487099
    42  H    6.691189   4.977164   2.535680   3.093175   2.486937
    43  H    4.738649   3.385809   2.789304   2.723043   4.059898
    44  H    7.319221   4.923294   4.715630   4.762214   4.983861
    45  H    6.759265   4.257208   5.970366   6.001784   6.768828
    46  O    5.739266   4.504897   7.740782   7.827329   9.118204
    47  H    6.705440   5.447002   8.510969   8.453553   9.806358
    48  H    5.403172   4.407799   8.086013   8.361262   9.561172
    49  Co   5.093737   3.381861   5.882650   5.899239   7.175651
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760210   0.000000
    43  H    3.810515   3.859913   0.000000
    44  H    2.907015   2.832770   4.227248   0.000000
    45  H    4.955791   4.920627   4.252228   2.558283   0.000000
    46  O    8.166453   8.087392   5.151760   6.706150   4.469262
    47  H    8.711918   8.769720   5.845625   7.191540   4.838428
    48  H    8.731127   8.474092   5.645817   7.188472   4.973178
    49  Co   6.201089   6.188290   3.270302   4.998609   3.158427
                   46         47         48         49
    46  O    0.000000
    47  H    0.976658   0.000000
    48  H    0.977090   1.625733   0.000000
    49  Co   1.982074   2.649221   2.637358   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.032540   -0.870123    2.218807
      2          6           0       -4.954028   -1.617651    0.858612
      3          6           0       -3.556447   -1.671371    0.303157
      4          6           0       -2.804153   -0.717065   -0.359491
      5          7           0       -2.694096   -2.769327    0.441261
      6          6           0       -1.481391   -2.474415   -0.110443
      7          7           0       -1.511597   -1.222131   -0.608342
      8          6           0       -0.988202    4.822177    1.787442
      9          6           0        0.257451    4.972106    0.879963
     10          6           0        0.640296    3.682377    0.202834
     11          6           0       -0.130509    2.622891   -0.243962
     12          7           0        1.959803    3.314211   -0.100504
     13          6           0        1.971594    2.080247   -0.685450
     14          7           0        0.706956    1.628792   -0.790633
     15          6           0        4.024774   -1.660441    2.902801
     16          6           0        4.164984   -2.434942    1.576090
     17          6           0        3.141752   -2.045314    0.541608
     18          6           0        2.071401   -1.162447    0.563136
     19          7           0        3.136247   -2.584357   -0.755552
     20          6           0        2.102277   -2.050813   -1.468621
     21          7           0        1.432449   -1.173280   -0.689366
     22          1           0       -6.069254   -0.852845    2.571130
     23          1           0       -4.690565    0.166902    2.120480
     24          1           0       -4.424001   -1.362347    2.986779
     25          1           0       -5.601678   -1.111621    0.133315
     26          1           0       -5.351374   -2.634988    0.970322
     27          1           0       -3.098012    0.285744   -0.622230
     28          1           0       -2.942627   -3.654107    0.871907
     29          1           0       -0.642004   -3.148548   -0.135359
     30          1           0       -1.874520    4.531576    1.210260
     31          1           0       -1.213894    5.778381    2.269531
     32          1           0       -0.821374    4.076212    2.572644
     33          1           0        0.058614    5.739923    0.119736
     34          1           0        1.103902    5.339832    1.474788
     35          1           0       -1.197721    2.499398   -0.176035
     36          1           0        2.779822    3.883823    0.081056
     37          1           0        2.861830    1.566176   -1.007888
     38          1           0        4.148961   -0.580637    2.753334
     39          1           0        3.050707   -1.840381    3.373885
     40          1           0        4.796600   -1.988226    3.605793
     41          1           0        4.084763   -3.513579    1.774879
     42          1           0        5.171265   -2.270950    1.163550
     43          1           0        1.722914   -0.549865    1.377264
     44          1           0        3.801261   -3.265630   -1.107635
     45          1           0        1.880562   -2.300379   -2.494725
     46          8           0       -1.305416    0.833357   -2.554217
     47          1           0       -2.099522    0.414757   -2.938964
     48          1           0       -1.069756    1.671385   -2.997927
     49         27           0       -0.062721   -0.102056   -1.325670
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1977452      0.1752803      0.1209148
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2188.3030674703 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13232 LenP2D=   52297.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999531    0.002279   -0.000913    0.030523 Ang=   3.51 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0850 S= 0.6554
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.63D-05 Max=1.73D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.21D-05 Max=6.61D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.18D-05 Max=5.85D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=8.28D-06 Max=4.38D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=9.83D-06 Max=6.14D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=8.47D-06 Max=5.14D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.42D-06 Max=3.73D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.05D-06 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.30D-06 Max=2.52D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.92D-06 Max=2.16D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.80D-06 Max=1.24D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.01D-06 Max=7.13D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.66D-06 Max=7.34D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.44D-06 Max=6.18D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.01D-06 Max=4.53D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.95D-07 Max=2.43D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.78D-07 Max=1.99D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.89D-07 Max=2.05D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.14D-07 Max=1.09D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.08D-07 Max=9.36D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.76D-07 Max=9.40D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.11D-07 Max=4.94D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.84D-08 Max=2.66D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.31D-08 Max=3.08D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.29D-08 Max=1.91D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.98D-08 Max=5.36D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.06D-08 Max=2.20D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=7.17D-09 Max=3.23D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=5.50D-09 Max=4.19D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=2.56D-09 Max=1.41D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
 Restarting incremental Fock formation.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.48D-03 DF= -2.57D-10 DXR=  1.48D-03 DFR=  2.20D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.20D-07 Max=4.33D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.09D-07 Max=2.53D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.74D-07 Max=1.52D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.12D-07 Max=2.36D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.46D-07 Max=2.79D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.65D-07 Max=2.50D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.37D-07 Max=1.09D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.82D-07 Max=9.56D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.18D-07 Max=7.12D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.47D-08 Max=2.76D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.29D-08 Max=2.47D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.66D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.62D-08 Max=1.19D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.71D-08 Max=1.06D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.72D-08 Max=9.85D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.45D-09 Max=4.78D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.74D-09 Max=2.87D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.66D-09 Max=3.13D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.53D-09 Max=2.22D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.55D-09 Max=2.00D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.49D-09 Max=1.02D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.10D-09 Max=8.34D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.35D-09 Max=4.34D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.01D-09 Max=2.83D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.05D-10 Max=1.78D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.50D-10 Max=1.62D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.51D-10 Max=1.43D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.14D-10 Max=5.03D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=6.57D-11 Max=2.12D-09 NDo=     1
 Linear equations converged to 4.050D-10 4.050D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53700210     a.u. after    9 cycles
            Convg  =    0.1572D-06                    79 Fock formations.
              S**2 =  1.0799                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0799 S= 0.6532
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0799,   after     0.7517
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13232 LenP2D=   52297.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000009077   -0.000074129   -0.000072198
      3        6          -0.000197589    0.000146383    0.000036748
      4        6          -0.000302356    0.000325301    0.000311810
      5        7           0.000136464   -0.000060800   -0.000632938
      6        6          -0.000083804   -0.000496740    0.000616266
      7        7           0.000491442    0.000269654   -0.000580122
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000214480    0.000022932    0.000378536
     10        6          -0.000880801   -0.000013798   -0.000278277
     11        6           0.000626565   -0.000558457    0.000285035
     12        7           0.000403418    0.000190792   -0.000162836
     13        6          -0.000241263    0.000589249   -0.000884753
     14        7          -0.000074677   -0.000483687    0.000197371
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000069268    0.000078506    0.000107455
     17        6           0.000359481    0.000578468   -0.000562678
     18        6          -0.000580429   -0.000716147    0.000918209
     19        7          -0.000247599   -0.000661098    0.000489272
     20        6           0.000335721    0.000595760    0.000363379
     21        7          -0.000072800   -0.001223434   -0.001622727
     22        1          -0.000006715    0.000049600    0.000065169
     23        1          -0.000052811    0.000001401    0.000022641
     24        1           0.000040483   -0.000022332   -0.000044829
     25        1          -0.000068117   -0.000195162   -0.000025959
     26        1           0.000119775    0.000043446    0.000100723
     27        1           0.000278427    0.000140866   -0.000453525
     28        1          -0.000008577   -0.000027508    0.000106438
     29        1           0.000062025    0.000049644    0.000084693
     30        1          -0.000138244   -0.000054710   -0.000117768
     31        1          -0.000022197    0.000149553    0.000058039
     32        1           0.000050233   -0.000021485    0.000311658
     33        1           0.000113842    0.000383757   -0.000325011
     34        1           0.000316311   -0.000183535    0.000354190
     35        1          -0.000209003   -0.000116279    0.000090784
     36        1           0.000073441    0.000064004    0.000173952
     37        1           0.000093352   -0.000031915    0.000071177
     38        1           0.000024959   -0.000038780    0.000049451
     39        1          -0.000012250   -0.000018655    0.000091590
     40        1           0.000017025    0.000003148    0.000046741
     41        1          -0.000016318   -0.000055214   -0.000051353
     42        1           0.000069064   -0.000072839    0.000036257
     43        1           0.000047376    0.000281098   -0.000050987
     44        1          -0.000050448   -0.000028501   -0.000042780
     45        1          -0.000052525    0.000099267   -0.000016113
     46        8          -0.001996974   -0.000585090   -0.001257271
     47        1          -0.000226124   -0.000108120   -0.000371483
     48        1          -0.000243282    0.000159435    0.001134462
     49       27           0.002342596    0.001601624    0.001941136
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002342596 RMS     0.000482509

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002238750 RMS     0.000268390
 Search for a local minimum.
 Step number  23 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23
 DE= -5.22D-04 DEPred=-4.09D-04 R= 1.28D+00
 TightC=F SS=  1.41D+00  RLast= 4.50D-01 DXNew= 2.4668D+00 1.3514D+00
 Trust test= 1.28D+00 RLast= 4.50D-01 DXMaxT set to 1.47D+00
 ITU=  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00063   0.00230   0.00230   0.00236   0.00375
     Eigenvalues ---    0.00674   0.00770   0.00792   0.00942   0.01096
     Eigenvalues ---    0.01422   0.01452   0.01468   0.01592   0.01698
     Eigenvalues ---    0.01842   0.01852   0.01867   0.01911   0.01949
     Eigenvalues ---    0.02023   0.02079   0.02149   0.02166   0.02268
     Eigenvalues ---    0.02283   0.02317   0.02832   0.02896   0.03778
     Eigenvalues ---    0.03972   0.04059   0.04089   0.04565   0.04934
     Eigenvalues ---    0.05308   0.05321   0.05345   0.05352   0.05359
     Eigenvalues ---    0.05407   0.05567   0.05571   0.05573   0.07488
     Eigenvalues ---    0.08636   0.09105   0.09457   0.09475   0.09589
     Eigenvalues ---    0.10201   0.11621   0.11956   0.12073   0.12901
     Eigenvalues ---    0.12967   0.13090   0.14475   0.15099   0.15980
     Eigenvalues ---    0.15994   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16010   0.16025   0.16049   0.16074
     Eigenvalues ---    0.16126   0.16274   0.16443   0.21881   0.22200
     Eigenvalues ---    0.22429   0.22773   0.22786   0.23306   0.23490
     Eigenvalues ---    0.23552   0.24133   0.24448   0.24749   0.25028
     Eigenvalues ---    0.25543   0.27400   0.28014   0.28094   0.31760
     Eigenvalues ---    0.32021   0.32171   0.33712   0.33718   0.33763
     Eigenvalues ---    0.33826   0.33843   0.34003   0.34017   0.34023
     Eigenvalues ---    0.34085   0.34099   0.34168   0.34238   0.34257
     Eigenvalues ---    0.34402   0.35480   0.36028   0.36196   0.36314
     Eigenvalues ---    0.36339   0.36367   0.37819   0.39170   0.39787
     Eigenvalues ---    0.40630   0.42693   0.42983   0.43080   0.45362
     Eigenvalues ---    0.45422   0.45471   0.45571   0.45606   0.45725
     Eigenvalues ---    0.47936   0.49445   0.49654   0.50032   0.54234
     Eigenvalues ---    0.54630   0.54847   0.557891000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-7.94167443D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.87156   -0.77132    0.08709   -0.43712    0.24979
 Iteration  1 RMS(Cart)=  0.10231075 RMS(Int)=  0.02481518
 Iteration  2 RMS(Cart)=  0.08625165 RMS(Int)=  0.00457561
 Iteration  3 RMS(Cart)=  0.00711496 RMS(Int)=  0.00112587
 New curvilinear step failed, DQL= 2.53D-04 SP=-2.24D-01.
 ITry= 1 IFail=1 DXMaxC= 1.04D+00 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09973279 RMS(Int)=  0.02182239
 Iteration  2 RMS(Cart)=  0.07579821 RMS(Int)=  0.00356806
 Iteration  3 RMS(Cart)=  0.00553515 RMS(Int)=  0.00102612
 New curvilinear step failed, DQL= 1.61D-04 SP=-2.33D-01.
 ITry= 2 IFail=1 DXMaxC= 9.81D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09747788 RMS(Int)=  0.01886015
 Iteration  2 RMS(Cart)=  0.06489065 RMS(Int)=  0.00267938
 Iteration  3 RMS(Cart)=  0.00409255 RMS(Int)=  0.00093225
 New curvilinear step failed, DQL= 9.34D-05 SP=-2.45D-01.
 ITry= 3 IFail=1 DXMaxC= 9.23D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09556902 RMS(Int)=  0.01594230
 Iteration  2 RMS(Cart)=  0.05401170 RMS(Int)=  0.00193940
 Iteration  3 RMS(Cart)=  0.00287472 RMS(Int)=  0.00084431
 New curvilinear step failed, DQL= 5.03D-05 SP=-2.51D-01.
 ITry= 4 IFail=1 DXMaxC= 8.65D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09402645 RMS(Int)=  0.01309446
 Iteration  2 RMS(Cart)=  0.04318743 RMS(Int)=  0.00135481
 Iteration  3 RMS(Cart)=  0.00188029 RMS(Int)=  0.00076237
 New curvilinear step failed, DQL= 2.47D-05 SP=-2.50D-01.
 ITry= 5 IFail=1 DXMaxC= 8.06D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09286690 RMS(Int)=  0.01036929
 Iteration  2 RMS(Cart)=  0.03247661 RMS(Int)=  0.00093465
 Iteration  3 RMS(Cart)=  0.00110707 RMS(Int)=  0.00068651
 New curvilinear step failed, DQL= 1.07D-05 SP=-2.38D-01.
 ITry= 6 IFail=1 DXMaxC= 7.48D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09210271 RMS(Int)=  0.00788810
 Iteration  2 RMS(Cart)=  0.02204808 RMS(Int)=  0.00068098
 Iteration  3 RMS(Cart)=  0.00055047 RMS(Int)=  0.00061677
 New curvilinear step failed, DQL= 3.89D-06 SP=-2.15D-01.
 ITry= 7 IFail=1 DXMaxC= 6.89D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09174093 RMS(Int)=  0.00595470
 Iteration  2 RMS(Cart)=  0.01262288 RMS(Int)=  0.00055905
 Iteration  3 RMS(Cart)=  0.00019143 RMS(Int)=  0.00055319
 New curvilinear step failed, DQL= 5.72D-05 SP=-3.30D-03.
 ITry= 8 IFail=1 DXMaxC= 6.30D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08946573 RMS(Int)=  0.00494057
 Iteration  2 RMS(Cart)=  0.00792508 RMS(Int)=  0.00049556
 Iteration  3 RMS(Cart)=  0.00000708 RMS(Int)=  0.00049555
 New curvilinear step failed, DQL= 2.78D-04 SP=-2.71D-05.
 ITry= 9 IFail=1 DXMaxC= 5.70D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08086465 RMS(Int)=  0.00402454
 Iteration  2 RMS(Cart)=  0.00634134 RMS(Int)=  0.00044440
 New curvilinear step failed, DQL= 2.00D-04 SP=-2.87D-02.
 ITry=10 IFail=1 DXMaxC= 5.11D-01 DCOld= 1.00D+10 DXMaxT= 1.47D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03292753 RMS(Int)=  0.04846755 XScale=  5.00088997
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03293473 RMS(Int)=  0.03653520 XScale=  2.49930546
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03303347 RMS(Int)=  0.02500111 XScale=  1.66444572
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03348314 RMS(Int)=  0.01437623 XScale=  1.24574623
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03557815 RMS(Int)=  0.00644762 XScale=  0.99010098
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00711563 RMS(Int)=  0.01208013 XScale=  1.18524642
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00722531 RMS(Int)=  0.00974707 XScale=  1.13015731
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00739218 RMS(Int)=  0.00732287 XScale=  1.07976407
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00769376 RMS(Int)=  0.00468661 XScale=  1.03353310
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00855012 RMS(Int)=  0.00175061 XScale=  0.99149890
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00171002 RMS(Int)=  0.00397493 XScale=  1.02510116
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00174982 RMS(Int)=  0.00322810 XScale=  1.01696918
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00180936 RMS(Int)=  0.00244430 XScale=  1.00924932
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00191498 RMS(Int)=  0.00164918 XScale=  1.00221415
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00219820 RMS(Int)=  0.00111207 XScale=  0.99687097
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00043964 RMS(Int)=  0.00148042 XScale=  1.00117230
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00045306 RMS(Int)=  0.00132762 XScale=  1.00025177
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00047223 RMS(Int)=  0.00120105 XScale=  0.99950630
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00050379 RMS(Int)=  0.00111533 XScale=  0.99904867
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00057844 RMS(Int)=  0.00108758 XScale=  0.99923419
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00017083 RMS(Int)=  0.00108466 XScale=  0.99997518
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00001116 RMS(Int)=  0.00108449 XScale=  0.99997714
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00001145 RMS(Int)=  0.00108438 XScale=  0.99997487
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00001188 RMS(Int)=  0.00108432 XScale=  0.99996677
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00001260 RMS(Int)=  0.00108432 XScale=  0.99994969
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00001435 RMS(Int)=  0.00108439 XScale=  0.99991410
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000454 RMS(Int)=  0.00108442 XScale=  0.99989552
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000032 RMS(Int)=  0.00108442 XScale=  0.99989593
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00000032 RMS(Int)=  0.00108442 XScale=  0.99989646
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00000034 RMS(Int)=  0.00108442 XScale=  0.99989715
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00000035 RMS(Int)=  0.00108442 XScale=  0.99989808
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00000040 RMS(Int)=  0.00108441 XScale=  0.99989947
 RedQX1 iteration     6 Try  6 RMS(Cart)=  0.00000012 RMS(Int)=  0.00108441 XScale=  0.99989988
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00108441 XScale=  0.99989986
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00007621 RMS(Int)=  0.00011329 XScale=  5.03341791
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00007619 RMS(Int)=  0.00008604 XScale=  2.51869918
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00007619 RMS(Int)=  0.00005937 XScale=  1.68050225
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00007629 RMS(Int)=  0.00003448 XScale=  1.26141348
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00007676 RMS(Int)=  0.00001982 XScale=  1.00985962
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000448 RMS(Int)=  0.00001971 XScale=  1.00999468
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00005  -0.00001   0.00000  -0.00001  -6.39523
    Y1       -5.00425  -0.00002   0.00002   0.00000  -0.00002  -5.00427
    Z1        5.81251   0.00002   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00007   0.00002   0.00000   0.00000  -3.86642
    Y8        7.95292   0.00011  -0.00004   0.00000   0.00002   7.95294
    Z8        5.10348   0.00065   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00004  -0.00001   0.00000   0.00000   9.87686
   Y15        0.52824  -0.00010   0.00002   0.00000   0.00000   0.52824
   Z15        4.60240   0.00022   0.00000   0.00000   0.00000   4.60240
    R1        2.93674   0.00004  -0.00066  -0.00011  -0.00026   2.93648
    R2        2.06941   0.00002   0.00008   0.00007   0.00015   2.06956
    R3        2.07185   0.00001   0.00013   0.00014   0.00027   2.07212
    R4        2.07215   0.00001  -0.00028  -0.00022  -0.00050   2.07165
    R5        2.84380   0.00008  -0.00002   0.00055  -0.00012   2.84368
    R6        2.07145   0.00003   0.00023   0.00030   0.00053   2.07198
    R7        2.07469  -0.00003  -0.00009  -0.00021  -0.00029   2.07440
    R8        2.61558   0.00017   0.00098   0.00068  -0.00033   2.61525
    R9        2.65116   0.00024  -0.00079  -0.00072  -0.00078   2.65038
   R10        2.66426  -0.00002  -0.00094   0.00060  -0.00158   2.66268
   R11        2.03618  -0.00003   0.00158  -0.00072   0.00086   2.03704
   R12        2.57863  -0.00024   0.00069  -0.00014   0.00157   2.58020
   R13        1.91792   0.00006   0.00037   0.00017   0.00054   1.91846
   R14        2.54730   0.00034   0.00012   0.00025   0.00032   2.54762
   R15        2.03499   0.00003   0.00015   0.00007   0.00022   2.03520
   R16        3.71675  -0.00048  -0.00155  -0.00208  -0.00497   3.71177
   R17        2.92612  -0.00023   0.00219  -0.00358  -0.00059   2.92552
   R18        2.07281   0.00018   0.00545   0.00091   0.00636   2.07916
   R19        2.06808   0.00015   0.00014   0.00022   0.00037   2.06845
   R20        2.07081   0.00023   0.00470   0.00093   0.00563   2.07644
   R21        2.84620   0.00005   0.00028  -0.00081  -0.00175   2.84445
   R22        2.07614   0.00035   0.00608   0.00200   0.00808   2.08422
   R23        2.07484   0.00026   0.00588   0.00122   0.00710   2.08195
   R24        2.61594   0.00018   0.00045  -0.00033  -0.00224   2.61370
   R25        2.65145   0.00042   0.00165   0.00140   0.00369   2.65514
   R26        2.66473  -0.00016   0.00204   0.00044   0.00068   2.66542
   R27        2.03425   0.00025  -0.00018   0.00004  -0.00014   2.03411
   R28        2.58068   0.00004   0.00003  -0.00015   0.00097   2.58165
   R29        1.91773   0.00011   0.00036   0.00023   0.00059   1.91832
   R30        2.54530   0.00037   0.00005  -0.00013   0.00000   2.54531
   R31        2.03596   0.00005   0.00053  -0.00009   0.00044   2.03640
   R32        3.71969  -0.00031  -0.00166  -0.00609  -0.00947   3.71023
   R33        2.91513  -0.00002   0.00010   0.00026   0.00050   2.91563
   R34        2.07332  -0.00005   0.00002  -0.00021  -0.00019   2.07313
   R35        2.07277   0.00007   0.00009   0.00025   0.00033   2.07310
   R36        2.06781   0.00004   0.00008   0.00014   0.00022   2.06803
   R37        2.84651   0.00008  -0.00007  -0.00028  -0.00050   2.84601
   R38        2.07819   0.00004   0.00009   0.00016   0.00025   2.07844
   R39        2.07843  -0.00001  -0.00017  -0.00011  -0.00028   2.07814
   R40        2.62227   0.00026  -0.00008  -0.00018  -0.00066   2.62161
   R41        2.65453  -0.00018  -0.00020  -0.00036  -0.00042   2.65410
   R42        2.65716   0.00039  -0.00161  -0.00064  -0.00253   2.65463
   R43        2.03486   0.00004  -0.00013  -0.00003  -0.00016   2.03470
   R44        2.57879  -0.00009   0.00090   0.00066   0.00178   2.58057
   R45        1.91818  -0.00001  -0.00002  -0.00007  -0.00009   1.91809
   R46        2.55356  -0.00041   0.00038  -0.00073  -0.00034   2.55322
   R47        2.03909   0.00000  -0.00004  -0.00005  -0.00009   2.03900
   R48        3.67790  -0.00005   0.00282  -0.00556  -0.00299   3.67491
   R49        1.84562   0.00034   0.00772   0.00051   0.00823   1.85385
   R50        1.84643  -0.00025   0.00219  -0.00055   0.00163   1.84806
   R51        3.74558   0.00224  -0.01200  -0.00243  -0.01443   3.73115
    A1        1.91454   0.00012  -0.00024   0.00083   0.00059   1.91513
    A2        1.93984   0.00003   0.00018   0.00066   0.00085   1.94069
    A3        1.94877  -0.00011  -0.00018  -0.00131  -0.00149   1.94728
    A4        1.88517  -0.00008  -0.00041  -0.00097  -0.00138   1.88379
    A5        1.88298   0.00000   0.00050   0.00061   0.00110   1.88409
    A6        1.89052   0.00003   0.00016   0.00017   0.00034   1.89085
    A7        1.96833  -0.00008  -0.00096  -0.00179  -0.00463   1.96370
    A8        1.90416   0.00000  -0.00032   0.00055   0.00024   1.90440
    A9        1.91600   0.00003   0.00024  -0.00038   0.00090   1.91690
   A10        1.89754   0.00013   0.00039   0.00318   0.00415   1.90169
   A11        1.91835  -0.00005   0.00048  -0.00129  -0.00024   1.91810
   A12        1.85590  -0.00002   0.00024  -0.00011  -0.00011   1.85579
   A13        2.28745   0.00043  -0.00207   0.00008  -0.00467   2.28278
   A14        2.16815  -0.00037   0.00182  -0.00011   0.00433   2.17248
   A15        1.82619  -0.00006   0.00046  -0.00025   0.00025   1.82644
   A16        1.91326  -0.00007  -0.00078  -0.00013  -0.00035   1.91291
   A17        2.22710   0.00054   0.00160   0.00202   0.00331   2.23041
   A18        2.14170  -0.00046  -0.00080  -0.00190  -0.00299   2.13871
   A19        1.91488   0.00014  -0.00002   0.00076   0.00047   1.91535
   A20        2.18158  -0.00012   0.00037  -0.00056  -0.00005   2.18153
   A21        2.18657  -0.00003  -0.00037  -0.00023  -0.00045   2.18613
   A22        1.90732  -0.00012  -0.00065  -0.00029  -0.00193   1.90539
   A23        2.17340   0.00007  -0.00099  -0.00044  -0.00095   2.17245
   A24        2.20247   0.00005   0.00164   0.00073   0.00285   2.20532
   A25        1.86310   0.00010   0.00098  -0.00006   0.00155   1.86465
   A26        2.13617  -0.00096  -0.00621  -0.00633  -0.01761   2.11855
   A27        2.27479   0.00086   0.00597   0.00691   0.01717   2.29196
   A28        1.94690  -0.00005   0.00422   0.00053   0.00473   1.95163
   A29        1.91715  -0.00015  -0.00262  -0.00126  -0.00387   1.91327
   A30        1.94269   0.00021   0.00011   0.00189   0.00198   1.94466
   A31        1.87197   0.00006  -0.00397  -0.00249  -0.00646   1.86551
   A32        1.89622   0.00002   0.00243   0.00255   0.00494   1.90116
   A33        1.88655  -0.00008  -0.00039  -0.00141  -0.00180   1.88475
   A34        1.96606   0.00007   0.00044  -0.00046  -0.00338   1.96268
   A35        1.90457   0.00000   0.00207   0.00131   0.00438   1.90895
   A36        1.91252   0.00009  -0.00088   0.00091   0.00091   1.91342
   A37        1.91067  -0.00011   0.00049  -0.00165  -0.00013   1.91054
   A38        1.91176  -0.00010  -0.00265  -0.00126  -0.00286   1.90889
   A39        1.85494   0.00005   0.00056   0.00125   0.00137   1.85632
   A40        2.29022   0.00037   0.00237   0.00224   0.00092   2.29114
   A41        2.16631  -0.00039  -0.00248  -0.00230  -0.00138   2.16493
   A42        1.82662   0.00002   0.00015   0.00012   0.00046   1.82709
   A43        1.91133   0.00001  -0.00045   0.00003   0.00026   1.91159
   A44        2.23885  -0.00004   0.00097  -0.00010   0.00049   2.23935
   A45        2.13220   0.00003  -0.00016  -0.00006  -0.00061   2.13159
   A46        1.91539  -0.00009  -0.00014  -0.00077  -0.00143   1.91397
   A47        2.18212  -0.00002   0.00100   0.00038   0.00164   2.18375
   A48        2.18564   0.00010  -0.00090   0.00046  -0.00018   2.18546
   A49        1.90520  -0.00002   0.00044   0.00065   0.00010   1.90530
   A50        2.17301  -0.00001  -0.00116  -0.00058  -0.00125   2.17176
   A51        2.20498   0.00003   0.00071  -0.00007   0.00113   2.20611
   A52        1.86612   0.00009   0.00003  -0.00021   0.00045   1.86657
   A53        2.08639  -0.00025  -0.00333  -0.00342  -0.01275   2.07364
   A54        2.32278   0.00019   0.00133   0.00166   0.00761   2.33040
   A55        1.94623   0.00005  -0.00053   0.00003  -0.00050   1.94573
   A56        1.94736   0.00007  -0.00054   0.00047  -0.00006   1.94729
   A57        1.91561   0.00001   0.00011   0.00017   0.00028   1.91589
   A58        1.89704  -0.00004   0.00061   0.00013   0.00074   1.89778
   A59        1.87811  -0.00004   0.00096   0.00017   0.00113   1.87924
   A60        1.87688  -0.00006  -0.00055  -0.00103  -0.00158   1.87530
   A61        1.98126   0.00016  -0.00252  -0.00224  -0.00522   1.97604
   A62        1.90747   0.00004  -0.00162   0.00079  -0.00060   1.90687
   A63        1.90804  -0.00010   0.00202   0.00026   0.00231   1.91035
   A64        1.90529  -0.00012   0.00037   0.00055   0.00104   1.90633
   A65        1.90217   0.00002   0.00172   0.00118   0.00305   1.90522
   A66        1.85541  -0.00001   0.00022  -0.00043  -0.00027   1.85513
   A67        2.31568   0.00012  -0.00299  -0.00345  -0.00710   2.30858
   A68        2.13837  -0.00007   0.00306   0.00336   0.00701   2.14538
   A69        1.82911  -0.00005   0.00000   0.00012   0.00011   1.82922
   A70        1.90899  -0.00019   0.00057  -0.00031   0.00042   1.90941
   A71        2.24376   0.00009  -0.00110  -0.00049  -0.00168   2.24208
   A72        2.13033   0.00010   0.00047   0.00087   0.00124   2.13157
   A73        1.91289   0.00011  -0.00042   0.00004  -0.00045   1.91244
   A74        2.18375   0.00001   0.00000   0.00043   0.00046   2.18421
   A75        2.18654  -0.00012   0.00043  -0.00047  -0.00002   2.18652
   A76        1.90515   0.00011  -0.00016  -0.00062  -0.00097   1.90418
   A77        2.16779   0.00002  -0.00027   0.00070   0.00054   2.16832
   A78        2.21022  -0.00013   0.00042  -0.00007   0.00045   2.21066
   A79        1.86861   0.00002   0.00002   0.00080   0.00091   1.86952
   A80        2.26019  -0.00085  -0.00401  -0.00954  -0.01468   2.24551
   A81        2.15281   0.00084   0.00373   0.00912   0.01383   2.16663
   A82        1.96580   0.00003  -0.00076   0.00065  -0.00299   1.96282
   A83        2.15517   0.00039  -0.02459  -0.01379  -0.04117   2.11401
   A84        2.13534  -0.00033   0.01267   0.00551   0.01539   2.15073
   A85        2.33184   0.00042   0.02926   0.03409   0.05854   2.39038
   A86        1.70443  -0.00019  -0.00348  -0.00976  -0.01087   1.69356
   A87        1.60376  -0.00030  -0.00279  -0.01346  -0.01719   1.58658
   A88        1.66566   0.00029  -0.00625  -0.00777  -0.01420   1.65146
   A89        1.56945  -0.00051   0.00814  -0.00158   0.00740   1.57685
   A90        2.80550   0.00074  -0.00434   0.02929   0.02464   2.83014
    D1        3.13250   0.00008  -0.00586   0.00656   0.00048   3.13298
    D2        1.02210  -0.00003  -0.00549   0.00333  -0.00190   1.02020
    D3       -1.00522  -0.00002  -0.00573   0.00336  -0.00241  -1.00763
    D4        1.04895   0.00008  -0.00530   0.00681   0.00128   1.05023
    D5       -1.06146  -0.00004  -0.00494   0.00358  -0.00110  -1.06255
    D6       -3.08878  -0.00003  -0.00518   0.00361  -0.00160  -3.09038
    D7       -1.06420   0.00009  -0.00551   0.00703   0.00130  -1.06291
    D8        3.10858  -0.00002  -0.00515   0.00380  -0.00109   3.10750
    D9        1.08126  -0.00001  -0.00539   0.00383  -0.00159   1.07967
   D10       -1.36882   0.00007   0.05541   0.07605   0.13260  -1.23622
   D11        1.70710   0.00011   0.06026   0.06949   0.13046   1.83757
   D12        0.74535   0.00012   0.05465   0.07778   0.13276   0.87811
   D13       -2.46191   0.00015   0.05950   0.07123   0.13062  -2.33129
   D14        2.77022   0.00013   0.05542   0.07874   0.13485   2.90507
   D15       -0.43705   0.00017   0.06027   0.07219   0.13272  -0.30433
   D16        3.07801   0.00002   0.00245  -0.00072   0.00065   3.07866
   D17       -0.01313  -0.00014   0.00189  -0.00047   0.00141  -0.01172
   D18       -0.00747   0.00001  -0.00176   0.00488   0.00230  -0.00517
   D19       -3.09861  -0.00015  -0.00232   0.00513   0.00306  -3.09555
   D20       -3.08549   0.00000  -0.00036  -0.00299  -0.00249  -3.08798
   D21        0.07388  -0.00008  -0.00002  -0.00132  -0.00091   0.07296
   D22        0.00494   0.00004   0.00331  -0.00808  -0.00437   0.00057
   D23       -3.11888  -0.00004   0.00365  -0.00642  -0.00279  -3.12167
   D24        0.00739  -0.00006  -0.00038   0.00001   0.00056   0.00795
   D25       -3.00314  -0.00021  -0.00619  -0.00435  -0.00920  -3.01234
   D26        3.10148   0.00013   0.00022  -0.00009   0.00006   3.10154
   D27        0.09095  -0.00002  -0.00559  -0.00446  -0.00970   0.08125
   D28       -0.00049  -0.00008  -0.00370   0.00846   0.00491   0.00443
   D29        3.14089  -0.00007  -0.00156  -0.00034  -0.00254   3.13835
   D30        3.12327   0.00000  -0.00404   0.00678   0.00334   3.12661
   D31       -0.01854   0.00001  -0.00190  -0.00202  -0.00412  -0.02266
   D32       -0.00414   0.00008   0.00248  -0.00516  -0.00333  -0.00747
   D33        2.99218   0.00005   0.00756  -0.00176   0.00397   2.99615
   D34        3.13767   0.00007   0.00030   0.00383   0.00431  -3.14121
   D35       -0.14920   0.00004   0.00538   0.00722   0.01160  -0.13759
   D36        0.91266  -0.00012  -0.02910  -0.00317  -0.03270   0.87995
   D37        2.74651   0.00027  -0.03009  -0.01083  -0.04197   2.70454
   D38       -0.68769   0.00085  -0.03886   0.00976  -0.02893  -0.71662
   D39       -2.06402  -0.00019  -0.03562  -0.00770  -0.04280  -2.10682
   D40       -0.23017   0.00020  -0.03661  -0.01535  -0.05206  -0.28223
   D41        2.61882   0.00077  -0.04537   0.00524  -0.03902   2.57980
   D42       -1.08674  -0.00001  -0.02649   0.00672  -0.01981  -1.10655
   D43        1.03910  -0.00010  -0.02412   0.00525  -0.01915   1.01996
   D44        3.06355   0.00001  -0.02277   0.00800  -0.01450   3.04906
   D45        3.12318   0.00005  -0.02251   0.01031  -0.01222   3.11096
   D46       -1.03416  -0.00004  -0.02014   0.00884  -0.01156  -1.04571
   D47        0.99029   0.00007  -0.01878   0.01159  -0.00691   0.98338
   D48        1.03440   0.00012  -0.02037   0.01169  -0.00869   1.02571
   D49       -3.12294   0.00003  -0.01800   0.01021  -0.00803  -3.13097
   D50       -1.09849   0.00013  -0.01664   0.01296  -0.00338  -1.10187
   D51        0.56414  -0.00045  -0.14671  -0.20629  -0.35313   0.21101
   D52       -2.56823  -0.00042  -0.15430  -0.21652  -0.37050  -2.93872
   D53       -1.55825  -0.00042  -0.14999  -0.20649  -0.35635  -1.91460
   D54        1.59257  -0.00039  -0.15758  -0.21672  -0.37371   1.21885
   D55        2.69746  -0.00036  -0.14944  -0.20634  -0.35630   2.34116
   D56       -0.43491  -0.00033  -0.15703  -0.21658  -0.37367  -0.80857
   D57       -3.12148  -0.00015  -0.00986  -0.00011  -0.00861  -3.13010
   D58       -0.02265  -0.00002  -0.00143  -0.00363  -0.00478  -0.02742
   D59        0.01222  -0.00018  -0.00340   0.00863   0.00625   0.01847
   D60        3.11105  -0.00005   0.00504   0.00511   0.01009   3.12114
   D61        3.12030   0.00027   0.01037  -0.00362   0.00557   3.12587
   D62       -0.02959   0.00008   0.00559   0.00530   0.01047  -0.01912
   D63       -0.01412   0.00029   0.00444  -0.01160  -0.00793  -0.02205
   D64        3.11918   0.00011  -0.00035  -0.00268  -0.00302   3.11615
   D65       -0.00610   0.00001   0.00118  -0.00269  -0.00242  -0.00853
   D66        3.01803   0.00020  -0.01420  -0.01706  -0.03217   2.98586
   D67       -3.10805  -0.00011  -0.00669   0.00057  -0.00601  -3.11405
   D68       -0.08392   0.00008  -0.02207  -0.01380  -0.03575  -0.11967
   D69        0.01089  -0.00030  -0.00389   0.01041   0.00674   0.01763
   D70       -3.13357  -0.00011  -0.00426   0.00727   0.00394  -3.12963
   D71       -3.12239  -0.00011   0.00091   0.00147   0.00182  -3.12057
   D72        0.01634   0.00007   0.00054  -0.00167  -0.00098   0.01536
   D73       -0.00296   0.00017   0.00165  -0.00472  -0.00267  -0.00562
   D74       -3.00449  -0.00001   0.02040   0.01294   0.03545  -2.96903
   D75        3.14157  -0.00002   0.00204  -0.00151   0.00021  -3.14141
   D76        0.14004  -0.00020   0.02080   0.01615   0.03833   0.17837
   D77       -0.60692   0.00023   0.03924   0.03451   0.07512  -0.53180
   D78       -2.45678   0.00005   0.03969   0.04370   0.08436  -2.37243
   D79        1.00812  -0.00065   0.04355   0.01580   0.06048   1.06860
   D80        2.38054   0.00046   0.01883   0.01534   0.03452   2.41507
   D81        0.53068   0.00028   0.01929   0.02453   0.04376   0.57444
   D82       -2.28760  -0.00042   0.02315  -0.00337   0.01988  -2.26771
   D83       -1.05930  -0.00004   0.00020   0.00193   0.00219  -1.05711
   D84        3.09255  -0.00002   0.00267   0.00218   0.00485   3.09741
   D85        1.06843   0.00003   0.00218   0.00210   0.00422   1.07265
   D86        1.06572  -0.00001   0.00023   0.00246   0.00274   1.06846
   D87       -1.06561   0.00001   0.00269   0.00271   0.00540  -1.06021
   D88       -3.08974   0.00005   0.00220   0.00263   0.00477  -3.08497
   D89       -3.13880  -0.00003  -0.00073   0.00159   0.00091  -3.13789
   D90        1.01306  -0.00001   0.00173   0.00183   0.00358   1.01663
   D91       -1.01107   0.00003   0.00125   0.00176   0.00294  -1.00813
   D92       -0.04610  -0.00014  -0.04366  -0.04770  -0.09150  -0.13760
   D93        3.08612   0.00001  -0.03561  -0.04264  -0.07849   3.00763
   D94        2.08644  -0.00007  -0.04721  -0.04781  -0.09508   1.99136
   D95       -1.06452   0.00008  -0.03916  -0.04275  -0.08207  -1.14659
   D96       -2.17709  -0.00014  -0.04580  -0.04737  -0.09314  -2.27023
   D97        0.95513   0.00001  -0.03775  -0.04231  -0.08013   0.87501
   D98        3.13767  -0.00009   0.00873   0.00074   0.00910  -3.13641
   D99       -0.01960   0.00010   0.00197   0.00622   0.00810  -0.01150
   D100       0.00425  -0.00021   0.00168  -0.00369  -0.00223   0.00202
   D101       3.13016  -0.00003  -0.00508   0.00179  -0.00323   3.12693
   D102      -3.14124   0.00020  -0.00605   0.00007  -0.00579   3.13616
   D103      -0.00102  -0.00003  -0.00587  -0.00383  -0.00966  -0.01069
   D104      -0.00677   0.00031   0.00003   0.00390   0.00412  -0.00265
   D105       3.13345   0.00008   0.00021   0.00000   0.00025   3.13369
   D106      -0.00027   0.00004  -0.00279   0.00221  -0.00042  -0.00070
   D107      -3.08217  -0.00010   0.00304  -0.00549  -0.00214  -3.08431
   D108      -3.12740  -0.00014   0.00345  -0.00283   0.00053  -3.12687
   D109       0.07389  -0.00027   0.00929  -0.01054  -0.00118   0.07271
   D110       0.00688  -0.00030  -0.00180  -0.00267  -0.00456   0.00232
   D111       3.14004  -0.00015  -0.00055  -0.00168  -0.00240   3.13764
   D112      -3.13333  -0.00007  -0.00199   0.00124  -0.00068  -3.13401
   D113      -0.00017   0.00008  -0.00074   0.00222   0.00148   0.00131
   D114      -0.00404   0.00016   0.00278   0.00029   0.00304  -0.00100
   D115       3.08242   0.00022  -0.00292   0.00664   0.00347   3.08590
   D116      -3.13693   0.00001   0.00151  -0.00073   0.00081  -3.13613
   D117      -0.05048   0.00007  -0.00419   0.00562   0.00124  -0.04923
   D118      -1.47849  -0.00018  -0.02194  -0.01296  -0.03305  -1.51154
   D119       0.88439   0.00028   0.00594   0.01777   0.02109   0.90548
   D120       2.72677   0.00020   0.00832   0.01572   0.02387   2.75064
   D121       1.73142  -0.00030  -0.01509  -0.02139  -0.03441   1.69702
   D122      -2.18888   0.00016   0.01278   0.00934   0.01973  -2.16915
   D123      -0.34650   0.00008   0.01517   0.00729   0.02251  -0.32399
   D124      -0.53397   0.00015  -0.04167   0.00339  -0.04061  -0.57458
   D125      -2.86627  -0.00024  -0.07140  -0.03026  -0.09898  -2.96525
   D126       1.55883  -0.00025  -0.07172  -0.02582  -0.09732   1.46151
   D127       2.87297  -0.00032   0.03540   0.04028   0.07297   2.94594
   D128       0.54067  -0.00071   0.00567   0.00663   0.01460   0.55526
   D129      -1.31741  -0.00072   0.00535   0.01107   0.01625  -1.30116
         Item               Value     Threshold  Converged?
 Maximum Force            0.002239     0.000015     NO 
 RMS     Force            0.000269     0.000010     NO 
 Maximum Displacement     1.040590     0.000060     NO 
 RMS     Displacement     0.163617     0.000040     NO 
 Predicted change in Energy=-4.872001D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384210   -2.648144    3.075851
      2          6           0       -3.230438   -3.299087    1.673248
      3          6           0       -2.052167   -2.754996    0.911604
      4          6           0       -1.846147   -1.517050    0.328241
      5          7           0       -0.846830   -3.444653    0.715123
      6          6           0        0.036181   -2.648154    0.044187
      7          7           0       -0.542721   -1.456089   -0.203477
      8          6           0       -2.046022    4.208514    2.700644
      9          6           0       -0.847697    4.827915    1.941017
     10          6           0       -0.198223    3.851274    0.997596
     11          6           0       -0.608716    2.611125    0.543155
     12          7           0        1.037385    4.071013    0.365835
     13          6           0        1.356742    2.991051   -0.407510
     14          7           0        0.367853    2.080280   -0.325156
     15          6           0        5.226609    0.279532    2.435484
     16          6           0        5.411786   -0.409566    1.067511
     17          6           0        4.164828   -0.397634    0.223042
     18          6           0        2.858784   -0.015399    0.492743
     19          7           0        4.144522   -0.826074   -1.114351
     20          6           0        2.879377   -0.705879   -1.614116
     21          7           0        2.069368   -0.210896   -0.652675
     22          1           0       -4.257417   -3.069405    3.585198
     23          1           0       -3.530198   -1.564325    2.996021
     24          1           0       -2.505032   -2.832381    3.704267
     25          1           0       -4.143190   -3.120547    1.092560
     26          1           0       -3.138205   -4.388075    1.776195
     27          1           0       -2.523301   -0.678775    0.300866
     28          1           0       -0.666904   -4.398701    1.011873
     29          1           0        1.036014   -2.941261   -0.228421
     30          1           0       -2.857785    3.918409    2.016963
     31          1           0       -2.462583    4.945985    3.393978
     32          1           0       -1.740055    3.329132    3.284121
     33          1           0       -1.189486    5.711932    1.376983
     34          1           0       -0.099288    5.191027    2.663387
     35          1           0       -1.500682    2.067235    0.802439
     36          1           0        1.604413    4.906942    0.466787
     37          1           0        2.259924    2.903569   -0.988774
     38          1           0        4.949704    1.334717    2.319588
     39          1           0        4.459869   -0.221712    3.039102
     40          1           0        6.164080    0.242014    2.998825
     41          1           0        5.732057   -1.449798    1.225777
     42          1           0        6.225749    0.083351    0.516285
     43          1           0        2.448094    0.362222    1.413642
     44          1           0        4.948783   -1.167816   -1.630702
     45          1           0        2.597888   -0.965894   -2.622771
     46          8           0       -1.534585    0.643689   -1.780173
     47          1           0       -2.118128   -0.065675   -2.124652
     48          1           0       -1.738366    1.517234   -2.169771
     49         27           0        0.191758    0.218043   -0.921705
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553920   0.000000
     3  C    2.543565   1.504812   0.000000
     4  C    3.345799   2.626969   1.383932   0.000000
     5  N    3.556088   2.573088   1.402523   2.205441   0.000000
     6  C    4.570564   3.707877   2.263851   2.214326   1.365384
     7  N    4.499894   3.760660   2.282322   1.409028   2.211492
     8  C    6.996092   7.669581   7.189658   6.200833   7.996958
     9  C    7.975789   8.473330   7.746675   6.622426   8.362907
    10  C    7.530743   7.796056   6.862018   5.655315   7.330146
    11  C    6.463577   6.563623   5.569071   4.315002   6.062897
    12  N    8.487742   8.616381   7.512495   6.288292   7.756127
    13  C    8.149292   8.058388   6.810123   5.578782   6.894515
    14  N    6.928407   6.773397   5.546707   4.274284   5.751741
    15  C    9.117432   9.214616   8.031883   7.595529   7.329110
    16  C    9.295924   9.132594   7.825340   7.379067   6.964639
    17  C    8.378024   8.075363   6.684482   6.115225   5.885846
    18  C    7.251122   7.018178   5.638996   4.941497   5.053792
    19  N    8.806789   8.262961   6.798837   6.200535   5.926004
    20  C    8.062301   7.406843   5.907475   5.173135   5.177920
    21  N    7.041562   6.560090   5.089839   4.242581   4.564237
    22  H    1.095165   2.182428   3.479955   4.339562   4.473282
    23  H    1.096517   2.202041   2.819054   3.155204   3.992317
    24  H    1.096268   2.206596   2.830202   3.682632   3.472678
    25  H    2.175467   1.096445   2.130434   2.903755   3.333691
    26  H    2.185631   1.097725   2.143350   3.465368   2.695612
    27  H    3.510003   3.041301   2.214872   1.077957   3.260713
    28  H    3.835128   2.866753   2.151924   3.187771   1.015205
    29  H    5.526528   4.684762   3.297152   3.262684   2.165359
    30  H    6.672181   7.235279   6.812134   5.780952   7.742959
    31  H    7.656462   8.457643   8.101588   7.179802   8.954872
    32  H    6.202778   6.982080   6.537802   5.677496   7.299436
    33  H    8.808737   9.244010   8.523477   7.334114   9.186867
    34  H    8.509609   9.103105   8.367901   7.314556   8.884229
    35  H    5.563351   5.705066   4.854890   3.631984   5.551221
    36  H    9.421937   9.600534   8.501395   7.293369   8.707434
    37  H    8.899379   8.700769   7.363757   6.175453   7.270152
    38  H    9.267645   9.423620   8.230089   7.634241   7.682220
    39  H    8.210877   8.395035   7.304135   6.985163   6.629425
    40  H    9.976411  10.126871   8.991400   8.624967   8.243765
    41  H    9.378972   9.162227   7.899138   7.631466   6.893617
    42  H   10.313281  10.109349   8.759931   8.231170   7.906183
    43  H    6.770599   6.761531   5.497403   4.811472   5.082986
    44  H    9.684100   9.075134   7.615495   7.080289   6.654022
    45  H    8.431474   7.607165   6.108658   5.362993   5.399247
    46  O    6.151280   5.508858   4.366304   3.035008   4.838807
    47  H    5.942839   5.110405   4.056556   2.863066   4.593258
    48  H    6.897515   6.339718   5.276863   3.931736   5.808422
    49  Co   6.081367   5.551163   4.151527   2.953975   4.144057
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348141   0.000000
     8  C    7.642397   6.540762   0.000000
     9  C    7.763428   6.646847   1.548119   0.000000
    10  C    6.573164   5.452463   2.538179   1.505220   0.000000
    11  C    5.322111   4.135703   3.045039   2.631595   1.383109
    12  N    6.800961   5.776651   3.870096   2.570532   1.405039
    13  C    5.809350   4.840108   4.766723   3.707992   2.265441
    14  N    4.754420   3.653745   4.417198   3.763323   2.281783
    15  C    6.421074   6.577359   8.270331   7.604570   6.652343
    16  C    5.912326   6.177926   8.922595   8.208249   7.044988
    17  C    4.705588   4.843889   8.119715   7.441990   6.139166
    18  C    3.885832   3.759062   6.839108   6.268429   4.954930
    19  N    4.641191   4.816311   8.844439   8.137882   6.722896
    20  C    3.821801   3.776700   8.187061   7.559956   6.087718
    21  N    3.249568   2.928360   6.907414   6.373863   4.936253
    22  H    5.581325   5.545793   7.657729   8.757693   8.430215
    23  H    4.754689   4.378758   5.967889   7.012102   6.665168
    24  H    4.459583   4.584246   7.126862   8.033427   7.570910
    25  H    4.334671   4.172950   7.790969   8.646283   8.011122
    26  H    4.012967   4.387732   8.714862   9.497793   8.782744
    27  H    3.239642   2.186613   5.465558   5.985097   5.139335
    28  H    2.120179   3.186137   8.879081   9.275045   8.263290
    29  H    1.076984   2.167663   8.318513   8.283413   7.011775
    30  H    7.442219   6.259002   1.100246   2.207583   2.849015
    31  H    8.668094   7.590395   1.094576   2.175521   3.473955
    32  H    7.027099   6.041133   1.098806   2.201496   2.806791
    33  H    8.553925   7.368628   2.178531   1.102923   2.142098
    34  H    8.266276   7.252565   2.180939   1.101719   2.139997
    35  H    5.017149   3.787264   2.913015   3.056813   2.217495
    36  H    7.727704   6.748896   4.336311   2.862245   2.155386
    37  H    6.069075   5.241958   5.818579   4.684453   3.299439
    38  H    6.721862   6.657416   7.572589   6.779057   5.880636
    39  H    5.867380   6.088013   7.878329   7.407751   6.515733
    40  H    7.391489   7.623612   9.122928   8.444789   7.583573
    41  H    5.939294   6.435498   9.730891   9.122194   7.957490
    42  H    6.781944   6.978547   9.497926   8.635647   7.462997
    43  H    4.093299   3.855684   6.053711   5.575194   4.398815
    44  H    5.397251   5.681258   9.828163   9.072219   7.654468
    45  H    4.062636   3.994584   8.756664   8.140544   6.643072
    46  O    4.078213   2.806926   5.748675   5.641526   4.448647
    47  H    4.001763   2.847116   6.446501   6.487749   5.364416
    48  H    5.039948   3.759857   5.573023   5.352801   4.225162
    49  Co   3.028569   1.964186   5.835489   5.525085   4.127489
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207343   0.000000
    13  C    2.216108   1.366151   0.000000
    14  N    1.410477   2.211054   1.346918   0.000000
    15  C    6.562641   6.017339   5.514600   5.871229   0.000000
    16  C    6.756180   6.301057   5.493930   5.794836   1.542886
    17  C    5.651710   5.456198   4.445911   4.567012   2.545747
    18  C    4.350256   4.475753   3.479272   3.356423   3.076982
    19  N    6.095484   5.985541   4.779308   4.830420   3.872286
    20  C    5.274763   5.489247   4.176315   3.966340   4.783283
    21  N    4.070128   4.520741   3.289439   2.872614   4.443581
    22  H    7.405097   9.454353   9.175491   7.950047  10.123437
    23  H    5.655616   7.716069   7.497844   6.285552   8.966364
    24  H    6.574222   8.446934   8.107551   6.973088   8.430426
    25  H    6.756213   8.892976   8.357697   7.029084  10.057689
    26  H    7.543706   9.538388   8.912050   7.651650   9.601632
    27  H    3.814155   5.936597   5.387407   4.045128   8.095434
    28  H    7.025720   8.663603   7.792191   6.695937   7.658069
    29  H    5.842042   7.037409   5.943675   5.066722   5.918697
    30  H    2.989885   4.233422   4.949778   4.389644   8.875472
    31  H    4.124995   4.710095   5.732392   5.482297   9.045339
    32  H    3.050960   4.096456   4.830383   4.362314   7.652101
    33  H    3.263061   2.945164   4.131693   4.302496   8.473350
    34  H    3.377988   2.797356   4.048497   4.338935   7.248441
    35  H    1.076405   3.263056   3.237637   2.182445   7.149767
    36  H    3.189757   1.015130   2.120465   3.185321   6.197499
    37  H    3.265184   2.166216   1.077617   2.167517   5.235679
    38  H    5.973355   5.158557   4.805194   5.342649   1.097052
    39  H    6.320227   6.106327   5.641841   5.775984   1.097037
    40  H    7.583783   6.919311   6.501601   6.929958   1.094355
    41  H    7.560587   7.297863   6.444544   6.606174   2.170127
    42  H    7.286994   6.545472   5.745899   6.245855   2.172577
    43  H    3.893508   4.104038   3.379111   3.209758   2.961611
    44  H    7.063416   6.835973   5.629843   5.765371   4.325028
    45  H    5.753300   6.061136   4.701621   4.419420   5.834998
    46  O    3.182120   4.792383   3.969142   2.792873   7.976097
    47  H    4.069493   5.768187   4.936282   3.744785   8.652119
    48  H    3.135709   4.544874   3.854529   2.855833   8.441039
    49  Co   2.917775   4.149485   3.051420   1.963367   6.051794
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506046   0.000000
    18  C    2.646421   1.387296   0.000000
    19  N    2.557334   1.404490   2.212027   0.000000
    20  C    3.700273   2.263305   2.217215   1.365579   0.000000
    21  N    3.764341   2.278750   1.404770   2.213109   1.351108
    22  H   10.339583   9.453923   8.338498   9.884881   9.140730
    23  H    9.220179   8.262203   7.034534   8.737362   7.941848
    24  H    8.688989   7.907841   6.857098   8.453456   7.861238
    25  H    9.932150   8.785982   7.683057   8.878132   7.903996
    26  H    9.456909   8.465825   7.532027   8.607045   7.827137
    27  H    7.976580   6.694487   5.426207   6.817947   5.732086
    28  H    7.270953   6.322691   5.649186   6.358798   5.754030
    29  H    5.218841   4.057503   3.521822   3.862863   3.211708
    30  H    9.381825   8.435844   7.104735   9.019287   8.214853
    31  H    9.803064   9.084694   7.832589   9.863849   9.249924
    32  H    8.368994   7.624082   6.334588   8.440411   7.849407
    33  H    9.008069   8.205306   7.069137   8.797949   8.166432
    34  H    8.017818   7.441176   6.369361   8.275671   7.870386
    35  H    7.347586   6.205585   4.841304   6.626737   5.719687
    36  H    6.566751   5.895223   5.079721   6.466809   6.120412
    37  H    5.013921   3.999387   3.327748   4.180636   3.715224
    38  H    2.196302   2.830649   3.087414   4.136336   4.891249
    39  H    2.197409   2.836933   3.014959   4.209022   4.938098
    40  H    2.172666   3.480105   4.155922   4.705065   5.741690
    41  H    1.099866   2.137459   3.294015   2.895772   4.093433
    42  H    1.099706   2.136524   3.368495   2.795986   4.044713
    43  H    3.082034   2.223080   1.076717   3.268128   3.239470
    44  H    2.840716   2.155025   3.194554   1.015009   2.120402
    45  H    4.673939   3.298010   3.267711   2.164938   1.078994
    46  O    7.580945   6.130297   4.990215   5.903879   4.618655
    47  H    8.185828   6.715460   5.623428   6.389030   5.064145
    48  H    8.081907   6.651313   5.529171   6.419764   5.155049
    49  Co   5.621349   4.180285   3.027901   4.092876   2.925125
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.133809   0.000000
    23  H    6.819083   1.772355   0.000000
    24  H    6.839609   1.772346   1.777792   0.000000
    25  H    7.078685   2.495778   2.533920   3.096387   0.000000
    26  H    7.104017   2.502802   3.100839   2.557059   1.756126
    27  H    4.713890   4.416912   3.010299   4.027591   3.035304
    28  H    5.272154   4.613114   4.490990   3.616775   3.704693
    29  H    2.950034   6.525376   5.757020   5.293099   5.348017
    30  H    6.960960   7.297114   5.609908   6.967396   7.214825
    31  H    7.969153   8.216110   6.609259   7.784668   8.555110
    32  H    6.522412   6.882516   5.218576   6.223018   7.223320
    33  H    7.058295   9.560350   7.813074   8.952776   9.317615
    34  H    6.699262   9.293789   7.583968   8.440742   9.375655
    35  H    4.478001   6.459752   4.703080   5.782349   5.829245
    36  H    5.259434  10.378230   8.639361   9.341624   9.892781
    37  H    3.138339   9.953561   8.328637   8.810821   9.034478
    38  H    4.418100  10.284413   8.987255   8.651886  10.199789
    39  H    4.398161   9.186874   8.102200   7.467790   9.284659
    40  H    5.505020  10.950659   9.861131   9.225132  11.008200
    41  H    4.298691  10.391322   9.430602   8.712295  10.016468
    42  H    4.327650  11.369032  10.200120   9.741215  10.867933
    43  H    2.177513   7.839362   6.477305   6.323441   7.461756
    44  H    3.187988  10.750618   9.667312   9.316224   9.689855
    45  H    2.175003   9.484664   8.335610   8.339963   7.993019
    46  O    3.871699   7.070225   5.627595   6.565357   5.406190
    47  H    4.441051   6.797157   5.519165   6.463796   4.876840
    48  H    4.448241   7.778338   6.276310   7.349234   6.159139
    49  Co   1.944681   7.135450   5.690199   6.162579   5.830542
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.039012   0.000000
    28  H    2.586819   4.217771   0.000000
    29  H    4.851378   4.250613   2.561716   0.000000
    30  H    8.314703   4.918432   8.659359   8.201128   0.000000
    31  H    9.497282   6.419420   9.809284   9.357917   1.763028
    32  H    7.986485   5.057331   8.126141   7.704696   1.789485
    33  H   10.294028   6.616511  10.130711   9.077881   2.531703
    34  H   10.088674   6.775834   9.747440   8.705491   3.105918
    35  H    6.730580   2.972859   6.522835   5.708111   2.596852
    36  H   10.516859   6.947358   9.594321   7.899410   4.826122
    37  H    9.484352   6.113559   8.117393   6.019812   6.021238
    38  H    9.922697   7.998450   8.131943   6.331928   8.229456
    39  H    8.756954   7.514752   6.916697   5.458519   8.469559
    40  H   10.462555   9.143162   8.493913   6.844371   9.791526
    41  H    9.360448   8.342713   7.049005   5.137311  10.160168
    42  H   10.452975   8.784823   8.236690   6.052786   9.973480
    43  H    7.341901   5.199684   5.703597   3.950106   6.415826
    44  H    9.347535   7.733185   6.996983   4.518989  10.005881
    45  H    7.997812   5.903954   5.971069   3.474829   8.668790
    46  O    6.366946   2.656537   5.828730   4.676300   5.185835
    47  H    5.911033   2.534402   5.542469   4.670471   5.794221
    48  H    7.238983   3.397443   6.802145   5.598589   4.954542
    49  Co   6.291553   3.109744   5.078420   3.342845   5.623895
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.774353   0.000000
    33  H    2.505138   3.101297   0.000000
    34  H    2.485754   2.558141   1.764855   0.000000
    35  H    3.991056   2.794356   3.702804   3.896808   0.000000
    36  H    5.011031   4.648906   3.046693   2.794343   4.221163
    37  H    6.758850   5.868439   5.038069   4.912904   4.248537
    38  H    8.314901   7.047049   7.598564   6.362519   6.666769
    39  H    8.645887   7.148956   8.359783   7.086946   6.765361
    40  H    9.833758   8.490409   9.307272   7.989682   8.179494
    41  H   10.618816   9.105351   9.960974   8.953874   8.053648
    42  H   10.364045   9.036042   9.349195   8.408596   7.982194
    43  H    7.003382   5.462768   6.469369   5.600748   4.344361
    44  H   10.842247   9.440264   9.698219   9.184612   7.614548
    45  H    9.836664   8.494491   8.656535   8.551369   6.142493
    46  O    6.792846   5.735930   5.981121   6.517944   2.949155
    47  H    7.462617   6.397068   6.819425   7.391479   3.674018
    48  H    6.575418   5.746992   5.520527   6.288303   3.032000
    49  Co   6.929941   5.576715   6.113478   6.137440   3.042456
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561612   0.000000
    38  H    5.233034   4.543289   0.000000
    39  H    6.408863   5.552560   1.783286   0.000000
    40  H    6.997381   6.182819   1.769200   1.766635   0.000000
    41  H    7.617195   5.992641   3.092252   2.532747   2.488488
    42  H    6.680287   5.093781   2.538919   3.094512   2.488369
    43  H    4.718349   3.502208   2.832762   2.651478   4.041757
    44  H    7.244788   4.921200   4.676266   4.789699   4.989698
    45  H    6.709885   4.213895   5.937236   6.006462   6.766026
    46  O    5.751301   4.486833   7.702699   7.740013   9.070260
    47  H    6.730512   5.410543   8.465615   8.364135   9.743699
    48  H    5.442033   4.393518   8.057167   8.280966   9.528337
    49  Co   5.090116   3.390260   5.864384   5.839361   7.144211
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760017   0.000000
    43  H    3.755412   3.892775   0.000000
    44  H    2.975316   2.793853   4.226404   0.000000
    45  H    4.986832   4.910801   4.251937   2.559625   0.000000
    46  O    8.137722   8.112367   5.112868   6.733347   4.514208
    47  H    8.646767   8.753117   5.792496   7.169375   4.826938
    48  H    8.725837   8.526315   5.630395   7.226206   5.017393
    49  Co   6.171570   6.204435   3.250490   5.005254   3.175657
                   46         47         48         49
    46  O    0.000000
    47  H    0.981013   0.000000
    48  H    0.977953   1.628452   0.000000
    49  Co   1.974438   2.619762   2.640255   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.062123   -0.258813    2.226633
      2          6           0       -5.094219   -1.106027    0.924379
      3          6           0       -3.724051   -1.312592    0.337497
      4          6           0       -2.867803   -0.427173   -0.293484
      5          7           0       -3.005222   -2.515094    0.403418
      6          6           0       -1.774590   -2.348469   -0.164082
      7          7           0       -1.654985   -1.077210   -0.596607
      8          6           0       -0.471191    4.979376    1.570871
      9          6           0        0.953324    4.828704    0.983736
     10          6           0        1.135245    3.531523    0.242173
     11          6           0        0.218559    2.586299   -0.181181
     12          7           0        2.379542    3.036315   -0.182832
     13          6           0        2.206784    1.833022   -0.806217
     14          7           0        0.894586    1.529844   -0.826422
     15          6           0        3.877435   -1.937163    2.855129
     16          6           0        3.849596   -2.827217    1.595159
     17          6           0        2.876393   -2.347472    0.550700
     18          6           0        1.910313   -1.351912    0.562590
     19          7           0        2.797207   -2.909129   -0.734160
     20          6           0        1.823166   -2.275298   -1.451313
     21          7           0        1.262373   -1.315531   -0.683295
     22          1           0       -6.080277   -0.129603    2.608802
     23          1           0       -4.642100    0.736997    2.041445
     24          1           0       -4.466756   -0.744277    3.008724
     25          1           0       -5.726700   -0.602286    0.183836
     26          1           0       -5.565710   -2.077146    1.123435
     27          1           0       -3.032849    0.617900   -0.499820
     28          1           0       -3.356148   -3.382283    0.797720
     29          1           0       -1.027813   -3.120957   -0.238115
     30          1           0       -1.237200    5.013806    0.781830
     31          1           0       -0.542791    5.920724    2.124798
     32          1           0       -0.708831    4.159557    2.262825
     33          1           0        1.160213    5.672572    0.304381
     34          1           0        1.696564    4.893544    1.794400
     35          1           0       -0.848350    2.580843   -0.038615
     36          1           0        3.270646    3.503867   -0.049351
     37          1           0        3.006881    1.238405   -1.215527
     38          1           0        4.174561   -0.908964    2.614200
     39          1           0        2.900770   -1.913930    3.354204
     40          1           0        4.603006   -2.333273    3.572245
     41          1           0        3.592463   -3.856850    1.884024
     42          1           0        4.856920   -2.872372    1.156281
     43          1           0        1.639934   -0.690676    1.368184
     44          1           0        3.378857   -3.666775   -1.077520
     45          1           0        1.565417   -2.517042   -2.470800
     46          8           0       -1.291975    0.977722   -2.473921
     47          1           0       -2.107215    0.591079   -2.858988
     48          1           0       -0.991020    1.772717   -2.957451
     49         27           0       -0.112303   -0.087128   -1.302224
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2007390      0.1756714      0.1211179
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2192.1254368553 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13247 LenP2D=   52369.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.56D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998401    0.004803   -0.003816    0.056187 Ang=   6.48 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0782 S= 0.6525
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
     Minimum is close to point  3 DX=  4.26D-02 DF= -8.18D-07 DXR=  6.63D-02 DFR=  4.41D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=9.28D-05 Max=3.88D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.52D-05 Max=1.74D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.84D-05 Max=8.45D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.46D-05 Max=7.02D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.31D-05 Max=5.56D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.01D-05 Max=6.49D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.50D-06 Max=5.83D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.07D-06 Max=4.86D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.60D-06 Max=2.98D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.72D-06 Max=2.01D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.60D-06 Max=1.33D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.72D-06 Max=1.48D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.04D-06 Max=8.98D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.66D-06 Max=5.61D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.12D-06 Max=6.98D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.56D-07 Max=3.00D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.19D-07 Max=1.90D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.82D-07 Max=1.95D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.93D-07 Max=1.73D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.63D-07 Max=9.55D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.32D-07 Max=8.89D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=9.01D-08 Max=4.72D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.79D-08 Max=2.20D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.99D-08 Max=1.69D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.50D-08 Max=1.15D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.83D-08 Max=1.14D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.27D-08 Max=4.78D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=9.36D-09 Max=2.50D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=4.47D-09 Max=1.27D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Minimum is close to point  2 DX=  4.22D-03 DF= -3.27D-09 DXR=  4.20D-03 DFR=  1.77D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.18D-06 Max=3.15D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.03D-06 Max=1.69D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.26D-06 Max=1.17D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.09D-06 Max=9.98D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.67D-06 Max=9.74D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.69D-06 Max=7.88D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.17D-06 Max=6.09D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.57D-07 Max=5.01D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.29D-07 Max=3.05D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.82D-07 Max=2.10D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.16D-07 Max=2.75D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.38D-07 Max=1.59D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.91D-07 Max=1.34D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.77D-07 Max=6.61D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.31D-07 Max=6.51D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.08D-07 Max=4.44D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.05D-07 Max=4.02D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.52D-08 Max=2.64D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.62D-08 Max=2.23D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.11D-08 Max=1.82D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.62D-08 Max=8.98D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.09D-08 Max=5.59D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.45D-09 Max=2.62D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.90D-09 Max=1.82D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.90D-09 Max=1.62D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.34D-09 Max=1.45D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.73D-09 Max=1.08D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.18D-09 Max=5.16D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=7.81D-10 Max=2.90D-08 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=4.09D-10 Max=1.98D-08 NDo=     1
 Linear equations converged to 2.207D-09 2.207D-08 after    29 iterations.
     Minimum is close to point  2 DX=  1.33D-02 DF= -4.46D-11 DXR=  1.31D-02 DFR=  1.71D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.80D-08 Max=3.41D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.00D-08 Max=1.46D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.24D-08 Max=1.41D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.71D-08 Max=9.97D-07 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.51D-08 Max=1.01D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.22D-08 Max=5.57D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.28D-08 Max=5.82D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.80D-09 Max=4.16D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.24D-09 Max=2.28D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.24D-09 Max=1.28D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.65D-09 Max=1.33D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.29D-09 Max=1.19D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.09D-09 Max=9.56D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.37D-09 Max=7.46D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.65D-10 Max=4.37D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.09D-10 Max=2.81D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.32D-10 Max=1.50D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.48D-10 Max=1.78D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.65D-10 Max=1.08D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.75D-10 Max=8.80D-09 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.05D-10 Max=4.27D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.27D-11 Max=2.64D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.33D-11 Max=1.69D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.83D-11 Max=1.36D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.09D-11 Max=1.24D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.65D-11 Max=1.19D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.13D-11 Max=6.61D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.25D-12 Max=4.56D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=3.67D-12 Max=1.96D-10 NDo=     1
 Linear equations converged to 2.048D-11 2.048D-10 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53743602     a.u. after   14 cycles
            Convg  =    0.9981D-08                   117 Fock formations.
              S**2 =  1.0392                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0392 S= 0.6354
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0392,   after     0.7514
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13247 LenP2D=   52369.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000099587   -0.000340437    0.000229548
      3        6           0.000039308    0.000555306    0.000449665
      4        6          -0.000821782    0.000539080    0.000418825
      5        7           0.000160946   -0.000264246   -0.001351203
      6        6          -0.000250666   -0.000342326    0.001673707
      7        7           0.000529203    0.000284893   -0.001357863
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000765368    0.000931274    0.000160300
     10        6          -0.000931719    0.001532567   -0.001623868
     11        6           0.000647024   -0.001116532    0.000367490
     12        7           0.000625284   -0.000628458    0.000395758
     13        6          -0.000892801    0.001029691   -0.000774220
     14        7           0.000203738   -0.000578680    0.000852205
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000006969   -0.000079251   -0.000169874
     17        6           0.000180305   -0.000004767   -0.000316881
     18        6          -0.000526628   -0.000599888    0.001106878
     19        7          -0.000246267   -0.000126915    0.000394688
     20        6           0.000283391    0.000112543    0.000653381
     21        7          -0.000615475   -0.000892121   -0.001618675
     22        1           0.000051446    0.000080154    0.000040063
     23        1          -0.000094809   -0.000055858   -0.000056936
     24        1           0.000094924   -0.000058748   -0.000026145
     25        1          -0.000056927   -0.000205551   -0.000074837
     26        1           0.000061789    0.000071975    0.000305032
     27        1           0.000294817   -0.000365313   -0.000372573
     28        1          -0.000092270    0.000144355   -0.000000598
     29        1           0.000002175    0.000153307   -0.000013416
     30        1           0.002059112    0.000194968    0.000522007
     31        1           0.000300579   -0.000277763    0.000418631
     32        1          -0.000454629    0.001309392   -0.000507712
     33        1           0.000691993   -0.001574455    0.001107431
     34        1          -0.001282219   -0.000778709   -0.000731201
     35        1          -0.000315002    0.000111527    0.000100253
     36        1          -0.000086195   -0.000174936    0.000034859
     37        1           0.000003034   -0.000151636    0.000067885
     38        1           0.000036964   -0.000080706    0.000046263
     39        1           0.000039626    0.000035228    0.000022508
     40        1          -0.000022668    0.000016317    0.000042058
     41        1          -0.000027487   -0.000004556   -0.000104827
     42        1          -0.000058326    0.000066623    0.000108933
     43        1          -0.000011557    0.000460479   -0.000150994
     44        1          -0.000037482    0.000027371   -0.000081273
     45        1          -0.000041564    0.000192389   -0.000010993
     46        8          -0.004730742   -0.002865451   -0.004140857
     47        1           0.001166601    0.003095302    0.001420484
     48        1           0.000098283   -0.000148480    0.002012862
     49       27           0.005122747    0.000963867    0.001121436
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005122747 RMS     0.000967240

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003430930 RMS     0.000506495
 Search for a local minimum.
 Step number  24 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   23   24
 DE= -4.34D-04 DEPred=-4.87D-04 R= 8.91D-01
 TightC=F SS=  1.41D+00  RLast= 1.01D+00 DXNew= 2.4668D+00 3.0346D+00
 Trust test= 8.91D-01 RLast= 1.01D+00 DXMaxT set to 2.47D+00
 ITU=  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00093   0.00230   0.00230   0.00235   0.00328
     Eigenvalues ---    0.00656   0.00760   0.00820   0.00947   0.01114
     Eigenvalues ---    0.01450   0.01459   0.01472   0.01605   0.01709
     Eigenvalues ---    0.01845   0.01851   0.01868   0.01899   0.01950
     Eigenvalues ---    0.02029   0.02087   0.02157   0.02163   0.02271
     Eigenvalues ---    0.02282   0.02312   0.02802   0.02974   0.03724
     Eigenvalues ---    0.03935   0.04083   0.04125   0.04550   0.04925
     Eigenvalues ---    0.05308   0.05313   0.05332   0.05351   0.05356
     Eigenvalues ---    0.05399   0.05568   0.05572   0.05608   0.07305
     Eigenvalues ---    0.08788   0.08905   0.09373   0.09424   0.09521
     Eigenvalues ---    0.09804   0.11473   0.11895   0.12002   0.12870
     Eigenvalues ---    0.12957   0.13108   0.14276   0.14526   0.15975
     Eigenvalues ---    0.15994   0.15996   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16007   0.16011   0.16032   0.16051   0.16082
     Eigenvalues ---    0.16187   0.16198   0.16425   0.21935   0.22125
     Eigenvalues ---    0.22300   0.22766   0.22789   0.23309   0.23492
     Eigenvalues ---    0.23558   0.24106   0.24391   0.24664   0.24999
     Eigenvalues ---    0.25533   0.27402   0.28014   0.28073   0.31753
     Eigenvalues ---    0.32025   0.32182   0.33712   0.33718   0.33763
     Eigenvalues ---    0.33826   0.33843   0.34007   0.34017   0.34024
     Eigenvalues ---    0.34085   0.34098   0.34177   0.34238   0.34257
     Eigenvalues ---    0.34402   0.35559   0.36022   0.36196   0.36318
     Eigenvalues ---    0.36341   0.36367   0.38516   0.39139   0.39735
     Eigenvalues ---    0.40709   0.42680   0.42970   0.43077   0.45391
     Eigenvalues ---    0.45429   0.45470   0.45571   0.45622   0.45715
     Eigenvalues ---    0.47962   0.49445   0.49659   0.50043   0.54275
     Eigenvalues ---    0.54714   0.54900   0.576801000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-1.53801055D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01263   -0.47374   -0.23561    0.13598    0.56074
 Iteration  1 RMS(Cart)=  0.12238328 RMS(Int)=  0.00642533
 Iteration  2 RMS(Cart)=  0.01078553 RMS(Int)=  0.00169255
 Iteration  3 RMS(Cart)=  0.00013858 RMS(Int)=  0.00169134
 New curvilinear step failed, DQL= 1.52D-06 SP=-2.29D-01.
 ITry= 1 IFail=1 DXMaxC= 6.37D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12205615 RMS(Int)=  0.00653003
 Iteration  2 RMS(Cart)=  0.01097035 RMS(Int)=  0.00168350
 Iteration  3 RMS(Cart)=  0.00014601 RMS(Int)=  0.00168223
 New curvilinear step failed, DQL= 1.59D-06 SP=-2.28D-01.
 ITry= 2 IFail=1 DXMaxC= 6.45D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12181922 RMS(Int)=  0.00664169
 Iteration  2 RMS(Cart)=  0.01116778 RMS(Int)=  0.00167395
 Iteration  3 RMS(Cart)=  0.00015380 RMS(Int)=  0.00167260
 New curvilinear step failed, DQL= 1.66D-06 SP=-2.26D-01.
 ITry= 3 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12167286 RMS(Int)=  0.00675973
 Iteration  2 RMS(Cart)=  0.01137697 RMS(Int)=  0.00166390
 Iteration  3 RMS(Cart)=  0.00016187 RMS(Int)=  0.00166247
 New curvilinear step failed, DQL= 1.73D-06 SP=-2.26D-01.
 ITry= 4 IFail=1 DXMaxC= 6.60D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12161716 RMS(Int)=  0.00688360
 Iteration  2 RMS(Cart)=  0.01159725 RMS(Int)=  0.00165334
 Iteration  3 RMS(Cart)=  0.00017024 RMS(Int)=  0.00165184
 New curvilinear step failed, DQL= 1.80D-06 SP=-2.25D-01.
 ITry= 5 IFail=1 DXMaxC= 6.68D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12165192 RMS(Int)=  0.00701282
 Iteration  2 RMS(Cart)=  0.01182803 RMS(Int)=  0.00164228
 Iteration  3 RMS(Cart)=  0.00017895 RMS(Int)=  0.00164069
 New curvilinear step failed, DQL= 1.87D-06 SP=-2.24D-01.
 ITry= 6 IFail=1 DXMaxC= 6.75D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12134640 RMS(Int)=  0.00711923
 Iteration  2 RMS(Cart)=  0.01222087 RMS(Int)=  0.00163073
 Iteration  3 RMS(Cart)=  0.00019087 RMS(Int)=  0.00162904
 New curvilinear step failed, DQL= 2.02D-06 SP=-2.19D-01.
 ITry= 7 IFail=1 DXMaxC= 6.83D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12051162 RMS(Int)=  0.00720599
 Iteration  2 RMS(Cart)=  0.01293196 RMS(Int)=  0.00161873
 Iteration  3 RMS(Cart)=  0.00021045 RMS(Int)=  0.00161688
 New curvilinear step failed, DQL= 2.29D-06 SP=-2.10D-01.
 ITry= 8 IFail=1 DXMaxC= 6.91D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11976718 RMS(Int)=  0.00731952
 Iteration  2 RMS(Cart)=  0.01375700 RMS(Int)=  0.00160633
 Iteration  3 RMS(Cart)=  0.00023371 RMS(Int)=  0.00160420
 New curvilinear step failed, DQL= 2.58D-06 SP=-2.05D-01.
 ITry= 9 IFail=1 DXMaxC= 6.98D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11837874 RMS(Int)=  0.00742060
 Iteration  2 RMS(Cart)=  0.01516736 RMS(Int)=  0.00159416
 Iteration  3 RMS(Cart)=  0.00026880 RMS(Int)=  0.00159102
 New curvilinear step failed, DQL= 3.13D-06 SP=-2.01D-01.
 ITry=10 IFail=1 DXMaxC= 7.06D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02520582 RMS(Int)=  0.02498073 XScale=  5.00999562
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02521111 RMS(Int)=  0.01882564 XScale=  2.50352648
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02524698 RMS(Int)=  0.01280330 XScale=  1.66738877
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02537723 RMS(Int)=  0.00712608 XScale=  1.24923481
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02589518 RMS(Int)=  0.00290582 XScale=  0.99755328
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00517904 RMS(Int)=  0.00596517 XScale=  1.18959623
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00520302 RMS(Int)=  0.00481328 XScale=  1.13536381
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00523685 RMS(Int)=  0.00367354 XScale=  1.08582698
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00529163 RMS(Int)=  0.00256872 XScale=  1.04040227
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00542502 RMS(Int)=  0.00170817 XScale=  0.99871369
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00108500 RMS(Int)=  0.00232702 XScale=  1.03191840
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00108876 RMS(Int)=  0.00209737 XScale=  1.02362153
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00109377 RMS(Int)=  0.00188940 XScale=  1.01554585
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00110178 RMS(Int)=  0.00172106 XScale=  1.00777863
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00112334 RMS(Int)=  0.00162969 XScale=  1.00065181
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00019066 RMS(Int)=  0.00162746 XScale=  1.00158251
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000780 RMS(Int)=  0.00162746 XScale=  1.00163666
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00000784 RMS(Int)=  0.00162746 XScale=  1.00168950
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00000788 RMS(Int)=  0.00162747 XScale=  1.00174040
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00000796 RMS(Int)=  0.00162748 XScale=  1.00178801
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00000818 RMS(Int)=  0.00162751 XScale=  1.00182789
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00000163 RMS(Int)=  0.00162750 XScale=  1.00181802
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000007 RMS(Int)=  0.00162750 XScale=  1.00181763
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00010988 RMS(Int)=  0.00016165 XScale=  5.04310372
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00010977 RMS(Int)=  0.00012272 XScale=  2.52240889
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00010965 RMS(Int)=  0.00008458 XScale=  1.68219730
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00010952 RMS(Int)=  0.00004902 XScale=  1.26209797
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00010946 RMS(Int)=  0.00002836 XScale=  1.00999930
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000517 RMS(Int)=  0.00002830 XScale=  1.01005499
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00039   0.00000   0.00000   0.00001  -6.39522
    Y1       -5.00427   0.00003  -0.00002   0.00000   0.00006  -5.00420
    Z1        5.81252   0.00008   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00026  -0.00001   0.00000   0.00002  -3.86640
    Y8        7.95294   0.00031   0.00004   0.00000  -0.00009   7.95285
    Z8        5.10348   0.00057   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00021   0.00001   0.00000  -0.00003   9.87683
   Y15        0.52824  -0.00014  -0.00001   0.00000   0.00002   0.52826
   Z15        4.60240  -0.00006   0.00000   0.00000   0.00000   4.60240
    R1        2.93648  -0.00010   0.00081  -0.00084  -0.00085   2.93564
    R2        2.06956  -0.00005  -0.00001  -0.00014  -0.00015   2.06942
    R3        2.07212  -0.00004  -0.00021   0.00012  -0.00010   2.07202
    R4        2.07165   0.00007   0.00043  -0.00001   0.00041   2.07206
    R5        2.84368   0.00055  -0.00100   0.00136   0.00120   2.84489
    R6        2.07198   0.00005  -0.00040   0.00022  -0.00018   2.07180
    R7        2.07440  -0.00004   0.00014  -0.00010   0.00004   2.07444
    R8        2.61525   0.00037  -0.00088   0.00139   0.00346   2.61872
    R9        2.65038   0.00017   0.00170  -0.00074  -0.00017   2.65022
   R10        2.66268   0.00083   0.00001   0.00191   0.00373   2.66641
   R11        2.03704  -0.00046  -0.00057  -0.00047  -0.00104   2.03600
   R12        2.58020  -0.00056  -0.00147  -0.00060  -0.00369   2.57651
   R13        1.91846  -0.00015  -0.00006  -0.00016  -0.00022   1.91824
   R14        2.54762   0.00013   0.00106  -0.00031   0.00081   2.54842
   R15        2.03520  -0.00004   0.00004   0.00004   0.00008   2.03529
   R16        3.71177  -0.00008  -0.00165   0.00234   0.00256   3.71433
   R17        2.92552  -0.00171   0.00212  -0.00263  -0.00140   2.92412
   R18        2.07916  -0.00189  -0.00210  -0.00104  -0.00314   2.07602
   R19        2.06845  -0.00004   0.00082  -0.00026   0.00057   2.06902
   R20        2.07644  -0.00144  -0.00126  -0.00031  -0.00156   2.07488
   R21        2.84445  -0.00020   0.00065  -0.00045   0.00202   2.84647
   R22        2.08422  -0.00204  -0.00267  -0.00169  -0.00436   2.07986
   R23        2.08195  -0.00161  -0.00183  -0.00061  -0.00244   2.07950
   R24        2.61370   0.00024   0.00073   0.00082   0.00496   2.61866
   R25        2.65514  -0.00003   0.00003   0.00011  -0.00076   2.65438
   R26        2.66542  -0.00028  -0.00206   0.00108   0.00169   2.66710
   R27        2.03411   0.00023   0.00125   0.00011   0.00136   2.03548
   R28        2.58165  -0.00043   0.00008  -0.00033  -0.00186   2.57979
   R29        1.91832  -0.00019   0.00015  -0.00024  -0.00009   1.91823
   R30        2.54531  -0.00011   0.00149  -0.00110   0.00023   2.54553
   R31        2.03640  -0.00002   0.00008   0.00009   0.00017   2.03657
   R32        3.71023  -0.00055   0.00335  -0.00115   0.00470   3.71493
   R33        2.91563   0.00017  -0.00038   0.00071   0.00006   2.91569
   R34        2.07313  -0.00009  -0.00004  -0.00024  -0.00028   2.07285
   R35        2.07310  -0.00003   0.00012  -0.00021  -0.00009   2.07301
   R36        2.06803   0.00000   0.00005   0.00008   0.00012   2.06815
   R37        2.84601   0.00016   0.00010   0.00044   0.00081   2.84682
   R38        2.07844  -0.00002   0.00005  -0.00013  -0.00008   2.07837
   R39        2.07814  -0.00007   0.00012  -0.00024  -0.00011   2.07803
   R40        2.62161   0.00035   0.00041   0.00063   0.00173   2.62334
   R41        2.65410  -0.00021  -0.00012  -0.00040  -0.00075   2.65335
   R42        2.65463   0.00061   0.00300  -0.00001   0.00347   2.65810
   R43        2.03470   0.00004   0.00026  -0.00004   0.00021   2.03491
   R44        2.58057  -0.00023  -0.00123   0.00018  -0.00143   2.57914
   R45        1.91809   0.00000   0.00007   0.00000   0.00008   1.91817
   R46        2.55322  -0.00063  -0.00117  -0.00070  -0.00189   2.55133
   R47        2.03900  -0.00003   0.00003  -0.00013  -0.00010   2.03890
   R48        3.67491  -0.00064   0.00439  -0.00268   0.00213   3.67705
   R49        1.85385  -0.00343  -0.00204  -0.00175  -0.00379   1.85005
   R50        1.84806  -0.00095   0.00000  -0.00028  -0.00027   1.84779
   R51        3.73115   0.00336   0.03957  -0.00129   0.03828   3.76943
    A1        1.91513   0.00015   0.00068   0.00054   0.00122   1.91635
    A2        1.94069  -0.00008  -0.00049  -0.00046  -0.00094   1.93975
    A3        1.94728  -0.00013   0.00020  -0.00041  -0.00021   1.94707
    A4        1.88379  -0.00005   0.00036  -0.00057  -0.00021   1.88358
    A5        1.88409   0.00000  -0.00091   0.00044  -0.00048   1.88361
    A6        1.89085   0.00011   0.00015   0.00047   0.00062   1.89147
    A7        1.96370   0.00032  -0.00162   0.00070   0.00161   1.96531
    A8        1.90440  -0.00016   0.00114  -0.00091   0.00025   1.90465
    A9        1.91690  -0.00015  -0.00007  -0.00081  -0.00231   1.91459
   A10        1.90169  -0.00003   0.00062  -0.00016  -0.00032   1.90137
   A11        1.91810  -0.00005  -0.00002   0.00113   0.00035   1.91845
   A12        1.85579   0.00005   0.00006  -0.00002   0.00037   1.85616
   A13        2.28278   0.00071   0.00479   0.00075   0.00962   2.29240
   A14        2.17248  -0.00054  -0.00461  -0.00046  -0.00913   2.16335
   A15        1.82644  -0.00016  -0.00046   0.00018  -0.00028   1.82616
   A16        1.91291  -0.00011   0.00058  -0.00057  -0.00096   1.91195
   A17        2.23041   0.00025   0.00201  -0.00034   0.00218   2.23259
   A18        2.13871  -0.00014  -0.00244   0.00102  -0.00092   2.13779
   A19        1.91535   0.00029   0.00015   0.00008   0.00058   1.91593
   A20        2.18153  -0.00021  -0.00054  -0.00009  -0.00082   2.18071
   A21        2.18613  -0.00007   0.00043   0.00015   0.00038   2.18650
   A22        1.90539   0.00024   0.00014   0.00110   0.00267   1.90806
   A23        2.17245   0.00003   0.00122  -0.00044   0.00007   2.17252
   A24        2.20532  -0.00026  -0.00136  -0.00063  -0.00272   2.20260
   A25        1.86465  -0.00025  -0.00043  -0.00076  -0.00207   1.86258
   A26        2.11855  -0.00003   0.00461  -0.00081   0.01137   2.12992
   A27        2.29196   0.00027  -0.00469   0.00056  -0.01073   2.28122
   A28        1.95163  -0.00110  -0.00228  -0.00429  -0.00656   1.94507
   A29        1.91327   0.00036  -0.00001   0.00216   0.00215   1.91543
   A30        1.94466   0.00020   0.00063   0.00062   0.00126   1.94592
   A31        1.86551   0.00067   0.00391   0.00502   0.00893   1.87444
   A32        1.90116   0.00028  -0.00135  -0.00014  -0.00148   1.89968
   A33        1.88475  -0.00038  -0.00076  -0.00319  -0.00395   1.88080
   A34        1.96268   0.00013  -0.00015   0.00099   0.00558   1.96826
   A35        1.90895   0.00012  -0.00126   0.00306  -0.00001   1.90895
   A36        1.91342  -0.00046   0.00148  -0.00430  -0.00367   1.90976
   A37        1.91054  -0.00008  -0.00189   0.00028  -0.00306   1.90748
   A38        1.90889   0.00018   0.00166  -0.00084  -0.00066   1.90824
   A39        1.85632   0.00010   0.00016   0.00081   0.00158   1.85790
   A40        2.29114  -0.00021  -0.00012  -0.00050   0.00480   2.29595
   A41        2.16493   0.00024   0.00043   0.00055  -0.00423   2.16071
   A42        1.82709  -0.00003  -0.00044   0.00007  -0.00074   1.82635
   A43        1.91159  -0.00012   0.00051  -0.00030  -0.00079   1.91080
   A44        2.23935  -0.00017  -0.00208  -0.00031  -0.00185   2.23749
   A45        2.13159   0.00030   0.00120   0.00112   0.00289   2.13448
   A46        1.91397  -0.00002   0.00028  -0.00011   0.00096   1.91492
   A47        2.18375   0.00000  -0.00114   0.00048  -0.00107   2.18268
   A48        2.18546   0.00002   0.00087  -0.00041   0.00005   2.18551
   A49        1.90530   0.00013  -0.00066   0.00094   0.00168   1.90698
   A50        2.17176   0.00005   0.00156  -0.00032   0.00054   2.17230
   A51        2.20611  -0.00018  -0.00091  -0.00062  -0.00223   2.20388
   A52        1.86657   0.00005   0.00026  -0.00023  -0.00087   1.86570
   A53        2.07364  -0.00041   0.00713  -0.00220   0.01381   2.08745
   A54        2.33040   0.00040  -0.00468   0.00347  -0.00801   2.32239
   A55        1.94573   0.00003   0.00090  -0.00046   0.00044   1.94618
   A56        1.94729   0.00005   0.00017  -0.00005   0.00011   1.94740
   A57        1.91589   0.00005  -0.00012   0.00047   0.00036   1.91625
   A58        1.89778  -0.00004  -0.00025   0.00014  -0.00011   1.89767
   A59        1.87924  -0.00005  -0.00120   0.00030  -0.00090   1.87834
   A60        1.87530  -0.00006   0.00042  -0.00039   0.00004   1.87534
   A61        1.97604   0.00056   0.00158   0.00121   0.00361   1.97965
   A62        1.90687  -0.00004   0.00105  -0.00086  -0.00021   1.90665
   A63        1.91035  -0.00027  -0.00097  -0.00041  -0.00144   1.90891
   A64        1.90633  -0.00025  -0.00083  -0.00020  -0.00127   1.90507
   A65        1.90522  -0.00012  -0.00051   0.00016  -0.00061   1.90461
   A66        1.85513   0.00009  -0.00046   0.00003  -0.00033   1.85481
   A67        2.30858   0.00054   0.00165   0.00051   0.00323   2.31181
   A68        2.14538  -0.00043  -0.00164  -0.00028  -0.00297   2.14241
   A69        1.82922  -0.00011  -0.00003  -0.00023  -0.00026   1.82896
   A70        1.90941  -0.00030  -0.00083  -0.00025  -0.00132   1.90809
   A71        2.24208   0.00026   0.00121   0.00033   0.00169   2.24377
   A72        2.13157   0.00004  -0.00033  -0.00007  -0.00026   2.13131
   A73        1.91244   0.00023   0.00052   0.00028   0.00092   1.91336
   A74        2.18421  -0.00004   0.00042  -0.00001   0.00035   2.18457
   A75        2.18652  -0.00020  -0.00095  -0.00026  -0.00127   2.18526
   A76        1.90418   0.00011   0.00075  -0.00016   0.00091   1.90509
   A77        2.16832   0.00004   0.00042   0.00009   0.00036   2.16868
   A78        2.21066  -0.00014  -0.00117   0.00004  -0.00129   2.20937
   A79        1.86952   0.00007  -0.00044   0.00034  -0.00026   1.86926
   A80        2.24551  -0.00100  -0.00542  -0.00456  -0.00810   2.23741
   A81        2.16663   0.00093   0.00659   0.00432   0.00927   2.17591
   A82        1.96282  -0.00012  -0.00237   0.00120   0.00427   1.96709
   A83        2.11401   0.00163   0.03323  -0.00543   0.03293   2.14694
   A84        2.15073  -0.00115  -0.01731   0.00018  -0.01201   2.13872
   A85        2.39038  -0.00008  -0.05203   0.01178  -0.03345   2.35693
   A86        1.69356  -0.00058   0.00934  -0.00472  -0.00006   1.69349
   A87        1.58658  -0.00001   0.01950  -0.00036   0.01942   1.60600
   A88        1.65146   0.00071   0.01592   0.00176   0.01822   1.66968
   A89        1.57685  -0.00111  -0.00329  -0.00305  -0.00875   1.56810
   A90        2.83014   0.00137  -0.03101   0.00424  -0.02608   2.80407
    D1        3.13298   0.00001   0.00411   0.00312   0.00754   3.14053
    D2        1.02020  -0.00005   0.00358   0.00349   0.00672   1.02692
    D3       -1.00763   0.00006   0.00290   0.00449   0.00743  -1.00020
    D4        1.05023   0.00003   0.00352   0.00377   0.00761   1.05784
    D5       -1.06255  -0.00004   0.00300   0.00414   0.00678  -1.05577
    D6       -3.09038   0.00008   0.00231   0.00513   0.00749  -3.08289
    D7       -1.06291   0.00003   0.00354   0.00376   0.00762  -1.05529
    D8        3.10750  -0.00003   0.00302   0.00413   0.00679   3.11429
    D9        1.07967   0.00008   0.00233   0.00513   0.00750   1.08717
   D10       -1.23622   0.00018  -0.07643   0.04828  -0.02967  -1.26589
   D11        1.83757   0.00036  -0.08263   0.05905  -0.02463   1.81294
   D12        0.87811   0.00017  -0.07560   0.04748  -0.02852   0.84958
   D13       -2.33129   0.00035  -0.08181   0.05825  -0.02348  -2.35477
   D14        2.90507   0.00018  -0.07518   0.04801  -0.02807   2.87700
   D15       -0.30433   0.00037  -0.08139   0.05878  -0.02302  -0.32735
   D16        3.07866   0.00004  -0.00624   0.00112  -0.00382   3.07485
   D17       -0.01172  -0.00010  -0.00980  -0.00127  -0.01100  -0.02273
   D18       -0.00517  -0.00010  -0.00075  -0.00803  -0.00779  -0.01295
   D19       -3.09555  -0.00024  -0.00431  -0.01042  -0.01497  -3.11052
   D20       -3.08798   0.00005   0.00338   0.00477   0.00720  -3.08078
   D21        0.07296  -0.00013   0.00075  -0.00328  -0.00298   0.06998
   D22        0.00057   0.00023  -0.00119   0.01322   0.01156   0.01214
   D23       -3.12167   0.00005  -0.00382   0.00517   0.00138  -3.12029
   D24        0.00795  -0.00007   0.00241   0.00007   0.00133   0.00928
   D25       -3.01234  -0.00001   0.00642   0.00771   0.01277  -2.99957
   D26        3.10154   0.00008   0.00589   0.00227   0.00816   3.10970
   D27        0.08125   0.00014   0.00991   0.00991   0.01960   0.10085
   D28        0.00443  -0.00028   0.00277  -0.01376  -0.01124  -0.00681
   D29        3.13835  -0.00013   0.00248  -0.00839  -0.00508   3.13326
   D30        3.12661  -0.00010   0.00540  -0.00569  -0.00103   3.12558
   D31       -0.02266   0.00005   0.00511  -0.00031   0.00512  -0.01753
   D32       -0.00747   0.00021  -0.00313   0.00833   0.00602  -0.00144
   D33        2.99615   0.00010  -0.00651  -0.00051  -0.00454   2.99160
   D34       -3.14121   0.00005  -0.00284   0.00283  -0.00028  -3.14148
   D35       -0.13759  -0.00005  -0.00622  -0.00601  -0.01085  -0.14844
   D36        0.87995  -0.00030   0.06930  -0.00328   0.06659   0.94655
   D37        2.70454   0.00009   0.07969  -0.00121   0.08025   2.78480
   D38       -0.71662   0.00133   0.06105   0.00106   0.06090  -0.65571
   D39       -2.10682  -0.00017   0.07369   0.00661   0.07977  -2.02705
   D40       -0.28223   0.00022   0.08408   0.00868   0.09343  -0.18880
   D41        2.57980   0.00146   0.06544   0.01095   0.07408   2.65388
   D42       -1.10655   0.00026   0.02138   0.01488   0.03647  -1.07008
   D43        1.01996   0.00034   0.01799   0.01806   0.03632   1.05628
   D44        3.04906   0.00026   0.01829   0.01834   0.03614   3.08520
   D45        3.11096  -0.00012   0.01795   0.00991   0.02807   3.13903
   D46       -1.04571  -0.00004   0.01456   0.01308   0.02792  -1.01780
   D47        0.98338  -0.00012   0.01486   0.01336   0.02774   1.01112
   D48        1.02571  -0.00002   0.01850   0.01208   0.03079   1.05650
   D49       -3.13097   0.00006   0.01511   0.01526   0.03064  -3.10033
   D50       -1.10187  -0.00001   0.01541   0.01554   0.03046  -1.07141
   D51        0.21101  -0.00001   0.21014  -0.06928   0.14026   0.35128
   D52       -2.93872   0.00041   0.22029  -0.04687   0.17229  -2.76643
   D53       -1.91460  -0.00020   0.21319  -0.07403   0.13869  -1.77591
   D54        1.21885   0.00022   0.22334  -0.05163   0.17071   1.38957
   D55        2.34116  -0.00038   0.21313  -0.07469   0.13888   2.48004
   D56       -0.80857   0.00004   0.22328  -0.05229   0.17091  -0.63766
   D57       -3.13010   0.00012   0.01080   0.00576   0.01480  -3.11529
   D58       -0.02742   0.00033   0.00240   0.02085   0.02278  -0.00464
   D59        0.01847  -0.00024   0.00213  -0.01343  -0.01269   0.00579
   D60        3.12114  -0.00004  -0.00628   0.00165  -0.00470   3.11644
   D61        3.12587   0.00000  -0.00967  -0.00193  -0.00994   3.11593
   D62       -0.01912  -0.00017  -0.00728  -0.01214  -0.01893  -0.03804
   D63       -0.02205   0.00033  -0.00178   0.01547   0.01486  -0.00719
   D64        3.11615   0.00016   0.00062   0.00526   0.00587   3.12203
   D65       -0.00853   0.00007  -0.00174   0.00676   0.00613  -0.00239
   D66        2.98586   0.00040   0.02355   0.01315   0.03758   3.02344
   D67       -3.11405  -0.00011   0.00618  -0.00719  -0.00117  -3.11522
   D68       -0.11967   0.00022   0.03147  -0.00079   0.03028  -0.08939
   D69        0.01763  -0.00030   0.00076  -0.01188  -0.01163   0.00600
   D70       -3.12963  -0.00015   0.00070  -0.01171  -0.01235   3.14120
   D71       -3.12057  -0.00013  -0.00163  -0.00165  -0.00262  -3.12319
   D72        0.01536   0.00002  -0.00170  -0.00148  -0.00335   0.01201
   D73       -0.00562   0.00014   0.00058   0.00318   0.00341  -0.00221
   D74       -2.96903  -0.00015  -0.03030  -0.00377  -0.03688  -3.00592
   D75       -3.14141  -0.00002   0.00064   0.00301   0.00414  -3.13727
   D76        0.17837  -0.00030  -0.03024  -0.00395  -0.03615   0.14222
   D77       -0.53180   0.00041  -0.04113   0.02524  -0.01808  -0.54988
   D78       -2.37243   0.00051  -0.04957   0.02591  -0.02520  -2.39762
   D79        1.06860  -0.00079  -0.02068   0.02189  -0.00055   1.06805
   D80        2.41507   0.00077  -0.00749   0.03308   0.02480   2.43987
   D81        0.57444   0.00087  -0.01592   0.03376   0.01768   0.59213
   D82       -2.26771  -0.00043   0.01296   0.02973   0.04233  -2.22539
   D83       -1.05711  -0.00001  -0.00136  -0.00184  -0.00328  -1.06039
   D84        3.09741  -0.00004  -0.00216  -0.00178  -0.00396   3.09344
   D85        1.07265   0.00003  -0.00165  -0.00110  -0.00264   1.07001
   D86        1.06846   0.00001  -0.00092  -0.00202  -0.00302   1.06544
   D87       -1.06021  -0.00003  -0.00172  -0.00196  -0.00370  -1.06391
   D88       -3.08497   0.00004  -0.00121  -0.00128  -0.00238  -3.08735
   D89       -3.13789   0.00000  -0.00037  -0.00222  -0.00267  -3.14056
   D90        1.01663  -0.00004  -0.00116  -0.00217  -0.00335   1.01328
   D91       -1.00813   0.00003  -0.00065  -0.00149  -0.00203  -1.01016
   D92       -0.13760  -0.00005   0.05575  -0.01770   0.03829  -0.09931
   D93        3.00763  -0.00007   0.05280  -0.01815   0.03506   3.04269
   D94        1.99136   0.00010   0.05758  -0.01812   0.03955   2.03092
   D95       -1.14659   0.00008   0.05463  -0.01857   0.03632  -1.11027
   D96       -2.27023   0.00001   0.05630  -0.01811   0.03812  -2.23211
   D97        0.87501  -0.00001   0.05335  -0.01857   0.03489   0.90990
   D98       -3.13641  -0.00014  -0.00439   0.00254  -0.00128  -3.13768
   D99       -0.01150   0.00014   0.00659   0.00346   0.01017  -0.00132
   D100       0.00202  -0.00012  -0.00181   0.00294   0.00153   0.00355
   D101       3.12693   0.00016   0.00917   0.00386   0.01298   3.13992
   D102       3.13616   0.00015   0.00262  -0.00352  -0.00135   3.13480
   D103      -0.01069   0.00000   0.00275  -0.00225   0.00039  -0.01030
   D104      -0.00265   0.00013   0.00041  -0.00387  -0.00383  -0.00648
   D105       3.13369  -0.00001   0.00053  -0.00260  -0.00209   3.13161
   D106      -0.00070   0.00007   0.00257  -0.00099   0.00129   0.00059
   D107      -3.08431  -0.00003  -0.01672  -0.00318  -0.02027  -3.10458
   D108      -3.12687  -0.00019  -0.00755  -0.00184  -0.00931  -3.13617
   D109       0.07271  -0.00029  -0.02684  -0.00403  -0.03086   0.04185
   D110       0.00232  -0.00009   0.00121   0.00341   0.00481   0.00713
   D111       3.13764  -0.00014   0.00205  -0.00026   0.00217   3.13981
   D112      -3.13401   0.00005   0.00108   0.00214   0.00306  -3.13096
   D113       0.00131   0.00000   0.00192  -0.00153   0.00042   0.00173
   D114      -0.00100   0.00001  -0.00229  -0.00149  -0.00371  -0.00470
   D115       3.08590   0.00003   0.01524   0.00022   0.01619   3.10208
   D116      -3.13613   0.00006  -0.00316   0.00230  -0.00100  -3.13712
   D117      -0.04923   0.00008   0.01437   0.00400   0.01889  -0.03034
   D118      -1.51154   0.00015   0.05586   0.00297   0.05651  -1.45503
   D119       0.90548   0.00012   0.00866   0.01449   0.02675   0.93222
   D120       2.75064  -0.00003   0.01617   0.01390   0.03045   2.78109
   D121       1.69702   0.00008   0.03395   0.00063   0.03188   1.72890
   D122      -2.16915   0.00004  -0.01325   0.01215   0.00212  -2.16703
   D123      -0.32399  -0.00010  -0.00574   0.01156   0.00583  -0.31816
   D124      -0.57458   0.00026  -0.00999  -0.02700  -0.03425  -0.60883
   D125      -2.96525   0.00037   0.04162  -0.03869  -0.00100  -2.96625
   D126       1.46151   0.00029   0.02899  -0.03868  -0.01006   1.45145
   D127       2.94594  -0.00093  -0.12116  -0.01390  -0.13128   2.81466
   D128       0.55526  -0.00082  -0.06955  -0.02559  -0.09803   0.45723
   D129      -1.30116  -0.00090  -0.08218  -0.02558  -0.10709  -1.40825
         Item               Value     Threshold  Converged?
 Maximum Force            0.003431     0.000015     NO 
 RMS     Force            0.000512     0.000010     NO 
 Maximum Displacement     0.635131     0.000060     NO 
 RMS     Displacement     0.126154     0.000040     NO 
 Predicted change in Energy=-8.594902D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648111    3.075849
      2          6           0       -3.142122   -3.352173    1.712410
      3          6           0       -1.968970   -2.777120    0.964474
      4          6           0       -1.809421   -1.572474    0.298355
      5          7           0       -0.716425   -3.401253    0.872744
      6          6           0        0.151700   -2.596170    0.196623
      7          7           0       -0.483014   -1.464382   -0.170567
      8          6           0       -2.046009    4.208469    2.700645
      9          6           0       -1.018846    4.872410    1.752758
     10          6           0       -0.335801    3.881458    0.847018
     11          6           0       -0.690523    2.601719    0.451170
     12          7           0        0.900280    4.116451    0.222607
     13          6           0        1.265417    3.019553   -0.503460
     14          7           0        0.313841    2.073172   -0.387792
     15          6           0        5.226593    0.279544    2.435484
     16          6           0        5.434931   -0.353727    1.044028
     17          6           0        4.191593   -0.352929    0.193400
     18          6           0        2.878056    0.012861    0.454088
     19          7           0        4.187317   -0.774154   -1.146015
     20          6           0        2.925177   -0.670963   -1.655019
     21          7           0        2.100837   -0.188383   -0.700888
     22          1           0       -4.245562   -3.100025    3.578897
     23          1           0       -3.595662   -1.581113    2.937858
     24          1           0       -2.516646   -2.745548    3.739268
     25          1           0       -4.041475   -3.254637    1.093029
     26          1           0       -2.992537   -4.427783    1.872826
     27          1           0       -2.535514   -0.787449    0.166715
     28          1           0       -0.495035   -4.318477    1.247032
     29          1           0        1.181317   -2.841375   -0.002758
     30          1           0       -2.851054    3.715555    2.138661
     31          1           0       -2.509292    4.970282    3.336070
     32          1           0       -1.568287    3.469674    3.357547
     33          1           0       -1.525583    5.634553    1.141441
     34          1           0       -0.261415    5.403818    2.348443
     35          1           0       -1.564015    2.036398    0.729789
     36          1           0        1.434479    4.976786    0.292238
     37          1           0        2.173818    2.943448   -1.078323
     38          1           0        4.920056    1.329856    2.357504
     39          1           0        4.473106   -0.264979    3.017839
     40          1           0        6.163307    0.248883    3.000624
     41          1           0        5.788179   -1.388140    1.165759
     42          1           0        6.234243    0.184508    0.514287
     43          1           0        2.455709    0.391085    1.369582
     44          1           0        4.999893   -1.102199   -1.658296
     45          1           0        2.655061   -0.931634   -2.666552
     46          8           0       -1.525194    0.573172   -1.867735
     47          1           0       -2.103633   -0.130506   -2.226477
     48          1           0       -1.764678    1.462530   -2.196066
     49         27           0        0.211197    0.195696   -0.961492
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553472   0.000000
     3  C    2.545082   1.505450   0.000000
     4  C    3.369186   2.634952   1.385765   0.000000
     5  N    3.540898   2.567382   1.402435   2.206581   0.000000
     6  C    4.560184   3.703837   2.262648   2.214566   1.363429
     7  N    4.511912   3.765662   2.284659   1.411003   2.212340
     8  C    6.996015   7.703335   7.198519   6.264684   7.938318
     9  C    7.993981   8.494333   7.748512   6.654084   8.325827
    10  C    7.542926   7.807033   6.856945   5.676087   7.292696
    11  C    6.457986   6.561242   5.552460   4.324254   6.017813
    12  N    8.500418   8.622115   7.503618   6.301753   7.717013
    13  C    8.157994   8.058249   6.798346   5.584286   6.859183
    14  N    6.925524   6.766749   5.528579   4.274316   5.711369
    15  C    9.117407   9.151371   7.955073   7.583060   7.163092
    16  C    9.336471   9.110612   7.790822   7.383902   6.867018
    17  C    8.424317   8.067603   6.665117   6.124580   5.817424
    18  C    7.291799   7.010661   5.615883   4.950756   4.975112
    19  N    8.869263   8.278735   6.809252   6.219678   5.918085
    20  C    8.130102   7.439125   5.937197   5.200463   5.206278
    21  N    7.099275   6.581960   5.102776   4.266652   4.553660
    22  H    1.095087   2.182873   3.481716   4.362356   4.457444
    23  H    1.096466   2.200926   2.823261   3.187116   3.983417
    24  H    1.096486   2.206211   2.828502   3.703532   3.447855
    25  H    2.175190   1.096350   2.130688   2.905726   3.335563
    26  H    2.183552   1.097745   2.144174   3.468647   2.689724
    27  H    3.556038   3.055317   2.217247   1.077406   3.261830
    28  H    3.805523   2.856114   2.151302   3.188751   1.015088
    29  H    5.509917   4.679192   3.296054   3.262713   2.163653
    30  H    6.454364   7.086550   6.656697   5.695171   7.537118
    31  H    7.672881   8.502941   8.120262   7.247426   8.908701
    32  H    6.387817   7.191733   6.701476   5.902546   7.355920
    33  H    8.706258   9.148795   8.425209   7.261721   9.075942
    34  H    8.666863   9.239610   8.471061   7.434234   8.939464
    35  H    5.546325   5.700234   4.836220   3.642845   5.505170
    36  H    9.439664   9.609043   8.494611   7.308606   8.669193
    37  H    8.911471   8.699555   7.352592   6.176973   7.239848
    38  H    9.235855   9.345387   8.140421   7.612455   7.507185
    39  H    8.210971   8.320252   7.213009   6.969597   6.431864
    40  H    9.977638  10.060721   8.912717   8.613013   8.073542
    41  H    9.453498   9.160050   7.883091   7.649176   6.815303
    42  H   10.348908  10.092563   8.733075   8.236149   7.829301
    43  H    6.800932   6.742790   5.457052   4.816060   4.969015
    44  H    9.751672   9.094859   7.632126   7.100452   6.660939
    45  H    8.508479   7.657783   6.162129   5.397495   5.476545
    46  O    6.186406   5.553399   4.409400   3.062112   4.894935
    47  H    6.007734   5.193499   4.147876   2.922432   4.714584
    48  H    6.878469   6.352551   5.292012   3.928790   5.845752
    49  Co   6.108542   5.566136   4.159340   2.965896   4.142819
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348568   0.000000
     8  C    7.576488   6.547370   0.000000
     9  C    7.718253   6.643887   1.547376   0.000000
    10  C    6.528425   5.443818   2.543165   1.506288   0.000000
    11  C    5.271830   4.118591   3.078819   2.637796   1.385733
    12  N    6.754283   5.763140   3.850943   2.568245   1.404637
    13  C    5.767741   4.824262   4.758714   3.706948   2.265076
    14  N    4.708565   3.632692   4.434730   3.767459   2.284007
    15  C    6.247941   6.514015   8.270279   7.782419   6.814487
    16  C    5.801653   6.142546   8.917538   8.334630   7.160792
    17  C    4.620917   4.818687   8.124057   7.542178   6.233341
    18  C    3.782373   3.724142   6.848107   6.362988   5.044731
    19  N    4.626946   4.820779   8.858764   8.209185   6.790103
    20  C    3.850607   3.801168   8.215435   7.609025   6.133409
    21  N    3.225229   2.930137   6.935350   6.431519   4.989672
    22  H    5.570418   5.557929   7.682671   8.792395   8.455206
    23  H    4.752624   4.400513   5.998079   7.049284   6.696118
    24  H    4.437647   4.589538   7.046885   8.013920   7.552377
    25  H    4.338184   4.179036   7.890771   8.696001   8.044651
    26  H    4.006331   4.388042   8.727316   9.508074   8.783736
    27  H    3.239365   2.187408   5.623132   6.070405   5.205789
    28  H    2.118482   3.186783   8.787907   9.219683   8.211230
    29  H    1.077028   2.166625   8.211231   8.211275   6.944080
    30  H    7.254372   6.145884   1.098584   2.200959   2.832378
    31  H    8.613258   7.603105   1.094877   2.176668   3.479222
    32  H    7.052961   6.162006   1.097979   2.201114   2.826897
    33  H    8.452855   7.294052   2.176161   1.100614   2.139067
    34  H    8.294625   7.318927   2.176622   1.100426   2.139484
    35  H    4.968766   3.772886   2.972286   3.063762   2.219572
    36  H    7.681427   6.736439   4.301690   2.857065   2.154394
    37  H    6.033392   5.226064   5.804122   4.682844   3.299240
    38  H    6.543723   6.587266   7.545212   6.941611   6.034590
    39  H    5.662884   6.013952   7.912725   7.625925   6.710513
    40  H    7.217767   7.560774   9.119275   8.632352   7.750614
    41  H    5.845379   6.412444   9.749482   9.266857   8.085381
    42  H    6.695551   6.950496   9.462294   8.724537   7.546100
    43  H    3.950694   3.801435   6.050588   5.683453   4.499812
    44  H    5.401635   5.692696   9.841154   9.140923   7.719007
    45  H    4.151538   4.044907   8.793607   8.167915   6.667554
    46  O    4.137425   2.849236   5.861462   5.643386   4.441767
    47  H    4.127644   2.938094   6.565559   6.483846   5.354200
    48  H    5.086307   3.783137   5.621131   5.270366   4.141649
    49  Co   3.023125   1.965540   5.882906   5.545433   4.141830
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208463   0.000000
    13  C    2.216214   1.365168   0.000000
    14  N    1.411370   2.211671   1.347038   0.000000
    15  C    6.658999   6.191580   5.642337   5.943326   0.000000
    16  C    6.826956   6.420302   5.581988   5.845127   1.542915
    17  C    5.712394   5.550581   4.519044   4.610934   2.549155
    18  C    4.408736   4.561210   3.543685   3.395415   3.084263
    19  N    6.143358   6.049443   4.831418   4.866825   3.875243
    20  C    5.312228   5.526755   4.207232   3.994398   4.788758
    21  N    4.111399   4.563527   3.320807   2.899313   4.452655
    22  H    7.411536   9.477442   9.191614   7.955171  10.121788
    23  H    5.667410   7.749085   7.525881   6.300632   9.030316
    24  H    6.537551   8.433820   8.095748   6.947254   8.414795
    25  H    6.777741   8.916924   8.371221   7.038975  10.009481
    26  H    7.532215   9.533162   8.901670   7.635768   9.488394
    27  H    3.869284   5.987991   5.421205   4.075469   8.156966
    28  H    6.968552   8.610712   7.746619   6.646812   7.435809
    29  H    5.773829   6.967145   5.882878   5.005350   5.661221
    30  H    2.959079   4.231369   4.940704   4.370005   8.783089
    31  H    4.152187   4.695515   5.726758   5.498225   9.091644
    32  H    3.157664   4.042275   4.810391   4.418165   7.562904
    33  H    3.220540   3.005611   4.163364   4.290159   8.714502
    34  H    3.411091   2.743361   4.018618   4.348690   7.508928
    35  H    1.077128   3.264445   3.239318   2.185562   7.218607
    36  H    3.190899   1.015082   2.119546   3.185787   6.406069
    37  H    3.265055   2.165700   1.077707   2.166502   5.363083
    38  H    6.060556   5.336806   4.939290   5.413537   1.096905
    39  H    6.439628   6.306769   5.785929   5.862146   1.096990
    40  H    7.681832   7.097529   6.629068   7.001831   1.094420
    41  H    7.642198   7.421698   6.532184   6.660523   2.169965
    42  H    7.334799   6.632979   5.810553   6.279487   2.171495
    43  H    3.953373   4.196816   3.440048   3.241201   2.970923
    44  H    7.109831   6.897749   5.680564   5.801401   4.326620
    45  H    5.779075   6.075332   4.714017   4.438797   5.840420
    46  O    3.192021   4.775697   3.953926   2.796834   8.011900
    47  H    4.078202   5.749622   4.923632   3.752485   8.696795
    48  H    3.075617   4.471608   3.804038   2.821875   8.469273
    49  Co   2.932177   4.153222   3.048827   1.965855   6.058108
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506472   0.000000
    18  C    2.649533   1.388214   0.000000
    19  N    2.555305   1.404094   2.212213   0.000000
    20  C    3.699238   2.263097   2.217695   1.364820   0.000000
    21  N    3.766729   2.279931   1.406605   2.212389   1.350106
    22  H   10.376881   9.497036   8.378569   9.942229   9.204005
    23  H    9.308312   8.347564   7.114695   8.826322   8.027717
    24  H    8.729989   7.956021   6.892317   8.526166   7.938241
    25  H    9.910599   8.775685   7.678848   8.881393   7.922208
    26  H    9.397184   8.428323   7.496399   8.603064   7.847212
    27  H    8.030304   6.741178   5.479947   6.849810   5.757727
    28  H    7.136173   6.228980   5.546800   6.341398   5.781359
    29  H    5.037597   3.910575   3.351760   3.823150   3.237545
    30  H    9.295957   8.362743   7.026410   8.971358   8.185255
    31  H    9.834084   9.116732   7.867996   9.896071   9.288061
    32  H    8.307576   7.602653   6.336371   8.450984   7.903285
    33  H    9.182469   8.332756   7.174114   8.884887   8.209079
    34  H    8.203608   7.590364   6.519761   8.376742   7.942610
    35  H    7.402479   6.254887   4.889040   6.670508   5.759337
    36  H    6.706949   6.001442   5.172104   6.536054   6.157196
    37  H    5.100058   4.068758   3.381209   4.228396   3.736454
    38  H    2.196535   2.836507   3.086622   4.151916   4.907460
    39  H    2.197480   2.839796   3.032194   4.204595   4.939283
    40  H    2.173002   3.482864   4.163343   4.705927   5.745139
    41  H    1.099824   2.136874   3.307278   2.878199   4.082635
    42  H    1.099646   2.136405   3.361112   2.804557   4.048165
    43  H    3.088121   2.224916   1.076829   3.268712   3.239840
    44  H    2.837609   2.154886   3.194952   1.015049   2.119062
    45  H    4.672265   3.297750   3.268056   2.164404   1.078940
    46  O    7.601371   6.147161   5.009333   5.913455   4.625896
    47  H    8.220461   6.747973   5.658905   6.415430   5.089949
    48  H    8.101319   6.669527   5.538938   6.444502   5.180662
    49  Co   5.622399   4.180707   3.024803   4.096851   2.932194
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.189689   0.000000
    23  H    6.901469   1.772116   0.000000
    24  H    6.897480   1.772152   1.778326   0.000000
    25  H    7.095637   2.499019   2.530381   3.096265   0.000000
    26  H    7.109077   2.498737   3.098642   2.557341   1.756310
    27  H    4.754720   4.462652   3.071328   4.074021   3.035292
    28  H    5.252677   4.581339   4.468326   3.573829   3.705767
    29  H    2.893314   6.507393   5.749349   5.261832   5.352485
    30  H    6.915562   7.104299   5.408128   6.664805   7.148009
    31  H    8.010128   8.258539   6.652786   7.726362   8.661878
    32  H    6.581394   7.097728   5.458648   6.298736   7.514058
    33  H    7.102935   9.467435   7.718690   8.829326   9.238493
    34  H    6.793481   9.471156   7.762337   8.569284   9.530676
    35  H    4.519694   6.456853   4.699952   5.729876   5.853615
    36  H    5.301821  10.406722   8.677998   9.334229   9.918854
    37  H    3.155337   9.971044   8.359920   8.807628   9.042174
    38  H    4.427957  10.253009   9.018204   8.592015  10.145222
    39  H    4.411628   9.185175   8.175794   7.451866   9.227190
    40  H    5.513261  10.949618   9.929265   9.211612  10.956786
    41  H    4.303518  10.460867   9.551651   8.799751  10.005558
    42  H    4.324435  11.402030  10.277069   9.775673  10.851408
    43  H    2.179121   7.872481   6.555009   6.338627   7.455279
    44  H    3.186882  10.811935   9.758974   9.398546   9.692736
    45  H    2.173343   9.556471   8.420378   8.430383   8.023365
    46  O    3.884533   7.110456   5.658756   6.590552   5.454350
    47  H    4.473068   6.863547   5.567834   6.526802   4.953236
    48  H    4.461309   7.766717   6.242872   7.314477   6.184951
    49  Co   1.945809   7.165167   5.731855   6.179740   5.849024
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.046198   0.000000
    28  H    2.577030   4.218862   0.000000
    29  H    4.843095   4.249960   2.560071   0.000000
    30  H    8.148904   4.925970   8.419709   7.989932   0.000000
    31  H    9.523562   6.572440   9.731514   9.262308   1.767747
    32  H    8.161048   5.407405   8.140113   7.660372   1.786514
    33  H   10.194973   6.573595  10.006797   8.970944   2.536508
    34  H   10.214970   6.947176   9.787273   8.694414   3.098462
    35  H    6.718098   3.038910   6.464882   5.645010   2.541841
    36  H   10.513926   7.000214   9.541308   7.827818   4.833815
    37  H    9.472886   6.135757   8.078714   5.967082   6.016184
    38  H    9.797676   8.054071   7.903166   6.078501   8.132011
    39  H    8.624141   7.584368   6.651994   5.157296   8.382179
    40  H   10.342757   9.207307   8.262529   6.587125   9.696365
    41  H    9.318817   8.404925   6.933416   4.969960  10.081199
    42  H   10.404438   8.830296   8.130005   5.912306   9.881776
    43  H    7.290962   5.267650   5.558947   3.735799   6.309145
    44  H    9.349187   7.759645   6.998544   4.510772   9.963183
    45  H    8.045146   5.915256   6.058873   3.593720   8.660470
    46  O    6.415174   2.647834   5.889926   4.739459   5.261529
    47  H    6.005083   2.519020   5.673795   4.804646   5.865600
    48  H    7.263561   3.352510   6.847405   5.658010   5.004617
    49  Co   6.298716   3.127914   5.074849   3.329279   5.601584
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771378   0.000000
    33  H    2.495062   3.098331   0.000000
    34  H    2.493253   2.543053   1.763013   0.000000
    35  H    4.036573   2.993227   3.621830   3.956807   0.000000
    36  H    4.981795   4.547978   3.148931   2.699332   4.222356
    37  H    6.747329   5.827281   5.084778   4.870987   4.250107
    38  H    8.330997   6.904889   7.845730   6.591274   6.722487
    39  H    8.732875   7.110658   8.620303   7.416134   6.854075
    40  H    9.880187   8.383223   9.569798   8.262914   8.250055
    41  H   10.676507   9.084045  10.139522   9.172078   8.122332
    42  H   10.359319   8.930616   9.503221   8.532227   8.018027
    43  H    7.034725   5.442633   6.587616   5.785190   4.390282
    44  H   10.872285   9.444665   9.787962   9.277046   7.657587
    45  H    9.875962   8.573094   8.665645   8.590342   6.176160
    46  O    6.883503   5.974542   5.888354   6.535169   2.981555
    47  H    7.558078   6.665525   6.701710   7.412989   3.704885
    48  H    6.592671   5.908453   5.348073   6.200493   2.988347
    49  Co   6.976158   5.704349   6.084398   6.188988   3.065942
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561156   0.000000
    38  H    5.451116   4.685126   0.000000
    39  H    6.643663   5.688521   1.783061   0.000000
    40  H    7.214585   6.309874   1.768553   1.766672   0.000000
    41  H    7.760800   6.071421   3.092150   2.533991   2.487427
    42  H    6.786233   5.160930   2.536998   3.093771   2.488182
    43  H    4.819982   3.547712   2.816076   2.686459   4.052999
    44  H    7.312374   4.968936   4.695521   4.779612   4.988436
    45  H    6.719649   4.215487   5.956986   6.005166   6.768921
    46  O    5.728608   4.463638   7.743801   7.781448   9.105994
    47  H    6.704222   5.391108   8.513386   8.412754   9.788198
    48  H    5.364350   4.353644   8.089392   8.311380   9.556750
    49  Co   5.091864   3.378709   5.871576   5.849031   7.150441
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759719   0.000000
    43  H    3.783191   3.879629   0.000000
    44  H    2.945919   2.810578   4.227389   0.000000
    45  H    4.971059   4.916712   4.252024   2.558107   0.000000
    46  O    8.156852   8.126127   5.134293   6.739992   4.514098
    47  H    8.681566   8.782437   5.830206   7.192156   4.845682
    48  H    8.744931   8.541784   5.627922   7.254409   5.048512
    49  Co   6.175472   6.201220   3.241901   5.010158   3.185996
                   46         47         48         49
    46  O    0.000000
    47  H    0.979005   0.000000
    48  H    0.977809   1.628982   0.000000
    49  Co   1.994697   2.658013   2.652004   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.102665   -0.545739    2.132025
      2          6           0       -5.023769   -1.431335    0.858145
      3          6           0       -3.626231   -1.529130    0.307052
      4          6           0       -2.839962   -0.605877   -0.363566
      5          7           0       -2.801473   -2.653263    0.458461
      6          6           0       -1.575827   -2.402511   -0.083620
      7          7           0       -1.561421   -1.155392   -0.596575
      8          6           0       -0.726238    4.899106    1.751524
      9          6           0        0.611945    4.923096    0.974953
     10          6           0        0.882050    3.636957    0.238887
     11          6           0        0.038078    2.615514   -0.166848
     12          7           0        2.161332    3.223051   -0.167469
     13          6           0        2.078850    2.005112   -0.778621
     14          7           0        0.793191    1.603571   -0.797518
     15          6           0        3.885094   -1.868705    2.904718
     16          6           0        3.970817   -2.679521    1.594826
     17          6           0        2.999078   -2.218123    0.540173
     18          6           0        1.978575   -1.277096    0.553577
     19          7           0        2.988469   -2.739880   -0.763337
     20          6           0        1.999670   -2.140987   -1.488827
     21          7           0        1.365305   -1.237438   -0.711675
     22          1           0       -6.135988   -0.505450    2.492354
     23          1           0       -4.778688    0.480296    1.921008
     24          1           0       -4.478868   -0.945851    2.940153
     25          1           0       -5.681547   -1.011997    0.087777
     26          1           0       -5.409101   -2.434845    1.080703
     27          1           0       -3.097862    0.400699   -0.648339
     28          1           0       -3.080855   -3.524384    0.898345
     29          1           0       -0.757518   -3.102732   -0.090736
     30          1           0       -1.580570    4.758691    1.075294
     31          1           0       -0.871172    5.853401    2.268313
     32          1           0       -0.738173    4.103355    2.507961
     33          1           0        0.602802    5.757637    0.257451
     34          1           0        1.437500    5.122729    1.674626
     35          1           0       -1.026718    2.535477   -0.025398
     36          1           0        3.015509    3.755550   -0.036250
     37          1           0        2.920852    1.467149   -1.182454
     38          1           0        4.109635   -0.808257    2.736695
     39          1           0        2.892790   -1.949955    3.365280
     40          1           0        4.613929   -2.251463    3.625863
     41          1           0        3.788458   -3.741848    1.813504
     42          1           0        4.993096   -2.618453    1.194280
     43          1           0        1.654276   -0.650199    1.366837
     44          1           0        3.621937   -3.451594   -1.113348
     45          1           0        1.783935   -2.364728   -2.522030
     46          8           0       -1.302930    0.928954   -2.521888
     47          1           0       -2.083646    0.522920   -2.950922
     48          1           0       -1.058629    1.788576   -2.918725
     49         27           0       -0.079502   -0.080943   -1.312693
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1973225      0.1762725      0.1209041
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2188.2050262702 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13235 LenP2D=   52283.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.56D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999558   -0.005560    0.004444   -0.028851 Ang=  -3.41 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0407 S= 0.6361
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.71D-05 Max=4.14D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.97D-05 Max=1.87D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.18D-05 Max=4.94D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.05D-05 Max=5.14D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=9.61D-06 Max=5.42D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.19D-06 Max=4.56D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.34D-06 Max=2.90D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.62D-06 Max=3.98D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.48D-06 Max=2.91D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.98D-06 Max=1.54D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.47D-06 Max=9.04D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.04D-06 Max=1.00D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.78D-06 Max=7.29D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.62D-06 Max=6.78D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.11D-07 Max=6.22D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.86D-07 Max=3.90D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.49D-07 Max=1.94D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.63D-07 Max=1.25D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.17D-07 Max=6.24D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.90D-07 Max=7.79D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.44D-07 Max=9.82D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.76D-08 Max=4.60D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.11D-08 Max=3.06D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.06D-08 Max=2.27D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.64D-08 Max=2.37D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.42D-08 Max=1.22D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=9.80D-09 Max=6.32D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.30D-09 Max=3.84D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.61D-09 Max=2.46D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.43D-09 Max=1.35D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -4.19D-02 DF= -2.95D-07 DXR=  4.37D-02 DFR=  1.97D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.06D-06 Max=5.23D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.91D-06 Max=2.73D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.46D-06 Max=3.41D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.77D-06 Max=1.22D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.98D-06 Max=1.44D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.56D-06 Max=7.95D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.37D-06 Max=1.00D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.13D-07 Max=5.05D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.83D-07 Max=1.62D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.84D-07 Max=1.42D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.44D-07 Max=1.74D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.36D-07 Max=1.16D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.07D-07 Max=7.94D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.21D-07 Max=4.39D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.59D-08 Max=4.53D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.60D-08 Max=2.91D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.01D-08 Max=2.63D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.46D-08 Max=2.59D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.67D-08 Max=2.27D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.72D-08 Max=1.59D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.18D-08 Max=5.10D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.65D-09 Max=4.12D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.65D-09 Max=2.53D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.65D-09 Max=2.25D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.48D-09 Max=1.21D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.73D-09 Max=9.07D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.33D-09 Max=9.56D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=7.38D-10 Max=4.10D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=5.01D-10 Max=2.71D-08 NDo=     1
 Linear equations converged to 2.904D-09 2.904D-08 after    28 iterations.
     Minimum is close to point  2 DX=  8.45D-02 DF= -1.05D-08 DXR=  7.79D-02 DFR=  6.11D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.26D-07 Max=3.94D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.95D-07 Max=2.23D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.36D-07 Max=1.86D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.23D-07 Max=7.86D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.41D-07 Max=1.20D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.11D-07 Max=5.07D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=8.89D-08 Max=6.18D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.01D-08 Max=3.17D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.18D-08 Max=1.46D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.63D-08 Max=1.17D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.35D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.29D-08 Max=7.23D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.10D-08 Max=5.06D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=6.27D-09 Max=3.96D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=5.70D-09 Max=3.24D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.50D-09 Max=1.90D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.69D-09 Max=1.96D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.41D-09 Max=1.88D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.08D-09 Max=1.23D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.55D-09 Max=8.61D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=6.08D-10 Max=2.97D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=4.55D-10 Max=1.64D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.10D-10 Max=1.35D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.18D-10 Max=9.65D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.42D-10 Max=5.66D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=8.75D-11 Max=4.60D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.92D-11 Max=4.80D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=4.04D-11 Max=3.17D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.40D-11 Max=1.56D-09 NDo=     1
 Linear equations converged to 2.180D-10 2.180D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53774062     a.u. after   12 cycles
            Convg  =    0.9723D-07                   114 Fock formations.
              S**2 =  1.0798                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0798 S= 0.6532
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0798,   after     0.7517
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13235 LenP2D=   52283.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000316731    0.000225172   -0.000321314
      3        6          -0.000433455    0.000773970   -0.000914681
      4        6           0.000125796   -0.000892723    0.000975652
      5        7           0.000444745    0.000121873    0.000252746
      6        6           0.000769419   -0.000173345   -0.000322636
      7        7          -0.000841815   -0.000037815   -0.000270938
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000056845    0.000469269    0.000181989
     10        6           0.000312772   -0.001541858    0.000530560
     11        6           0.000414170    0.000981555   -0.000248805
     12        7          -0.000554578    0.000343262   -0.000474949
     13        6          -0.000059541   -0.000075088   -0.000959575
     14        7           0.000056015    0.000447700    0.000932997
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000016672   -0.000002818    0.000012428
     17        6          -0.000345542    0.000745173    0.000281494
     18        6           0.000281531   -0.000494247    0.000099243
     19        7           0.000050385   -0.000797190    0.000140368
     20        6           0.000004176    0.000620159   -0.000361229
     21        7          -0.000309440   -0.000410308    0.000635372
     22        1          -0.000022032   -0.000001240   -0.000038120
     23        1          -0.000004767   -0.000002910    0.000065957
     24        1          -0.000001372    0.000009132   -0.000021596
     25        1          -0.000128567   -0.000246871    0.000006601
     26        1           0.000230421    0.000075408   -0.000043537
     27        1           0.000219282   -0.000036776    0.000102867
     28        1          -0.000056747    0.000116192    0.000081525
     29        1          -0.000106988    0.000122006   -0.000083832
     30        1           0.000436180    0.000473863    0.000712606
     31        1          -0.000100917   -0.000155821   -0.000336818
     32        1          -0.000255066    0.000578404   -0.000930246
     33        1           0.000317314   -0.000239558    0.000668819
     34        1          -0.000644221   -0.000512825   -0.000542666
     35        1           0.000306096   -0.000155535    0.000215786
     36        1          -0.000044751   -0.000110496    0.000092263
     37        1           0.000124507   -0.000145763    0.000320181
     38        1          -0.000034607    0.000012553    0.000031693
     39        1          -0.000042946    0.000030813    0.000046669
     40        1          -0.000010966   -0.000021118   -0.000076324
     41        1           0.000001539   -0.000057906   -0.000109737
     42        1          -0.000002260    0.000066426   -0.000015916
     43        1          -0.000019285    0.000164194   -0.000058592
     44        1          -0.000034218   -0.000066902    0.000035975
     45        1           0.000003808    0.000021901   -0.000032620
     46        8          -0.001528859   -0.001738068   -0.001171305
     47        1           0.000762041    0.001803364    0.000497093
     48        1           0.000043241   -0.000626181    0.001171774
     49       27           0.000944222    0.000759216   -0.000301500
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001803364 RMS     0.000480454

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001928602 RMS     0.000309328
 Search for a local minimum.
 Step number  25 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25
 DE= -3.05D-04 DEPred=-8.59D-05 R= 3.54D+00
 TightC=F SS=  1.41D+00  RLast= 5.20D-01 DXNew= 4.1487D+00 1.5598D+00
 Trust test= 3.54D+00 RLast= 5.20D-01 DXMaxT set to 2.47D+00
 ITU=  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00121   0.00230   0.00230   0.00239   0.00312
     Eigenvalues ---    0.00556   0.00760   0.00779   0.00940   0.01070
     Eigenvalues ---    0.01442   0.01454   0.01479   0.01588   0.01708
     Eigenvalues ---    0.01849   0.01850   0.01867   0.01902   0.01950
     Eigenvalues ---    0.02019   0.02084   0.02164   0.02226   0.02264
     Eigenvalues ---    0.02287   0.02342   0.02700   0.02877   0.03727
     Eigenvalues ---    0.03900   0.04043   0.04091   0.04574   0.04940
     Eigenvalues ---    0.05306   0.05324   0.05337   0.05349   0.05361
     Eigenvalues ---    0.05399   0.05564   0.05569   0.05597   0.06841
     Eigenvalues ---    0.08416   0.08939   0.09427   0.09444   0.09560
     Eigenvalues ---    0.09711   0.11429   0.11777   0.12016   0.12883
     Eigenvalues ---    0.13025   0.13078   0.14079   0.14493   0.15973
     Eigenvalues ---    0.15996   0.15997   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16009   0.16013   0.16038   0.16056   0.16093
     Eigenvalues ---    0.16189   0.16294   0.16439   0.21866   0.22148
     Eigenvalues ---    0.22427   0.22763   0.22794   0.23355   0.23492
     Eigenvalues ---    0.23570   0.24098   0.24400   0.24702   0.25003
     Eigenvalues ---    0.25480   0.27407   0.27940   0.28021   0.31775
     Eigenvalues ---    0.32009   0.32179   0.33712   0.33718   0.33763
     Eigenvalues ---    0.33826   0.33843   0.34012   0.34023   0.34024
     Eigenvalues ---    0.34087   0.34102   0.34184   0.34238   0.34257
     Eigenvalues ---    0.34402   0.35256   0.36019   0.36196   0.36300
     Eigenvalues ---    0.36336   0.36366   0.36896   0.39354   0.39745
     Eigenvalues ---    0.40498   0.42736   0.43021   0.43088   0.45358
     Eigenvalues ---    0.45423   0.45471   0.45571   0.45594   0.45760
     Eigenvalues ---    0.47715   0.49453   0.49652   0.50072   0.53190
     Eigenvalues ---    0.54394   0.54829   0.550001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-7.24946788D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.27239    0.52128   -1.82515    1.21622   -0.18474
 Iteration  1 RMS(Cart)=  0.07938566 RMS(Int)=  0.00242205
 Iteration  2 RMS(Cart)=  0.00410207 RMS(Int)=  0.00029449
 New curvilinear step failed, DQL= 5.60D-05 SP=-7.68D-02.
 ITry= 1 IFail=1 DXMaxC= 3.82D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07547490 RMS(Int)=  0.00219318
 Iteration  2 RMS(Cart)=  0.00373957 RMS(Int)=  0.00029746
 New curvilinear step failed, DQL= 4.50D-05 SP=-7.99D-02.
 ITry= 2 IFail=1 DXMaxC= 3.59D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07164556 RMS(Int)=  0.00198362
 Iteration  2 RMS(Cart)=  0.00340984 RMS(Int)=  0.00030066
 New curvilinear step failed, DQL= 3.61D-05 SP=-8.07D-02.
 ITry= 3 IFail=1 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06791285 RMS(Int)=  0.00179399
 Iteration  2 RMS(Cart)=  0.00311322 RMS(Int)=  0.00030405
 New curvilinear step failed, DQL= 2.95D-05 SP=-7.75D-02.
 ITry= 4 IFail=1 DXMaxC= 3.13D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06429504 RMS(Int)=  0.00162489
 Iteration  2 RMS(Cart)=  0.00285001 RMS(Int)=  0.00030757
 New curvilinear step failed, DQL= 2.52D-05 SP=-6.81D-02.
 ITry= 5 IFail=1 DXMaxC= 2.90D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06081413 RMS(Int)=  0.00147677
 Iteration  2 RMS(Cart)=  0.00261912 RMS(Int)=  0.00031120
 New curvilinear step failed, DQL= 2.34D-05 SP=-5.17D-02.
 ITry= 6 IFail=1 DXMaxC= 2.67D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05749624 RMS(Int)=  0.00134999
 Iteration  2 RMS(Cart)=  0.00242097 RMS(Int)=  0.00031490
 New curvilinear step failed, DQL= 2.42D-05 SP=-3.09D-02.
 ITry= 7 IFail=1 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05437242 RMS(Int)=  0.00124441
 Iteration  2 RMS(Cart)=  0.00225345 RMS(Int)=  0.00031863
 New curvilinear step failed, DQL= 2.74D-05 SP=-1.24D-02.
 ITry= 8 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05147922 RMS(Int)=  0.00115940
 Iteration  2 RMS(Cart)=  0.00211452 RMS(Int)=  0.00032237
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00032237
 ITry= 9 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00420  -0.00014   0.00000   0.00000   0.00000  -5.00420
    Z1        5.81251  -0.00010   0.00000   0.00000   0.00000   5.81251
    X8       -3.86640   0.00006   0.00001   0.00000   0.00000  -3.86640
    Y8        7.95285   0.00051  -0.00001   0.00000   0.00000   7.95285
    Z8        5.10348   0.00046   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00007   0.00000   0.00000   0.00000   9.87683
   Y15        0.52826   0.00005   0.00001   0.00000   0.00000   0.52826
   Z15        4.60240   0.00010   0.00000   0.00000   0.00000   4.60240
    R1        2.93564   0.00016   0.00028  -0.00040  -0.00015   2.93549
    R2        2.06942   0.00000  -0.00003  -0.00007  -0.00008   2.06933
    R3        2.07202  -0.00001   0.00006   0.00000   0.00041   2.07243
    R4        2.07206  -0.00001  -0.00001  -0.00009  -0.00015   2.07191
    R5        2.84489  -0.00001   0.00047   0.00020   0.00054   2.84542
    R6        2.07180   0.00008   0.00015   0.00043   0.00025   2.07205
    R7        2.07444  -0.00005  -0.00013  -0.00021  -0.00017   2.07427
    R8        2.61872  -0.00128  -0.00037  -0.00196  -0.00029   2.61842
    R9        2.65022   0.00056   0.00007   0.00082   0.00002   2.65023
   R10        2.66641  -0.00025   0.00082  -0.00024   0.00101   2.66742
   R11        2.03600  -0.00019  -0.00117   0.00054  -0.00107   2.03494
   R12        2.57651   0.00007  -0.00011  -0.00021  -0.00047   2.57603
   R13        1.91824  -0.00009   0.00002  -0.00018  -0.00002   1.91822
   R14        2.54842  -0.00005   0.00026  -0.00005   0.00026   2.54868
   R15        2.03529  -0.00011   0.00009  -0.00036   0.00002   2.03531
   R16        3.71433  -0.00029  -0.00102  -0.00104  -0.00099   3.71334
   R17        2.92412  -0.00080  -0.00310  -0.00121  -0.00362   2.92050
   R18        2.07602  -0.00090  -0.00122  -0.00088  -0.00128   2.07474
   R19        2.06902  -0.00026   0.00011  -0.00069  -0.00041   2.06861
   R20        2.07488  -0.00106  -0.00071  -0.00126  -0.00055   2.07433
   R21        2.84647  -0.00024  -0.00144   0.00044  -0.00100   2.84547
   R22        2.07986  -0.00068  -0.00077  -0.00091  -0.00094   2.07892
   R23        2.07950  -0.00098  -0.00098  -0.00041  -0.00105   2.07845
   R24        2.61866  -0.00132  -0.00118  -0.00140  -0.00084   2.61781
   R25        2.65438  -0.00012   0.00073   0.00077   0.00075   2.65513
   R26        2.66710  -0.00077  -0.00108  -0.00015  -0.00063   2.66647
   R27        2.03548  -0.00011   0.00017  -0.00006   0.00016   2.03564
   R28        2.57979   0.00003   0.00036   0.00008   0.00010   2.57990
   R29        1.91823  -0.00011  -0.00001  -0.00015  -0.00004   1.91819
   R30        2.54553  -0.00023  -0.00035  -0.00036  -0.00047   2.54507
   R31        2.03657  -0.00006  -0.00024   0.00060  -0.00011   2.03646
   R32        3.71493  -0.00021  -0.00458  -0.00071  -0.00426   3.71066
   R33        2.91569  -0.00010   0.00033   0.00002   0.00022   2.91591
   R34        2.07285   0.00002  -0.00025  -0.00001  -0.00009   2.07276
   R35        2.07301   0.00004   0.00014  -0.00011   0.00001   2.07302
   R36        2.06815  -0.00005   0.00011  -0.00009   0.00011   2.06826
   R37        2.84682  -0.00015  -0.00004  -0.00022  -0.00011   2.84671
   R38        2.07837   0.00004   0.00005   0.00008   0.00006   2.07843
   R39        2.07803   0.00004  -0.00004  -0.00016  -0.00007   2.07796
   R40        2.62334  -0.00035   0.00000  -0.00027  -0.00003   2.62331
   R41        2.65335   0.00016  -0.00021   0.00009  -0.00023   2.65312
   R42        2.65810   0.00005   0.00017  -0.00015   0.00015   2.65825
   R43        2.03491   0.00002   0.00003  -0.00007   0.00002   2.03493
   R44        2.57914   0.00003   0.00022   0.00036   0.00025   2.57939
   R45        1.91817  -0.00002  -0.00003  -0.00001  -0.00003   1.91813
   R46        2.55133   0.00001  -0.00088  -0.00018  -0.00090   2.55043
   R47        2.03890   0.00002  -0.00006  -0.00001  -0.00006   2.03884
   R48        3.67705  -0.00028  -0.00547  -0.00114  -0.00570   3.67134
   R49        1.85005  -0.00193  -0.00187  -0.00174  -0.00222   1.84783
   R50        1.84779  -0.00097  -0.00118   0.00005  -0.00117   1.84663
   R51        3.76943   0.00030   0.00742  -0.00259   0.00691   3.77634
    A1        1.91635  -0.00006   0.00091  -0.00070   0.00090   1.91725
    A2        1.93975   0.00010   0.00031  -0.00010   0.00021   1.93996
    A3        1.94707  -0.00002  -0.00097   0.00000  -0.00078   1.94628
    A4        1.88358  -0.00003  -0.00073  -0.00035  -0.00100   1.88258
    A5        1.88361   0.00004   0.00028   0.00066   0.00052   1.88413
    A6        1.89147  -0.00004   0.00019   0.00052   0.00014   1.89161
    A7        1.96531   0.00003  -0.00159  -0.00098  -0.00154   1.96377
    A8        1.90465  -0.00005   0.00021  -0.00040   0.00027   1.90492
    A9        1.91459   0.00012   0.00003   0.00030  -0.00021   1.91438
   A10        1.90137   0.00016   0.00233   0.00194   0.00265   1.90403
   A11        1.91845  -0.00023  -0.00062  -0.00083  -0.00084   1.91761
   A12        1.85616  -0.00003  -0.00026   0.00004  -0.00023   1.85594
   A13        2.29240  -0.00011   0.00018  -0.00067   0.00070   2.29310
   A14        2.16335   0.00014   0.00000   0.00063  -0.00058   2.16277
   A15        1.82616  -0.00004  -0.00038   0.00015  -0.00028   1.82588
   A16        1.91195   0.00023   0.00052  -0.00030   0.00025   1.91220
   A17        2.23259  -0.00003   0.00071   0.00042   0.00090   2.23350
   A18        2.13779  -0.00019  -0.00120  -0.00001  -0.00110   2.13669
   A19        1.91593   0.00003   0.00039   0.00042   0.00051   1.91644
   A20        2.18071  -0.00008  -0.00057  -0.00049  -0.00069   2.18002
   A21        2.18650   0.00005   0.00022   0.00002   0.00020   2.18670
   A22        1.90806  -0.00051   0.00008  -0.00138   0.00004   1.90811
   A23        2.17252   0.00039   0.00023   0.00115   0.00034   2.17285
   A24        2.20260   0.00012  -0.00032   0.00023  -0.00040   2.20221
   A25        1.86258   0.00029  -0.00060   0.00116  -0.00048   1.86210
   A26        2.12992   0.00019  -0.00392  -0.00096  -0.00275   2.12717
   A27        2.28122  -0.00047   0.00389  -0.00043   0.00259   2.28382
   A28        1.94507   0.00044  -0.00245   0.00323  -0.00176   1.94331
   A29        1.91543   0.00004   0.00047   0.00042   0.00084   1.91627
   A30        1.94592  -0.00045   0.00181  -0.00382   0.00093   1.94685
   A31        1.87444  -0.00030   0.00135  -0.00055   0.00141   1.87585
   A32        1.89968  -0.00003   0.00074   0.00021   0.00047   1.90015
   A33        1.88080   0.00030  -0.00197   0.00054  -0.00188   1.87892
   A34        1.96826  -0.00029  -0.00213  -0.00015  -0.00111   1.96715
   A35        1.90895  -0.00029   0.00179   0.00021   0.00137   1.91031
   A36        1.90976   0.00036   0.00045  -0.00162  -0.00007   1.90968
   A37        1.90748   0.00042  -0.00079   0.00494  -0.00007   1.90741
   A38        1.90824  -0.00008   0.00013  -0.00311  -0.00077   1.90747
   A39        1.85790  -0.00010   0.00071  -0.00026   0.00077   1.85867
   A40        2.29595  -0.00026  -0.00112  -0.00075  -0.00026   2.29569
   A41        2.16071   0.00011   0.00093   0.00035   0.00010   2.16080
   A42        1.82635   0.00015   0.00006   0.00046   0.00009   1.82644
   A43        1.91080   0.00014   0.00058  -0.00106   0.00018   1.91098
   A44        2.23749   0.00003  -0.00075   0.00090  -0.00045   2.23704
   A45        2.13448  -0.00017   0.00007   0.00035   0.00026   2.13474
   A46        1.91492  -0.00011  -0.00080   0.00041  -0.00056   1.91436
   A47        2.18268   0.00001   0.00000   0.00060   0.00005   2.18273
   A48        2.18551   0.00009   0.00081  -0.00102   0.00053   2.18604
   A49        1.90698  -0.00047   0.00021  -0.00172   0.00010   1.90708
   A50        2.17230   0.00025   0.00030   0.00067   0.00032   2.17262
   A51        2.20388   0.00023  -0.00051   0.00103  -0.00042   2.20346
   A52        1.86570   0.00029  -0.00007   0.00191   0.00019   1.86589
   A53        2.08745  -0.00024  -0.00417  -0.00225  -0.00300   2.08445
   A54        2.32239  -0.00002   0.00371   0.00282   0.00318   2.32557
   A55        1.94618   0.00005   0.00008  -0.00020  -0.00001   1.94616
   A56        1.94740   0.00008   0.00064  -0.00052   0.00063   1.94804
   A57        1.91625  -0.00011   0.00023  -0.00053   0.00016   1.91641
   A58        1.89767  -0.00006  -0.00015   0.00027  -0.00013   1.89754
   A59        1.87834   0.00002  -0.00025   0.00086  -0.00019   1.87815
   A60        1.87534   0.00002  -0.00061   0.00019  -0.00051   1.87483
   A61        1.97965   0.00010  -0.00032   0.00013  -0.00029   1.97936
   A62        1.90665   0.00005   0.00116  -0.00154   0.00074   1.90739
   A63        1.90891  -0.00004  -0.00081   0.00112  -0.00047   1.90843
   A64        1.90507  -0.00009   0.00021  -0.00075   0.00007   1.90514
   A65        1.90461  -0.00004   0.00033   0.00033   0.00039   1.90500
   A66        1.85481   0.00001  -0.00059   0.00075  -0.00044   1.85436
   A67        2.31181   0.00027  -0.00139   0.00075  -0.00120   2.31061
   A68        2.14241  -0.00036   0.00133  -0.00089   0.00113   2.14354
   A69        1.82896   0.00008   0.00002   0.00013   0.00007   1.82903
   A70        1.90809  -0.00003  -0.00047  -0.00016  -0.00053   1.90756
   A71        2.24377   0.00007   0.00028   0.00057   0.00037   2.24414
   A72        2.13131  -0.00004   0.00028  -0.00039   0.00018   2.13149
   A73        1.91336  -0.00003   0.00025  -0.00003   0.00023   1.91358
   A74        2.18457   0.00001   0.00034  -0.00002   0.00034   2.18490
   A75        2.18526   0.00001  -0.00060   0.00005  -0.00059   2.18466
   A76        1.90509  -0.00013  -0.00043  -0.00034  -0.00047   1.90462
   A77        2.16868   0.00006   0.00066   0.00008   0.00066   2.16935
   A78        2.20937   0.00007  -0.00021   0.00026  -0.00017   2.20920
   A79        1.86926   0.00011   0.00066   0.00041   0.00073   1.86999
   A80        2.23741   0.00000  -0.00705  -0.00516  -0.00801   2.22940
   A81        2.17591  -0.00011   0.00672   0.00476   0.00751   2.18341
   A82        1.96709  -0.00022   0.00009   0.00060   0.00156   1.96865
   A83        2.14694   0.00090  -0.00197   0.00599   0.00054   2.14748
   A84        2.13872  -0.00057  -0.00219  -0.00537  -0.00195   2.13676
   A85        2.35693   0.00069   0.01268   0.01034   0.01587   2.37281
   A86        1.69349  -0.00030  -0.00604  -0.00342  -0.00752   1.68598
   A87        1.60600  -0.00031  -0.00644   0.00096  -0.00532   1.60068
   A88        1.66968  -0.00004  -0.00116   0.00038  -0.00092   1.66876
   A89        1.56810  -0.00038  -0.00472  -0.00532  -0.00624   1.56186
   A90        2.80407   0.00107   0.01932   0.00536   0.02055   2.82462
    D1        3.14053   0.00013   0.00763  -0.00483   0.00658  -3.13608
    D2        1.02692  -0.00006   0.00557  -0.00636   0.00405   1.03096
    D3       -1.00020  -0.00007   0.00575  -0.00636   0.00428  -0.99592
    D4        1.05784   0.00013   0.00776  -0.00388   0.00711   1.06495
    D5       -1.05577  -0.00006   0.00570  -0.00541   0.00457  -1.05120
    D6       -3.08289  -0.00006   0.00588  -0.00540   0.00481  -3.07808
    D7       -1.05529   0.00012   0.00797  -0.00447   0.00732  -1.04797
    D8        3.11429  -0.00007   0.00591  -0.00600   0.00479   3.11908
    D9        1.08717  -0.00008   0.00609  -0.00599   0.00502   1.09219
   D10       -1.26589   0.00012   0.04660   0.06074   0.05839  -1.20751
   D11        1.81294   0.00003   0.04200   0.06329   0.05434   1.86728
   D12        0.84958   0.00019   0.04745   0.06094   0.05956   0.90915
   D13       -2.35477   0.00010   0.04285   0.06349   0.05551  -2.29925
   D14        2.87700   0.00012   0.04813   0.06163   0.06034   2.93733
   D15       -0.32735   0.00003   0.04352   0.06418   0.05629  -0.27106
   D16        3.07485   0.00024  -0.00156   0.00564  -0.00034   3.07451
   D17       -0.02273   0.00006  -0.00215   0.00271  -0.00166  -0.02439
   D18       -0.01295   0.00031   0.00236   0.00343   0.00315  -0.00980
   D19       -3.11052   0.00013   0.00177   0.00051   0.00182  -3.10870
   D20       -3.08078  -0.00024   0.00133  -0.00547   0.00013  -3.08065
   D21        0.06998  -0.00004  -0.00168  -0.00035  -0.00182   0.06816
   D22        0.01214  -0.00031  -0.00224  -0.00353  -0.00297   0.00916
   D23       -3.12029  -0.00012  -0.00526   0.00160  -0.00492  -3.12522
   D24        0.00928  -0.00020  -0.00166  -0.00213  -0.00223   0.00705
   D25       -2.99957  -0.00017   0.00221  -0.00046   0.00187  -2.99770
   D26        3.10970  -0.00003  -0.00105   0.00061  -0.00093   3.10877
   D27        0.10085   0.00000   0.00282   0.00229   0.00317   0.10402
   D28       -0.00681   0.00020   0.00129   0.00234   0.00170  -0.00511
   D29        3.13326   0.00018  -0.00358   0.00399  -0.00272   3.13055
   D30        3.12558   0.00001   0.00431  -0.00281   0.00365   3.12923
   D31       -0.01753  -0.00001  -0.00057  -0.00116  -0.00076  -0.01830
   D32       -0.00144   0.00000   0.00021  -0.00014   0.00031  -0.00113
   D33        2.99160   0.00005  -0.00474  -0.00205  -0.00490   2.98671
   D34       -3.14148   0.00002   0.00519  -0.00182   0.00482  -3.13667
   D35       -0.14844   0.00007   0.00025  -0.00374  -0.00039  -0.14883
   D36        0.94655  -0.00013   0.00605   0.00079   0.00623   0.95277
   D37        2.78480  -0.00022   0.00269   0.00185   0.00306   2.78785
   D38       -0.65571   0.00067   0.01838   0.00667   0.01963  -0.63608
   D39       -2.02705  -0.00018   0.01142   0.00279   0.01185  -2.01520
   D40       -0.18880  -0.00028   0.00805   0.00385   0.00868  -0.18012
   D41        2.65388   0.00062   0.02375   0.00867   0.02526   2.67914
   D42       -1.07008  -0.00010   0.01860  -0.03117   0.01275  -1.05732
   D43        1.05628   0.00002   0.01744  -0.02481   0.01289   1.06916
   D44        3.08520  -0.00006   0.01956  -0.02592   0.01455   3.09974
   D45        3.13903  -0.00003   0.01817  -0.03278   0.01156  -3.13259
   D46       -1.01780   0.00009   0.01701  -0.02642   0.01170  -1.00610
   D47        1.01112   0.00001   0.01913  -0.02753   0.01336   1.02448
   D48        1.05650  -0.00014   0.01918  -0.03131   0.01277   1.06927
   D49       -3.10033  -0.00001   0.01801  -0.02496   0.01290  -3.08742
   D50       -1.07141  -0.00010   0.02013  -0.02607   0.01456  -1.05684
   D51        0.35128  -0.00035  -0.10889  -0.05101  -0.11926   0.23202
   D52       -2.76643  -0.00056  -0.10389  -0.05531  -0.11521  -2.88164
   D53       -1.77591  -0.00007  -0.10918  -0.05469  -0.12021  -1.89611
   D54        1.38957  -0.00029  -0.10418  -0.05899  -0.11616   1.27341
   D55        2.48004  -0.00013  -0.10966  -0.05541  -0.12066   2.35939
   D56       -0.63766  -0.00035  -0.10466  -0.05971  -0.11661  -0.75427
   D57       -3.11529  -0.00023   0.00515  -0.00532   0.00378  -3.11152
   D58       -0.00464  -0.00024   0.00331   0.00155   0.00354  -0.00110
   D59        0.00579  -0.00004   0.00089  -0.00163   0.00030   0.00609
   D60        3.11644  -0.00005  -0.00096   0.00524   0.00007   3.11651
   D61        3.11593   0.00018  -0.00463   0.00339  -0.00363   3.11231
   D62       -0.03804   0.00019  -0.00232   0.00249  -0.00172  -0.03976
   D63       -0.00719   0.00002  -0.00072   0.00008  -0.00049  -0.00767
   D64        3.12203   0.00003   0.00159  -0.00081   0.00142   3.12344
   D65       -0.00239   0.00005  -0.00074   0.00261  -0.00001  -0.00240
   D66        3.02344   0.00027  -0.00131   0.02157   0.00312   3.02657
   D67       -3.11522   0.00006   0.00099  -0.00380   0.00023  -3.11500
   D68       -0.08939   0.00028   0.00042   0.01516   0.00336  -0.08603
   D69        0.00600   0.00001   0.00028   0.00156   0.00051   0.00650
   D70        3.14120   0.00008   0.00158  -0.00135   0.00105  -3.14093
   D71       -3.12319   0.00000  -0.00202   0.00244  -0.00140  -3.12459
   D72        0.01201   0.00007  -0.00072  -0.00047  -0.00085   0.01116
   D73       -0.00221  -0.00004   0.00026  -0.00252  -0.00031  -0.00252
   D74       -3.00592  -0.00029   0.00207  -0.02460  -0.00341  -3.00932
   D75       -3.13727  -0.00011  -0.00107   0.00046  -0.00087  -3.13814
   D76        0.14222  -0.00035   0.00075  -0.02163  -0.00397   0.13824
   D77       -0.54988  -0.00002   0.02145   0.02766   0.02658  -0.52330
   D78       -2.39762   0.00019   0.02712   0.02825   0.03253  -2.36509
   D79        1.06805  -0.00080   0.00872   0.02415   0.01320   1.08125
   D80        2.43987   0.00029   0.01997   0.05230   0.03027   2.47013
   D81        0.59213   0.00050   0.02564   0.05289   0.03621   0.62834
   D82       -2.22539  -0.00049   0.00724   0.04879   0.01689  -2.20850
   D83       -1.06039   0.00000  -0.00014  -0.00182  -0.00061  -1.06100
   D84        3.09344   0.00001  -0.00106   0.00018  -0.00104   3.09241
   D85        1.07001  -0.00002  -0.00054  -0.00048  -0.00065   1.06935
   D86        1.06544   0.00000   0.00017  -0.00198  -0.00034   1.06510
   D87       -1.06391   0.00001  -0.00075   0.00002  -0.00077  -1.06468
   D88       -3.08735  -0.00001  -0.00023  -0.00064  -0.00038  -3.08773
   D89       -3.14056   0.00001  -0.00003  -0.00242  -0.00047  -3.14103
   D90        1.01328   0.00002  -0.00095  -0.00042  -0.00090   1.01238
   D91       -1.01016  -0.00001  -0.00043  -0.00108  -0.00051  -1.01067
   D92       -0.09931  -0.00004  -0.02354   0.00280  -0.02281  -0.12212
   D93        3.04269   0.00006  -0.02158   0.00769  -0.01983   3.02286
   D94        2.03092   0.00003  -0.02210   0.00037  -0.02201   2.00891
   D95       -1.11027   0.00013  -0.02015   0.00526  -0.01903  -1.12930
   D96       -2.23211  -0.00003  -0.02251   0.00103  -0.02228  -2.25439
   D97        0.90990   0.00007  -0.02055   0.00593  -0.01930   0.89059
   D98       -3.13768  -0.00007  -0.00208   0.00422  -0.00101  -3.13870
   D99       -0.00132   0.00005   0.00506   0.00803   0.00675   0.00542
   D100       0.00355  -0.00015  -0.00374  -0.00004  -0.00360  -0.00005
   D101       3.13992  -0.00004   0.00340   0.00378   0.00416  -3.13911
   D102       3.13480   0.00021   0.00392  -0.00266   0.00326   3.13806
   D103      -0.01030   0.00001  -0.00127  -0.00333  -0.00195  -0.01224
   D104      -0.00648   0.00028   0.00546   0.00108   0.00553  -0.00094
   D105       3.13161   0.00008   0.00027   0.00040   0.00033   3.13194
   D106       0.00059  -0.00003   0.00074  -0.00100   0.00043   0.00102
   D107      -3.10458  -0.00003  -0.00695  -0.00130  -0.00727  -3.11185
   D108      -3.13617  -0.00014  -0.00585  -0.00453  -0.00673   3.14028
   D109       0.04185  -0.00013  -0.01354  -0.00483  -0.01444   0.02741
   D110       0.00713  -0.00031  -0.00522  -0.00176  -0.00550   0.00163
   D111       3.13981  -0.00012  -0.00248  -0.00133  -0.00258   3.13723
   D112      -3.13096  -0.00011  -0.00003  -0.00109  -0.00030  -3.13125
   D113       0.00173   0.00008   0.00272  -0.00065   0.00262   0.00435
   D114      -0.00470   0.00021   0.00275   0.00168   0.00309  -0.00161
   D115       3.10208   0.00021   0.00947   0.00171   0.01014   3.11222
   D116      -3.13712   0.00001  -0.00009   0.00124   0.00009  -3.13704
   D117      -0.03034   0.00001   0.00663   0.00126   0.00713  -0.02321
   D118      -1.45503  -0.00032   0.00099   0.00737   0.00219  -1.45284
   D119       0.93222   0.00031   0.01226   0.01734   0.01643   0.94866
   D120       2.78109  -0.00002   0.01105   0.00661   0.01259   2.79368
   D121       1.72890  -0.00032  -0.00762   0.00715  -0.00660   1.72230
   D122      -2.16703   0.00031   0.00365   0.01713   0.00765  -2.15939
   D123      -0.31816  -0.00002   0.00244   0.00640   0.00380  -0.31436
   D124      -0.60883   0.00033   0.00503  -0.01836   0.00185  -0.60697
   D125      -2.96625  -0.00033  -0.00726  -0.02849  -0.01365  -2.97990
   D126       1.45145   0.00000  -0.00582  -0.01849  -0.00961   1.44183
   D127       2.81466  -0.00014   0.00503  -0.02395   0.00093   2.81559
   D128       0.45723  -0.00080  -0.00726  -0.03409  -0.01457   0.44266
   D129      -1.40825  -0.00048  -0.00581  -0.02408  -0.01054  -1.41879
         Item               Value     Threshold  Converged?
 Maximum Force            0.001929     0.000015     NO 
 RMS     Force            0.000311     0.000010     NO 
 Maximum Displacement     0.254287     0.000060     NO 
 RMS     Displacement     0.051611     0.000040     NO 
 Predicted change in Energy=-2.056015D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648111    3.075849
      2          6           0       -3.098957   -3.397359    1.745324
      3          6           0       -1.936046   -2.809789    0.990583
      4          6           0       -1.789643   -1.600638    0.329951
      5          7           0       -0.678918   -3.423085    0.888880
      6          6           0        0.178194   -2.609604    0.209276
      7          7           0       -0.467333   -1.480993   -0.149239
      8          6           0       -2.046009    4.208469    2.700645
      9          6           0       -0.951957    4.856224    1.822061
     10          6           0       -0.298883    3.872597    0.887565
     11          6           0       -0.655019    2.587975    0.510823
     12          7           0        0.906633    4.120320    0.209709
     13          6           0        1.252943    3.024954   -0.527906
     14          7           0        0.318315    2.068400   -0.368772
     15          6           0        5.226593    0.279544    2.435484
     16          6           0        5.426660   -0.376657    1.053341
     17          6           0        4.184065   -0.369153    0.201762
     18          6           0        2.871578   -0.001236    0.464642
     19          7           0        4.177662   -0.787133   -1.138533
     20          6           0        2.916662   -0.673541   -1.648507
     21          7           0        2.094316   -0.193862   -0.691871
     22          1           0       -4.231645   -3.113273    3.590234
     23          1           0       -3.638130   -1.597248    2.891651
     24          1           0       -2.519937   -2.681988    3.749646
     25          1           0       -3.993434   -3.359263    1.112294
     26          1           0       -2.911699   -4.459062    1.951643
     27          1           0       -2.521149   -0.820008    0.207045
     28          1           0       -0.447517   -4.338732    1.260944
     29          1           0        1.209128   -2.844717    0.004554
     30          1           0       -2.851287    3.783315    2.087317
     31          1           0       -2.493892    4.965038    3.352785
     32          1           0       -1.633179    3.418730    3.341584
     33          1           0       -1.391020    5.677435    1.236315
     34          1           0       -0.184832    5.308480    2.467583
     35          1           0       -1.509179    2.013659    0.828563
     36          1           0        1.433666    4.986659    0.254963
     37          1           0        2.136863    2.956544   -1.140548
     38          1           0        4.936552    1.333234    2.342172
     39          1           0        4.464335   -0.244579    3.025109
     40          1           0        6.162075    0.242561    3.002393
     41          1           0        5.764677   -1.414401    1.189420
     42          1           0        6.234449    0.142227    0.517262
     43          1           0        2.451296    0.378971    1.380280
     44          1           0        4.988812   -1.115942   -1.652547
     45          1           0        2.645395   -0.927541   -2.661393
     46          8           0       -1.561206    0.572074   -1.785616
     47          1           0       -2.146552   -0.128662   -2.135601
     48          1           0       -1.812062    1.464429   -2.094939
     49         27           0        0.205283    0.190893   -0.932607
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553395   0.000000
     3  C    2.543942   1.505734   0.000000
     4  C    3.343619   2.635487   1.385610   0.000000
     5  N    3.563987   2.567246   1.402443   2.206224   0.000000
     6  C    4.572683   3.704015   2.262859   2.214715   1.363178
     7  N    4.502389   3.766600   2.285172   1.411539   2.212279
     8  C    6.996015   7.737567   7.224427   6.279461   7.961912
     9  C    7.987669   8.528606   7.773516   6.679758   8.336206
    10  C    7.538397   7.837628   6.880785   5.699964   7.305573
    11  C    6.437734   6.581873   5.568399   4.343336   6.022984
    12  N    8.511035   8.655539   7.531070   6.325640   7.738101
    13  C    8.165407   8.084102   6.820534   5.602619   6.878704
    14  N    6.915168   6.783928   5.543169   4.288769   5.721238
    15  C    9.117407   9.127471   7.933166   7.562799   7.139783
    16  C    9.321020   9.071363   7.754580   7.355029   6.825383
    17  C    8.410278   8.037104   6.635866   6.100671   5.783358
    18  C    7.277306   6.987209   5.592659   4.929829   4.949247
    19  N    8.854723   8.251006   6.782456   6.198949   5.886001
    20  C    8.119077   7.424617   5.922595   5.188749   5.189076
    21  N    7.087543   6.570571   5.090928   4.255382   4.540647
    22  H    1.095043   2.183433   3.481388   4.345214   4.473832
    23  H    1.096685   2.201175   2.825138   3.158990   4.012693
    24  H    1.096409   2.205521   2.823063   3.660185   3.481746
    25  H    2.175418   1.096480   2.132974   2.926007   3.322651
    26  H    2.183265   1.097655   2.143744   3.472677   2.681050
    27  H    3.509540   3.056617   2.217095   1.076842   3.261093
    28  H    3.843986   2.854986   2.150926   3.188293   1.015080
    29  H    5.529035   4.679241   3.296300   3.262859   2.163622
    30  H    6.528739   7.193078   6.746074   5.762149   7.621524
    31  H    7.670032   8.536962   8.144884   7.262341   8.928917
    32  H    6.320069   7.152316   6.664337   5.855635   7.330539
    33  H    8.756220   9.248136   8.508256   7.345117   9.134948
    34  H    8.597286   9.208986   8.435318   7.408158   8.886881
    35  H    5.504373   5.713752   4.845010   3.659292   5.500105
    36  H    9.458277   9.646637   8.525298   7.334018   8.694173
    37  H    8.925938   8.724343   7.374341   6.192554   7.262704
    38  H    9.253346   9.343669   8.137816   7.609096   7.501208
    39  H    8.208481   8.293447   7.189193   6.943704   6.412443
    40  H    9.974612  10.029753   8.885032   8.588897   8.043822
    41  H    9.422459   9.099735   7.828652   7.605336   6.756112
    42  H   10.336870  10.057299   8.700312   8.213325   7.787437
    43  H    6.789055   6.723037   5.437722   4.796624   4.949276
    44  H    9.737182   9.064348   7.603217   7.079031   6.626079
    45  H    8.498965   7.649624   6.153812   5.391731   5.466556
    46  O    6.109564   5.530698   4.391445   3.041132   4.888012
    47  H    5.919343   5.162658   4.123807   2.893621   4.706873
    48  H    6.791294   6.327772   5.273022   3.908354   5.837378
    49  Co   6.083757   5.564609   4.157890   2.963674   4.142519
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348704   0.000000
     8  C    7.592109   6.556221   0.000000
     9  C    7.721199   6.654412   1.545460   0.000000
    10  C    6.535029   5.455663   2.540182   1.505760   0.000000
    11  C    5.272571   4.126428   3.058787   2.636754   1.385287
    12  N    6.769232   5.778523   3.864017   2.568188   1.405035
    13  C    5.783318   4.838005   4.765222   3.706411   2.264999
    14  N    4.715665   3.641926   4.426200   3.766338   2.283515
    15  C    6.228122   6.496236   8.270279   7.713415   6.770300
    16  C    5.765838   6.115956   8.920638   8.286178   7.132004
    17  C    4.589845   4.795300   8.124831   7.503910   6.209637
    18  C    3.758073   3.703358   6.848648   6.329054   5.023670
    19  N    4.597144   4.799596   8.856038   8.180806   6.771824
    20  C    3.833914   3.788299   8.208365   7.588766   6.118722
    21  N    3.212382   2.917739   6.930510   6.411162   4.975751
    22  H    5.579538   5.551400   7.692612   8.797481   8.460107
    23  H    4.773294   4.394824   6.023096   7.071552   6.714621
    24  H    4.451895   4.566933   6.985943   7.937178   7.489137
    25  H    4.333580   4.189601   7.974076   8.789117   8.124039
    26  H    4.000473   4.388340   8.742798   9.520081   8.796341
    27  H    3.238690   2.186778   5.632883   6.106574   5.236612
    28  H    2.118349   3.186798   8.813771   9.225862   8.221157
    29  H    1.077039   2.166546   8.222667   8.202324   6.940901
    30  H    7.319440   6.196640   1.097907   2.197486   2.821727
    31  H    8.625364   7.610679   1.094661   2.175436   3.476896
    32  H    7.030877   6.127995   1.097688   2.199864   2.829938
    33  H    8.496603   7.349561   2.175118   1.100119   2.138185
    34  H    8.241832   7.281793   2.174472   1.099871   2.138042
    35  H    4.960374   3.775464   2.934292   3.062305   2.218997
    36  H    7.699448   6.753347   4.323781   2.857273   2.154772
    37  H    6.053132   5.239873   5.815368   4.682590   3.299280
    38  H    6.537368   6.582475   7.559871   6.881608   5.997835
    39  H    5.647412   5.993877   7.894270   7.536693   6.648945
    40  H    7.193273   7.540058   9.120972   8.560872   7.706726
    41  H    5.796377   6.374512   9.742037   9.210546   8.050479
    42  H    6.659253   6.927694   9.479845   8.693026   7.532410
    43  H    3.933169   3.783819   6.052617   5.641197   4.473441
    44  H    5.370237   5.671218   9.838106   9.112212   7.700480
    45  H    4.142120   4.038107   8.782900   8.154400   6.656215
    46  O    4.138621   2.844182   5.795252   5.633867   4.430892
    47  H    4.130129   2.931588   6.496930   6.476051   5.344482
    48  H    5.086086   3.777506   5.530110   5.252328   4.121203
    49  Co   3.024469   1.965014   5.865983   5.540101   4.137892
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208508   0.000000
    13  C    2.215903   1.365223   0.000000
    14  N    1.411036   2.211591   1.346792   0.000000
    15  C    6.605039   6.194166   5.666467   5.929170   0.000000
    16  C    6.787503   6.431576   5.611703   5.839170   1.543031
    17  C    5.679513   5.558507   4.543551   4.605562   2.548958
    18  C    4.375275   4.573098   3.572528   3.390741   3.083691
    19  N    6.120991   6.049833   4.843434   4.862218   3.874488
    20  C    5.296895   5.520353   4.207443   3.988405   4.787811
    21  N    4.091935   4.564603   3.331001   2.894202   4.451474
    22  H    7.401302   9.494984   9.204217   7.951453  10.114491
    23  H    5.664220   7.780634   7.548557   6.302443   9.072693
    24  H    6.460682   8.399044   8.068535   6.898060   8.396810
    25  H    6.846637   8.987185   8.424545   7.088319  10.000033
    26  H    7.538522   9.550906   8.916440   7.643630   9.429756
    27  H    3.897316   6.013030   5.437614   4.091090   8.136489
    28  H    6.970295   8.631013   7.766300   6.655360   7.409692
    29  H    5.765891   6.974621   5.893935   5.007159   5.640075
    30  H    2.955971   4.214373   4.925363   4.361155   8.811911
    31  H    4.136259   4.707021   5.732580   5.490811   9.077510
    32  H    3.108080   4.092861   4.843316   4.404368   7.598156
    33  H    3.257730   2.959348   4.139889   4.303866   8.623691
    34  H    3.383952   2.775070   4.031705   4.335456   7.387472
    35  H    1.077212   3.264528   3.239142   2.185484   7.138626
    36  H    3.190886   1.015064   2.119866   3.185795   6.426344
    37  H    3.264578   2.165880   1.077647   2.166000   5.431461
    38  H    6.016135   5.343735   4.966714   5.405350   1.096856
    39  H    6.368107   6.295718   5.798862   5.835905   1.096996
    40  H    7.627691   7.103223   6.656148   6.989133   1.094477
    41  H    7.595526   7.429237   6.558416   6.649867   2.170635
    42  H    7.310711   6.656233   5.849606   6.284572   2.171222
    43  H    3.909584   4.213540   3.475406   3.234650   2.970794
    44  H    7.088864   6.895696   5.689336   5.796693   4.326190
    45  H    5.771875   6.061965   4.702436   4.432503   5.839331
    46  O    3.187266   4.760420   3.939275   2.789093   7.998592
    47  H    4.075334   5.733783   4.907804   3.744908   8.684741
    48  H    3.064490   4.444824   3.779561   2.807657   8.454073
    49  Co   2.927390   4.151768   3.048487   1.963599   6.046937
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506415   0.000000
    18  C    2.648764   1.388198   0.000000
    19  N    2.555934   1.403973   2.212162   0.000000
    20  C    3.699758   2.263285   2.217978   1.364953   0.000000
    21  N    3.766125   2.279553   1.406685   2.211743   1.349629
    22  H   10.354118   9.478192   8.361213   9.924143   9.192116
    23  H    9.329504   8.362444   7.128389   8.830927   8.026928
    24  H    8.702472   7.929712   6.859017   8.505445   7.920260
    25  H    9.881174   8.754503   7.669693   8.857138   7.911040
    26  H    9.327444   8.374922   7.451824   8.561034   7.826944
    27  H    8.005026   6.720357   5.460608   6.832695   5.747548
    28  H    7.088518   6.191201   5.519453   6.305840   5.763351
    29  H    4.997884   3.875249   3.325779   3.788468   3.219050
    30  H    9.321957   8.384181   7.050324   8.983386   8.190798
    31  H    9.826307   9.109208   7.860885   9.887823   9.277963
    32  H    8.335607   7.618850   6.345533   8.457340   7.896122
    33  H    9.119555   8.289338   7.142306   8.856679   8.198368
    34  H    8.112318   7.513769   6.445657   8.318168   7.895951
    35  H    7.339618   6.203523   4.835625   6.637323   5.739772
    36  H    6.733986   6.020984   5.195253   6.542784   6.153076
    37  H    5.171668   4.129540   3.444547   4.263799   3.747483
    38  H    2.196592   2.836496   3.093549   4.145742   4.902307
    39  H    2.198041   2.839958   3.025241   4.208618   4.941861
    40  H    2.173262   3.482851   4.162570   4.705894   5.744808
    41  H    1.099857   2.136901   3.300358   2.886425   4.088263
    42  H    1.099611   2.136615   3.366341   2.799239   4.045212
    43  H    3.087176   2.225103   1.076841   3.268724   3.240046
    44  H    2.839029   2.154941   3.194955   1.015032   2.118853
    45  H    4.673131   3.298024   3.268225   2.164869   1.078907
    46  O    7.601976   6.151726   5.004190   5.933023   4.649910
    47  H    8.220973   6.752616   5.653241   6.436102   5.115690
    48  H    8.105576   6.677605   5.534990   6.470010   5.208747
    49  Co   5.615058   4.175063   3.016346   4.096185   2.934507
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.177846   0.000000
    23  H    6.904496   1.771612   0.000000
    24  H    6.870893   1.772389   1.778531   0.000000
    25  H    7.094750   2.501488   2.529239   3.096049   0.000000
    26  H    7.088039   2.497676   3.098596   2.558180   1.756193
    27  H    4.743693   4.430670   3.009794   4.002124   3.071632
    28  H    5.239689   4.609444   4.511647   3.637769   3.681710
    29  H    2.880208   6.521598   5.778185   5.287544   5.344016
    30  H    6.928261   7.192154   5.496957   6.683807   7.298739
    31  H    8.001572   8.266516   6.677240   7.657362   8.749996
    32  H    6.573720   7.034268   5.420545   6.178319   7.515433
    33  H    7.094900   9.533448   7.791705   8.801775   9.404779
    34  H    6.741842   9.410790   7.732670   8.422826   9.564102
    35  H    4.491107   6.428381   4.671982   5.621696   5.926240
    36  H    5.307612  10.432098   8.719121   9.308702   9.992139
    37  H    3.182480   9.989038   8.387264   8.797319   9.085442
    38  H    4.428966  10.265716   9.078262   8.585000  10.162519
    39  H    4.408572   9.174359   8.215685   7.432764   9.213794
    40  H    5.512233  10.937852   9.972020   9.191774  10.939835
    41  H    4.301224  10.420007   9.557396   8.763354   9.950336
    42  H    4.326160  11.383346  10.302005   9.750065  10.827007
    43  H    2.179307   7.857567   6.578054   6.300517   7.455250
    44  H    3.186100  10.793188   9.762455   9.381764   9.662173
    45  H    2.172784   9.547458   8.412342   8.417848   8.014240
    46  O    3.891758   7.043635   5.558453   6.492088   5.456101
    47  H    4.480353   6.785330   5.445623   6.426120   4.939290
    48  H    4.469711   7.689664   6.129802   7.200905   6.189728
    49  Co   1.942790   7.145624   5.709135   6.132190   5.866384
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.054488   0.000000
    28  H    2.561980   4.218065   0.000000
    29  H    4.835131   4.249167   2.560286   0.000000
    30  H    8.243715   4.983472   8.510502   8.047091   0.000000
    31  H    9.536846   6.585073   9.753133   9.269050   1.767940
    32  H    8.100998   5.346094   8.118687   7.644949   1.786028
    33  H   10.274860   6.674830  10.060538   8.994726   2.538557
    34  H   10.154156   6.937346   9.725929   8.630426   3.095273
    35  H    6.717477   3.072464   6.454994   5.627788   2.552919
    36  H   10.534827   7.025683   9.566282   7.838595   4.813146
    37  H    9.488986   6.146171   8.103532   5.985531   5.998691
    38  H    9.762083   8.050622   7.894837   6.067406   8.168126
    39  H    8.562715   7.554442   6.633299   5.145954   8.403672
    40  H   10.273399   9.183757   8.228462   6.561250   9.727024
    41  H    9.226617   8.365003   6.866453   4.919628  10.102341
    42  H   10.338343   8.813774   8.079648   5.868437   9.913283
    43  H    7.245325   5.247784   5.538418   3.718570   6.340887
    44  H    9.305091   7.742426   6.959057   4.474445   9.972785
    45  H    8.039468   5.910387   6.048723   3.584090   8.657709
    46  O    6.411184   2.613442   5.885393   4.749098   5.193841
    47  H    6.003614   2.471087   5.669914   4.818486   5.799418
    48  H    7.257533   3.319726   6.841097   5.666057   4.893719
    49  Co   6.297346   3.123164   5.074969   3.331802   5.600719
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769752   0.000000
    33  H    2.490639   3.097184   0.000000
    34  H    2.496657   2.536285   1.762679   0.000000
    35  H    4.006495   2.881818   3.688290   3.911026   0.000000
    36  H    5.002268   4.625058   3.069051   2.760215   4.222331
    37  H    6.757809   5.875060   5.049622   4.892900   4.249712
    38  H    8.332038   6.964875   7.754559   6.484357   6.655933
    39  H    8.698529   7.120370   8.517936   7.263749   6.753320
    40  H    9.866627   8.424315   9.471333   8.138353   8.167647
    41  H   10.657456   9.095012  10.074738   9.067937   8.049273
    42  H   10.367432   8.978409   9.450045   8.467649   7.972636
    43  H    7.026925   5.456169   6.546591   5.694863   4.319949
    44  H   10.863817   9.452796   9.756934   9.220372   7.627200
    45  H    9.864335   8.557570   8.666631   8.555965   6.171785
    46  O    6.824310   5.864879   5.935128   6.512883   2.985767
    47  H    7.495920   6.545770   6.756583   7.389193   3.712419
    48  H    6.511287   5.779885   5.387389   6.183948   2.990026
    49  Co   6.960072   5.662825   6.111838   6.156556   3.059996
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561894   0.000000
    38  H    5.474867   4.754233   0.000000
    39  H    6.650151   5.746043   1.782942   0.000000
    40  H    7.239661   6.382163   1.768436   1.766392   0.000000
    41  H    7.784885   6.139621   3.092592   2.535572   2.488035
    42  H    6.825309   5.240126   2.536401   3.093900   2.488208
    43  H    4.851051   3.619023   2.830610   2.673314   4.052128
    44  H    7.315695   4.998089   4.686040   4.786942   4.989043
    45  H    6.704564   4.202106   5.949467   6.009267   6.768652
    46  O    5.711548   4.447193   7.735558   7.753525   9.093002
    47  H    6.685751   5.371803   8.506348   8.387503   9.775995
    48  H    5.335063   4.327965   8.077683   8.278210   9.542674
    49  Co   5.091033   3.379803   5.866347   5.830324   7.139346
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759424   0.000000
    43  H    3.772414   3.887556   0.000000
    44  H    2.961051   2.800477   4.227504   0.000000
    45  H    4.979530   4.912184   4.252031   2.558293   0.000000
    46  O    8.152637   8.140040   5.114720   6.765341   4.550970
    47  H    8.677352   8.795012   5.810277   7.219520   4.886453
    48  H    8.745379   8.562602   5.606388   7.287380   5.090316
    49  Co   6.163346   6.201236   3.229457   5.010816   3.192764
                   46         47         48         49
    46  O    0.000000
    47  H    0.977830   0.000000
    48  H    0.977193   1.628335   0.000000
    49  Co   1.998352   2.660909   2.653788   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.122553   -0.351181    2.096664
      2          6           0       -5.061049   -1.297664    0.866451
      3          6           0       -3.668096   -1.430718    0.310384
      4          6           0       -2.857914   -0.526231   -0.357018
      5          7           0       -2.873166   -2.576788    0.456866
      6          6           0       -1.642900   -2.358270   -0.088064
      7          7           0       -1.595327   -1.110065   -0.596713
      8          6           0       -0.556281    4.935550    1.717366
      9          6           0        0.824027    4.873061    1.025057
     10          6           0        1.032437    3.593970    0.258373
     11          6           0        0.147883    2.600705   -0.128937
     12          7           0        2.284755    3.153809   -0.202152
     13          6           0        2.147239    1.947216   -0.825897
     14          7           0        0.851900    1.579326   -0.801372
     15          6           0        3.811017   -1.987893    2.896415
     16          6           0        3.851984   -2.818834    1.596874
     17          6           0        2.903939   -2.320343    0.537628
     18          6           0        1.918786   -1.342362    0.548670
     19          7           0        2.878317   -2.840352   -0.766240
     20          6           0        1.919343   -2.200148   -1.496722
     21          7           0        1.315049   -1.276422   -0.720155
     22          1           0       -6.150858   -0.290655    2.468209
     23          1           0       -4.800202    0.663121    1.832087
     24          1           0       -4.488452   -0.713177    2.914580
     25          1           0       -5.724697   -0.912738    0.083080
     26          1           0       -5.449133   -2.286960    1.141283
     27          1           0       -3.087504    0.487999   -0.636690
     28          1           0       -3.174493   -3.440304    0.897242
     29          1           0       -0.842899   -3.079333   -0.096958
     30          1           0       -1.373110    4.876894    0.986101
     31          1           0       -0.660547    5.885484    2.251253
     32          1           0       -0.676831    4.126993    2.449910
     33          1           0        0.929828    5.728094    0.340960
     34          1           0        1.616881    4.977346    1.780188
     35          1           0       -0.912615    2.546052    0.052014
     36          1           0        3.156929    3.661954   -0.095122
     37          1           0        2.958781    1.393035   -1.268172
     38          1           0        4.091139   -0.943101    2.714662
     39          1           0        2.816708   -2.010425    3.359277
     40          1           0        4.519615   -2.399272    3.622042
     41          1           0        3.615065   -3.867562    1.828657
     42          1           0        4.875514   -2.816236    1.194975
     43          1           0        1.617319   -0.702012    1.360246
     44          1           0        3.485915   -3.574820   -1.115056
     45          1           0        1.701079   -2.412094   -2.531845
     46          8           0       -1.303819    1.005322   -2.475419
     47          1           0       -2.102905    0.633016   -2.898504
     48          1           0       -1.039313    1.865291   -2.856726
     49         27           0       -0.088464   -0.068403   -1.307757
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1976837      0.1769996      0.1210074
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2189.8023711343 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13242 LenP2D=   52323.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.56D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999848   -0.000705   -0.000581    0.017406 Ang=  -2.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0791 S= 0.6529
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  4 and  5.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.67D-05 Max=2.94D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.57D-05 Max=1.21D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.55D-05 Max=6.12D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.03D-05 Max=5.20D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.16D-05 Max=6.40D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.00D-06 Max=3.35D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.39D-06 Max=3.73D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.68D-06 Max=3.22D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.94D-06 Max=3.25D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.10D-06 Max=1.02D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.31D-06 Max=8.75D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.72D-06 Max=9.49D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.30D-06 Max=4.61D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.09D-06 Max=3.47D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=8.19D-07 Max=3.96D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.10D-07 Max=2.97D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.73D-07 Max=1.40D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.70D-07 Max=1.05D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.89D-07 Max=6.84D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.87D-07 Max=1.04D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.44D-07 Max=4.96D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.04D-07 Max=3.02D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.78D-08 Max=1.91D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.19D-08 Max=1.07D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.74D-08 Max=7.75D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=9.61D-09 Max=3.98D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=7.02D-09 Max=4.58D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=5.48D-09 Max=3.35D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.12D-09 Max=2.07D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=1.98D-09 Max=8.46D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
 Restarting incremental Fock formation.
     Minimum is close to point  2 DX=  3.69D-03 DF= -1.04D-09 DXR=  3.67D-03 DFR=  1.35D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.05D-07 Max=6.40D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.04D-06 Max=4.85D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.36D-07 Max=2.96D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.29D-07 Max=2.13D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.54D-07 Max=2.31D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.56D-07 Max=1.51D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.39D-07 Max=1.26D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.06D-07 Max=1.33D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.72D-07 Max=8.29D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.47D-07 Max=4.63D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.14D-07 Max=6.03D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=6.02D-08 Max=3.36D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=5.52D-08 Max=2.52D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.50D-08 Max=1.87D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.84D-08 Max=1.65D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.55D-08 Max=9.60D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.12D-08 Max=8.36D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.12D-08 Max=6.87D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=9.13D-09 Max=4.79D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=6.43D-09 Max=4.08D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.91D-09 Max=1.57D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.14D-09 Max=7.98D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.40D-09 Max=4.96D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.15D-09 Max=4.75D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.54D-10 Max=2.47D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.02D-10 Max=2.06D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=3.02D-10 Max=1.94D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=2.08D-10 Max=1.03D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=1.30D-10 Max=5.67D-09 NDo=     1
 Linear equations converged to 5.760D-10 5.760D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53801873     a.u. after    9 cycles
            Convg  =    0.1709D-06                    80 Fock formations.
              S**2 =  1.0621                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0621 S= 0.6455
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0621,   after     0.7516
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13242 LenP2D=   52323.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000331154    0.000254068   -0.000238412
      3        6          -0.000191267    0.000947837   -0.000447648
      4        6           0.000445788   -0.001210483    0.000568431
      5        7           0.000300724   -0.000118145    0.000116799
      6        6           0.000916444    0.000177459   -0.000285269
      7        7          -0.001305449   -0.000119298    0.000056206
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000117650    0.000168383   -0.000168227
     10        6           0.000636813   -0.001391471    0.000473926
     11        6          -0.000023310    0.000833706   -0.000081082
     12        7          -0.000582999    0.000238898   -0.000262752
     13        6           0.000006015   -0.000065924   -0.000855738
     14        7           0.000359153    0.000442176    0.000845317
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000086985   -0.000024714   -0.000074979
     17        6          -0.000516629    0.000380640    0.000553801
     18        6           0.000438485   -0.000084787   -0.000272417
     19        7           0.000255920   -0.000240067   -0.000176153
     20        6          -0.000097471    0.000054858   -0.000299096
     21        7          -0.000293267   -0.000007418    0.001023391
     22        1          -0.000038424   -0.000041807   -0.000077895
     23        1           0.000028716   -0.000099321    0.000072623
     24        1          -0.000007314   -0.000025892    0.000002493
     25        1          -0.000088283   -0.000216560   -0.000027006
     26        1           0.000233134    0.000038213   -0.000020703
     27        1          -0.000045756    0.000137629    0.000262991
     28        1          -0.000050420    0.000055840   -0.000022676
     29        1          -0.000176874    0.000022575   -0.000156897
     30        1          -0.000057970    0.000303516    0.000612892
     31        1          -0.000128846   -0.000083340   -0.000312403
     32        1          -0.000072341    0.000374816   -0.000705129
     33        1           0.000079449   -0.000027689    0.000464573
     34        1          -0.000291896   -0.000110793   -0.000335613
     35        1           0.000348555   -0.000093822    0.000102172
     36        1           0.000000133   -0.000115322   -0.000009926
     37        1           0.000203794   -0.000077860    0.000220624
     38        1          -0.000045474    0.000011578   -0.000020915
     39        1          -0.000047729   -0.000002604    0.000005952
     40        1          -0.000017668   -0.000053321   -0.000106534
     41        1          -0.000013908   -0.000044874   -0.000026188
     42        1          -0.000044906    0.000085517   -0.000046967
     43        1          -0.000021313    0.000058493   -0.000045890
     44        1           0.000011863   -0.000017222    0.000049722
     45        1           0.000023323   -0.000030217   -0.000028167
     46        8           0.000015015   -0.001473703   -0.000245513
     47        1           0.000283809    0.001071809   -0.000107398
     48        1           0.000001095   -0.000205365    0.000889239
     49       27          -0.000226555    0.000536558   -0.000722871
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001473703 RMS     0.000382829

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001245266 RMS     0.000240455
 Search for a local minimum.
 Step number  26 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25   26
 DE= -2.78D-04 DEPred=-2.06D-04 R= 1.35D+00
 TightC=F SS=  1.41D+00  RLast= 3.42D-01 DXNew= 4.1487D+00 1.0250D+00
 Trust test= 1.35D+00 RLast= 3.42D-01 DXMaxT set to 2.47D+00
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00072   0.00230   0.00230   0.00243   0.00312
     Eigenvalues ---    0.00551   0.00736   0.00778   0.00989   0.01038
     Eigenvalues ---    0.01416   0.01456   0.01480   0.01589   0.01712
     Eigenvalues ---    0.01842   0.01849   0.01869   0.01895   0.01981
     Eigenvalues ---    0.02019   0.02098   0.02166   0.02213   0.02267
     Eigenvalues ---    0.02296   0.02336   0.02604   0.02824   0.03710
     Eigenvalues ---    0.03877   0.04047   0.04097   0.04576   0.04929
     Eigenvalues ---    0.05302   0.05328   0.05337   0.05349   0.05365
     Eigenvalues ---    0.05411   0.05560   0.05567   0.05600   0.06021
     Eigenvalues ---    0.08511   0.08857   0.09403   0.09457   0.09549
     Eigenvalues ---    0.09886   0.11389   0.11766   0.12072   0.12868
     Eigenvalues ---    0.12967   0.13080   0.13859   0.14429   0.15958
     Eigenvalues ---    0.15995   0.15997   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16008   0.16015   0.16027   0.16058   0.16095
     Eigenvalues ---    0.16197   0.16352   0.16498   0.21855   0.22220
     Eigenvalues ---    0.22446   0.22751   0.22794   0.23367   0.23493
     Eigenvalues ---    0.23587   0.24137   0.24434   0.24681   0.25008
     Eigenvalues ---    0.25657   0.27408   0.27971   0.28021   0.31777
     Eigenvalues ---    0.31994   0.32176   0.33711   0.33718   0.33762
     Eigenvalues ---    0.33821   0.33843   0.34009   0.34020   0.34024
     Eigenvalues ---    0.34075   0.34088   0.34183   0.34239   0.34256
     Eigenvalues ---    0.34403   0.34896   0.36036   0.36194   0.36255
     Eigenvalues ---    0.36339   0.36366   0.36459   0.39363   0.39616
     Eigenvalues ---    0.40531   0.42759   0.42946   0.43033   0.45207
     Eigenvalues ---    0.45423   0.45471   0.45570   0.45584   0.45732
     Eigenvalues ---    0.47585   0.49461   0.49644   0.50100   0.51683
     Eigenvalues ---    0.54336   0.54777   0.550291000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-5.33787332D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.29010   -1.37975    0.19731   -0.13673    0.02907
 Iteration  1 RMS(Cart)=  0.09912053 RMS(Int)=  0.01054850
 Iteration  2 RMS(Cart)=  0.03328006 RMS(Int)=  0.00088523
 Iteration  3 RMS(Cart)=  0.00117768 RMS(Int)=  0.00055330
 New curvilinear step failed, DQL= 8.27D-06 SP=-1.84D-01.
 ITry= 1 IFail=1 DXMaxC= 5.70D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09708743 RMS(Int)=  0.00961730
 Iteration  2 RMS(Cart)=  0.03004164 RMS(Int)=  0.00077923
 Iteration  3 RMS(Cart)=  0.00097084 RMS(Int)=  0.00053780
 New curvilinear step failed, DQL= 6.08D-06 SP=-1.83D-01.
 ITry= 2 IFail=1 DXMaxC= 5.61D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09517193 RMS(Int)=  0.00870421
 Iteration  2 RMS(Cart)=  0.02682359 RMS(Int)=  0.00068967
 Iteration  3 RMS(Cart)=  0.00078533 RMS(Int)=  0.00052265
 New curvilinear step failed, DQL= 4.40D-06 SP=-1.80D-01.
 ITry= 3 IFail=1 DXMaxC= 5.52D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09338180 RMS(Int)=  0.00781401
 Iteration  2 RMS(Cart)=  0.02363342 RMS(Int)=  0.00061634
 Iteration  3 RMS(Cart)=  0.00062098 RMS(Int)=  0.00050782
 New curvilinear step failed, DQL= 3.13D-06 SP=-1.74D-01.
 ITry= 4 IFail=1 DXMaxC= 5.43D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09172486 RMS(Int)=  0.00695373
 Iteration  2 RMS(Cart)=  0.02048315 RMS(Int)=  0.00055846
 Iteration  3 RMS(Cart)=  0.00047751 RMS(Int)=  0.00049333
 New curvilinear step failed, DQL= 2.18D-06 SP=-1.65D-01.
 ITry= 5 IFail=1 DXMaxC= 5.33D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09020885 RMS(Int)=  0.00613399
 Iteration  2 RMS(Cart)=  0.01739295 RMS(Int)=  0.00051446
 Iteration  3 RMS(Cart)=  0.00035456 RMS(Int)=  0.00047916
 New curvilinear step failed, DQL= 1.49D-06 SP=-1.52D-01.
 ITry= 6 IFail=1 DXMaxC= 5.24D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08884133 RMS(Int)=  0.00537109
 Iteration  2 RMS(Cart)=  0.01439938 RMS(Int)=  0.00048202
 Iteration  3 RMS(Cart)=  0.00025113 RMS(Int)=  0.00046532
 New curvilinear step failed, DQL= 4.10D-06 SP=-3.31D-02.
 ITry= 7 IFail=1 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08762950 RMS(Int)=  0.00469023
 Iteration  2 RMS(Cart)=  0.01157480 RMS(Int)=  0.00045831
 Iteration  3 RMS(Cart)=  0.00016549 RMS(Int)=  0.00045179
 New curvilinear step failed, DQL= 1.87D-05 SP=-3.99D-03.
 ITry= 8 IFail=1 DXMaxC= 5.06D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08658007 RMS(Int)=  0.00412920
 Iteration  2 RMS(Cart)=  0.00907288 RMS(Int)=  0.00044042
 Iteration  3 RMS(Cart)=  0.00009590 RMS(Int)=  0.00043858
 New curvilinear step failed, DQL= 4.73D-05 SP=-8.53D-04.
 ITry= 9 IFail=1 DXMaxC= 4.97D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08569916 RMS(Int)=  0.00373911
 Iteration  2 RMS(Cart)=  0.00723074 RMS(Int)=  0.00042586
 Iteration  3 RMS(Cart)=  0.00003853 RMS(Int)=  0.00042563
 New curvilinear step failed, DQL= 1.10D-04 SP=-1.77D-04.
 ITry=10 IFail=1 DXMaxC= 4.87D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02311688 RMS(Int)=  0.03780351 XScale=  5.00231428
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02312391 RMS(Int)=  0.02839834 XScale=  2.50216964
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02316432 RMS(Int)=  0.01906825 XScale=  1.66841202
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02330551 RMS(Int)=  0.00990021 XScale=  1.25075343
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02389091 RMS(Int)=  0.00222708 XScale=  0.99795033
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00477818 RMS(Int)=  0.00802701 XScale=  1.19058863
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00481251 RMS(Int)=  0.00614957 XScale=  1.13583842
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00486443 RMS(Int)=  0.00426355 XScale=  1.08578886
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00495590 RMS(Int)=  0.00236638 XScale=  1.03986814
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00519395 RMS(Int)=  0.00070652 XScale=  0.99776233
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00103879 RMS(Int)=  0.00195728 XScale=  1.03121796
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00105047 RMS(Int)=  0.00154743 XScale=  1.02275612
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00106709 RMS(Int)=  0.00114219 XScale=  1.01451015
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00109441 RMS(Int)=  0.00076470 XScale=  1.00654910
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00115904 RMS(Int)=  0.00053686 XScale=  0.99912864
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00018831 RMS(Int)=  0.00052944 XScale=  0.99979989
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000587 RMS(Int)=  0.00052934 XScale=  0.99983883
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00000591 RMS(Int)=  0.00052926 XScale=  0.99987701
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00000597 RMS(Int)=  0.00052919 XScale=  0.99991408
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00000609 RMS(Int)=  0.00052914 XScale=  0.99994927
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00000641 RMS(Int)=  0.00052911 XScale=  0.99998012
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00000130 RMS(Int)=  0.00052911 XScale=  0.99997463
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00052911 XScale=  0.99997442
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003848 RMS(Int)=  0.00005621 XScale=  5.04724004
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003842 RMS(Int)=  0.00004271 XScale=  2.52452266
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003834 RMS(Int)=  0.00002951 XScale=  1.68363322
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003823 RMS(Int)=  0.00001724 XScale=  1.26318863
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003807 RMS(Int)=  0.00001020 XScale=  1.01086624
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000180 RMS(Int)=  0.00001018 XScale=  1.01091375
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00004   0.00000   0.00000  -0.00002  -6.39524
    Y1       -5.00420  -0.00033  -0.00001   0.00000  -0.00005  -5.00426
    Z1        5.81251  -0.00002   0.00000   0.00000   0.00000   5.81252
    X8       -3.86640   0.00008   0.00000   0.00000  -0.00001  -3.86641
    Y8        7.95285   0.00048   0.00001   0.00000   0.00006   7.95292
    Z8        5.10348   0.00018   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00004   0.00000   0.00000   0.00003   9.87686
   Y15        0.52826   0.00006   0.00000   0.00000  -0.00001   0.52825
   Z15        4.60240  -0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93549   0.00010  -0.00012  -0.00031  -0.00013   2.93536
    R2        2.06933   0.00001  -0.00008  -0.00002  -0.00010   2.06923
    R3        2.07243  -0.00011   0.00057  -0.00053   0.00003   2.07247
    R4        2.07191   0.00000  -0.00027   0.00004  -0.00023   2.07169
    R5        2.84542  -0.00004   0.00058   0.00063   0.00057   2.84599
    R6        2.07205   0.00008   0.00038   0.00039   0.00077   2.07282
    R7        2.07427   0.00000  -0.00025   0.00007  -0.00018   2.07409
    R8        2.61842  -0.00125  -0.00075  -0.00173  -0.00349   2.61493
    R9        2.65023   0.00050  -0.00003   0.00072   0.00095   2.65119
   R10        2.66742  -0.00038   0.00083  -0.00017  -0.00012   2.66730
   R11        2.03494   0.00010  -0.00124   0.00055  -0.00069   2.03425
   R12        2.57603   0.00014  -0.00013  -0.00009   0.00012   2.57616
   R13        1.91822  -0.00007   0.00005  -0.00022  -0.00018   1.91805
   R14        2.54868  -0.00009   0.00029  -0.00014   0.00012   2.54880
   R15        2.03531  -0.00014   0.00004  -0.00049  -0.00045   2.03486
   R16        3.71334  -0.00006  -0.00199   0.00120  -0.00166   3.71168
   R17        2.92050  -0.00014  -0.00468  -0.00104  -0.00526   2.91524
   R18        2.07474  -0.00042  -0.00085  -0.00136  -0.00222   2.07253
   R19        2.06861  -0.00019  -0.00055  -0.00033  -0.00088   2.06773
   R20        2.07433  -0.00071  -0.00011  -0.00180  -0.00191   2.07242
   R21        2.84547  -0.00010  -0.00167  -0.00027  -0.00236   2.84312
   R22        2.07892  -0.00030  -0.00013  -0.00147  -0.00160   2.07733
   R23        2.07845  -0.00045  -0.00055  -0.00078  -0.00133   2.07712
   R24        2.61781  -0.00112  -0.00179  -0.00142  -0.00441   2.61340
   R25        2.65513  -0.00009   0.00138   0.00041   0.00220   2.65733
   R26        2.66647  -0.00052  -0.00096  -0.00036  -0.00213   2.66435
   R27        2.03564  -0.00020   0.00007  -0.00036  -0.00029   2.03535
   R28        2.57990   0.00002   0.00041  -0.00012   0.00096   2.58086
   R29        1.91819  -0.00010   0.00001  -0.00026  -0.00025   1.91794
   R30        2.54507  -0.00012  -0.00063  -0.00032  -0.00091   2.54416
   R31        2.03646   0.00005  -0.00013   0.00053   0.00040   2.03685
   R32        3.71066  -0.00011  -0.00690  -0.00230  -0.00994   3.70072
   R33        2.91591  -0.00013   0.00033  -0.00011   0.00023   2.91613
   R34        2.07276   0.00002  -0.00012  -0.00009  -0.00021   2.07255
   R35        2.07302   0.00004   0.00006   0.00009   0.00014   2.07316
   R36        2.06826  -0.00007   0.00015  -0.00019  -0.00004   2.06822
   R37        2.84671  -0.00017  -0.00026  -0.00048  -0.00090   2.84581
   R38        2.07843   0.00003   0.00011   0.00006   0.00017   2.07860
   R39        2.07796   0.00003  -0.00010  -0.00011  -0.00021   2.07776
   R40        2.62331  -0.00039  -0.00027  -0.00059  -0.00110   2.62222
   R41        2.65312   0.00021  -0.00027   0.00014  -0.00008   2.65305
   R42        2.65825  -0.00010  -0.00034  -0.00030  -0.00084   2.65741
   R43        2.03493  -0.00001   0.00000  -0.00008  -0.00009   2.03485
   R44        2.57939   0.00008   0.00062   0.00045   0.00117   2.58055
   R45        1.91813  -0.00001  -0.00006  -0.00001  -0.00006   1.91807
   R46        2.55043   0.00022  -0.00104  -0.00006  -0.00108   2.54935
   R47        2.03884   0.00003  -0.00008   0.00000  -0.00008   2.03876
   R48        3.67134  -0.00017  -0.00799  -0.00280  -0.01097   3.66038
   R49        1.84783  -0.00090  -0.00187  -0.00212  -0.00398   1.84385
   R50        1.84663  -0.00047  -0.00137  -0.00012  -0.00149   1.84514
   R51        3.77634  -0.00061   0.00423  -0.00554  -0.00131   3.77503
    A1        1.91725  -0.00015   0.00112  -0.00098   0.00014   1.91739
    A2        1.93996   0.00010   0.00044   0.00066   0.00111   1.94106
    A3        1.94628   0.00000  -0.00115  -0.00048  -0.00163   1.94465
    A4        1.88258   0.00001  -0.00141  -0.00052  -0.00192   1.88065
    A5        1.88413   0.00006   0.00082   0.00048   0.00129   1.88542
    A6        1.89161  -0.00002   0.00016   0.00085   0.00101   1.89262
    A7        1.96377   0.00011  -0.00259   0.00055  -0.00369   1.96008
    A8        1.90492  -0.00007   0.00035  -0.00050   0.00017   1.90509
    A9        1.91438   0.00010   0.00003   0.00039   0.00104   1.91541
   A10        1.90403   0.00007   0.00388   0.00105   0.00544   1.90946
   A11        1.91761  -0.00022  -0.00116  -0.00138  -0.00204   1.91557
   A12        1.85594   0.00000  -0.00034  -0.00014  -0.00070   1.85524
   A13        2.29310  -0.00030  -0.00042  -0.00036  -0.00218   2.29092
   A14        2.16277   0.00027   0.00050   0.00081   0.00249   2.16526
   A15        1.82588   0.00002  -0.00033   0.00020   0.00004   1.82592
   A16        1.91220   0.00022   0.00040  -0.00013   0.00038   1.91258
   A17        2.23350  -0.00020   0.00126  -0.00045   0.00073   2.23423
   A18        2.13669  -0.00002  -0.00162   0.00041  -0.00129   2.13540
   A19        1.91644  -0.00009   0.00066  -0.00005   0.00038   1.91682
   A20        2.18002   0.00001  -0.00084  -0.00016  -0.00089   2.17913
   A21        2.18670   0.00007   0.00019   0.00022   0.00052   2.18722
   A22        1.90811  -0.00044  -0.00037  -0.00075  -0.00160   1.90651
   A23        2.17285   0.00030   0.00035   0.00061   0.00119   2.17404
   A24        2.20221   0.00014  -0.00001   0.00020   0.00042   2.20263
   A25        1.86210   0.00028  -0.00030   0.00063   0.00074   1.86284
   A26        2.12717   0.00051  -0.00627   0.00060  -0.00793   2.11924
   A27        2.28382  -0.00079   0.00596  -0.00173   0.00599   2.28980
   A28        1.94331   0.00067  -0.00130   0.00252   0.00122   1.94452
   A29        1.91627  -0.00003   0.00056  -0.00004   0.00052   1.91679
   A30        1.94685  -0.00045   0.00130  -0.00118   0.00012   1.94697
   A31        1.87585  -0.00041   0.00044  -0.00134  -0.00090   1.87495
   A32        1.90015  -0.00009   0.00119   0.00047   0.00167   1.90182
   A33        1.87892   0.00030  -0.00225  -0.00054  -0.00279   1.87613
   A34        1.96715  -0.00019  -0.00233   0.00039  -0.00326   1.96389
   A35        1.91031  -0.00029   0.00218  -0.00008   0.00250   1.91281
   A36        1.90968   0.00031   0.00036  -0.00107  -0.00040   1.90928
   A37        1.90741   0.00041   0.00018   0.00377   0.00436   1.91176
   A38        1.90747  -0.00012  -0.00117  -0.00195  -0.00273   1.90474
   A39        1.85867  -0.00012   0.00098  -0.00114  -0.00033   1.85834
   A40        2.29569  -0.00034  -0.00075  -0.00147  -0.00401   2.29168
   A41        2.16080   0.00017   0.00044   0.00078   0.00304   2.16385
   A42        1.82644   0.00017   0.00024   0.00069   0.00095   1.82739
   A43        1.91098   0.00004   0.00035  -0.00113  -0.00035   1.91062
   A44        2.23704   0.00011  -0.00038   0.00092   0.00031   2.23736
   A45        2.13474  -0.00014   0.00001   0.00039   0.00018   2.13492
   A46        1.91436  -0.00003  -0.00096   0.00021  -0.00096   1.91340
   A47        2.18273   0.00006   0.00031   0.00089   0.00130   2.18403
   A48        2.18604  -0.00003   0.00069  -0.00114  -0.00034   2.18570
   A49        1.90708  -0.00048  -0.00003  -0.00148  -0.00205   1.90503
   A50        2.17262   0.00020   0.00027   0.00025   0.00079   2.17342
   A51        2.20346   0.00028  -0.00024   0.00123   0.00126   2.20473
   A52        1.86589   0.00031   0.00037   0.00175   0.00242   1.86831
   A53        2.08445  -0.00026  -0.00640  -0.00296  -0.01248   2.07197
   A54        2.32557  -0.00002   0.00562   0.00339   0.01183   2.33740
   A55        1.94616   0.00000  -0.00010  -0.00040  -0.00050   1.94567
   A56        1.94804   0.00002   0.00082  -0.00026   0.00056   1.94860
   A57        1.91641  -0.00013   0.00020  -0.00062  -0.00042   1.91599
   A58        1.89754  -0.00001  -0.00010   0.00028   0.00018   1.89772
   A59        1.87815   0.00008  -0.00007   0.00095   0.00088   1.87904
   A60        1.87483   0.00006  -0.00081   0.00011  -0.00070   1.87413
   A61        1.97936   0.00000  -0.00119  -0.00060  -0.00214   1.97722
   A62        1.90739  -0.00001   0.00096  -0.00077   0.00024   1.90763
   A63        1.90843   0.00004  -0.00030   0.00058   0.00043   1.90887
   A64        1.90514  -0.00001   0.00031   0.00003   0.00045   1.90559
   A65        1.90500  -0.00005   0.00083  -0.00019   0.00075   1.90575
   A66        1.85436   0.00003  -0.00058   0.00105   0.00043   1.85479
   A67        2.31061   0.00025  -0.00251   0.00041  -0.00251   2.30810
   A68        2.14354  -0.00037   0.00238  -0.00066   0.00209   2.14563
   A69        1.82903   0.00011   0.00012   0.00027   0.00042   1.82945
   A70        1.90756   0.00006  -0.00054  -0.00004  -0.00053   1.90703
   A71        2.24414   0.00001   0.00017   0.00028   0.00039   2.24453
   A72        2.13149  -0.00007   0.00037  -0.00025   0.00005   2.13154
   A73        1.91358  -0.00010   0.00017  -0.00027  -0.00018   1.91340
   A74        2.18490   0.00001   0.00045  -0.00001   0.00047   2.18537
   A75        2.18466   0.00009  -0.00066   0.00034  -0.00030   2.18437
   A76        1.90462  -0.00012  -0.00078  -0.00025  -0.00114   1.90348
   A77        2.16935   0.00002   0.00088   0.00001   0.00094   2.17028
   A78        2.20920   0.00010  -0.00007   0.00019   0.00016   2.20937
   A79        1.86999   0.00005   0.00106   0.00028   0.00141   1.87139
   A80        2.22940   0.00019  -0.01102  -0.00561  -0.01718   2.21222
   A81        2.18341  -0.00023   0.01017   0.00530   0.01594   2.19935
   A82        1.96865  -0.00022   0.00135   0.00016   0.00178   1.97043
   A83        2.14748   0.00087  -0.00598   0.00754   0.00182   2.14930
   A84        2.13676  -0.00058  -0.00015  -0.00607  -0.00595   2.13081
   A85        2.37281   0.00056   0.02898   0.00972   0.03612   2.40892
   A86        1.68598  -0.00009  -0.01077  -0.00303  -0.01334   1.67263
   A87        1.60068  -0.00023  -0.01041  -0.00013  -0.00965   1.59103
   A88        1.66876  -0.00025  -0.00420  -0.00220  -0.00552   1.66324
   A89        1.56186  -0.00005  -0.00672  -0.00392  -0.01037   1.55149
   A90        2.82462   0.00062   0.03175   0.00857   0.04026   2.86488
    D1       -3.13608   0.00007   0.00804  -0.00655   0.00142  -3.13466
    D2        1.03096  -0.00005   0.00458  -0.00790  -0.00315   1.02781
    D3       -0.99592  -0.00006   0.00477  -0.00767  -0.00299  -0.99891
    D4        1.06495   0.00009   0.00878  -0.00570   0.00302   1.06797
    D5       -1.05120  -0.00003   0.00533  -0.00704  -0.00155  -1.05275
    D6       -3.07808  -0.00005   0.00552  -0.00681  -0.00139  -3.07947
    D7       -1.04797   0.00005   0.00906  -0.00691   0.00208  -1.04588
    D8        3.11908  -0.00007   0.00561  -0.00826  -0.00248   3.11659
    D9        1.09219  -0.00009   0.00580  -0.00803  -0.00232   1.08987
   D10       -1.20751   0.00012   0.09066   0.05595   0.14706  -1.06045
   D11        1.86728   0.00014   0.08463   0.07088   0.15562   2.02290
   D12        0.90915   0.00016   0.09211   0.05641   0.14862   1.05776
   D13       -2.29925   0.00018   0.08608   0.07134   0.15718  -2.14208
   D14        2.93733   0.00007   0.09327   0.05607   0.14974   3.08707
   D15       -0.27106   0.00009   0.08723   0.07099   0.15830  -0.11276
   D16        3.07451   0.00019  -0.00007   0.00555   0.00461   3.07911
   D17       -0.02439   0.00017  -0.00102   0.01015   0.00902  -0.01537
   D18       -0.00980   0.00017   0.00507  -0.00727  -0.00282  -0.01262
   D19       -3.10870   0.00014   0.00412  -0.00267   0.00160  -3.10711
   D20       -3.08065  -0.00016  -0.00068  -0.00105  -0.00103  -3.08168
   D21        0.06816  -0.00001  -0.00219  -0.00320  -0.00509   0.06307
   D22        0.00916  -0.00015  -0.00537   0.01049   0.00552   0.01468
   D23       -3.12522  -0.00001  -0.00688   0.00834   0.00146  -3.12376
   D24        0.00705  -0.00012  -0.00301   0.00157  -0.00083   0.00623
   D25       -2.99770  -0.00004   0.00046   0.00509   0.00639  -2.99131
   D26        3.10877  -0.00010  -0.00204  -0.00275  -0.00488   3.10389
   D27        0.10402  -0.00002   0.00143   0.00077   0.00233   0.10635
   D28       -0.00511   0.00009   0.00371  -0.00998  -0.00628  -0.01140
   D29        3.13055   0.00018  -0.00333  -0.00014  -0.00398   3.12656
   D30        3.12923  -0.00006   0.00522  -0.00782  -0.00221   3.12702
   D31       -0.01830   0.00003  -0.00182   0.00201   0.00009  -0.01820
   D32       -0.00113   0.00002  -0.00044   0.00512   0.00432   0.00319
   D33        2.98671   0.00009  -0.00567   0.00145  -0.00546   2.98125
   D34       -3.13667  -0.00007   0.00675  -0.00492   0.00197  -3.13470
   D35       -0.14883  -0.00001   0.00153  -0.00859  -0.00781  -0.15664
   D36        0.95277  -0.00008  -0.00084  -0.00836  -0.00989   0.94288
   D37        2.78785  -0.00032  -0.00716  -0.01111  -0.01911   2.76875
   D38       -0.63608   0.00021   0.01772  -0.00305   0.01453  -0.62155
   D39       -2.01520  -0.00011   0.00444  -0.00418   0.00022  -2.01498
   D40       -0.18012  -0.00036  -0.00188  -0.00692  -0.00899  -0.18911
   D41        2.67914   0.00017   0.02300   0.00114   0.02465   2.70378
   D42       -1.05732  -0.00020   0.01182  -0.02617  -0.01436  -1.07169
   D43        1.06916  -0.00001   0.01202  -0.02114  -0.00922   1.05994
   D44        3.09974  -0.00014   0.01464  -0.02317  -0.00842   3.09132
   D45       -3.13259  -0.00008   0.01173  -0.02605  -0.01434   3.13625
   D46       -1.00610   0.00010   0.01193  -0.02103  -0.00920  -1.01530
   D47        1.02448  -0.00002   0.01455  -0.02306  -0.00840   1.01608
   D48        1.06927  -0.00015   0.01335  -0.02460  -0.01127   1.05800
   D49       -3.08742   0.00003   0.01355  -0.01958  -0.00613  -3.09355
   D50       -1.05684  -0.00009   0.01617  -0.02161  -0.00533  -1.06217
   D51        0.23202  -0.00022  -0.20031  -0.06350  -0.26380  -0.03178
   D52       -2.88164  -0.00044  -0.19948  -0.06346  -0.26281   3.13873
   D53       -1.89611   0.00000  -0.20164  -0.06634  -0.26789  -2.16401
   D54        1.27341  -0.00023  -0.20082  -0.06630  -0.26691   1.00650
   D55        2.35939  -0.00003  -0.20226  -0.06599  -0.26841   2.09098
   D56       -0.75427  -0.00025  -0.20143  -0.06595  -0.26743  -1.02170
   D57       -3.11152  -0.00022   0.00287  -0.00416  -0.00098  -3.11250
   D58       -0.00110  -0.00021   0.00205   0.00258   0.00465   0.00355
   D59        0.00609  -0.00003   0.00216  -0.00419  -0.00178   0.00431
   D60        3.11651  -0.00002   0.00134   0.00255   0.00385   3.12036
   D61        3.11231   0.00016  -0.00337   0.00459   0.00090   3.11321
   D62       -0.03976   0.00016   0.00043   0.00066   0.00094  -0.03882
   D63       -0.00767   0.00000  -0.00273   0.00466   0.00174  -0.00593
   D64        3.12344  -0.00001   0.00107   0.00072   0.00179   3.12523
   D65       -0.00240   0.00005  -0.00085   0.00227   0.00120  -0.00120
   D66        3.02657   0.00025  -0.00238   0.01939   0.01666   3.04323
   D67       -3.11500   0.00003  -0.00007  -0.00401  -0.00404  -3.11904
   D68       -0.08603   0.00023  -0.00161   0.01311   0.01142  -0.07461
   D69        0.00650   0.00003   0.00231  -0.00344  -0.00108   0.00543
   D70       -3.14093   0.00006   0.00292  -0.00260   0.00053  -3.14041
   D71       -3.12459   0.00004  -0.00148   0.00049  -0.00113  -3.12572
   D72        0.01116   0.00006  -0.00087   0.00133   0.00047   0.01163
   D73       -0.00252  -0.00005  -0.00091   0.00073  -0.00007  -0.00259
   D74       -3.00932  -0.00027   0.00226  -0.01914  -0.01646  -3.02578
   D75       -3.13814  -0.00008  -0.00153  -0.00013  -0.00171  -3.13985
   D76        0.13824  -0.00030   0.00163  -0.01999  -0.01810   0.12014
   D77       -0.52330  -0.00011   0.04287   0.01747   0.06075  -0.46255
   D78       -2.36509   0.00008   0.05219   0.02062   0.07319  -2.29190
   D79        1.08125  -0.00048   0.02226   0.01347   0.03579   1.11705
   D80        2.47013   0.00016   0.04001   0.03967   0.07978   2.54992
   D81        0.62834   0.00036   0.04933   0.04282   0.09223   0.72056
   D82       -2.20850  -0.00021   0.01940   0.03567   0.05483  -2.15367
   D83       -1.06100   0.00001  -0.00028  -0.00104  -0.00134  -1.06235
   D84        3.09241   0.00003  -0.00057  -0.00011  -0.00063   3.09177
   D85        1.06935  -0.00003  -0.00024  -0.00127  -0.00152   1.06783
   D86        1.06510   0.00000   0.00011  -0.00114  -0.00106   1.06404
   D87       -1.06468   0.00002  -0.00018  -0.00021  -0.00035  -1.06503
   D88       -3.08773  -0.00003   0.00015  -0.00137  -0.00124  -3.08897
   D89       -3.14103   0.00000  -0.00026  -0.00157  -0.00185   3.14030
   D90        1.01238   0.00002  -0.00055  -0.00064  -0.00115   1.01123
   D91       -1.01067  -0.00003  -0.00022  -0.00180  -0.00203  -1.01271
   D92       -0.12212   0.00006  -0.04149  -0.00011  -0.04152  -0.16364
   D93        3.02286   0.00007  -0.03617  -0.00522  -0.04127   2.98159
   D94        2.00891   0.00004  -0.04084  -0.00148  -0.04234   1.96657
   D95       -1.12930   0.00005  -0.03552  -0.00659  -0.04209  -1.17139
   D96       -2.25439   0.00004  -0.04091  -0.00031  -0.04116  -2.29555
   D97        0.89059   0.00005  -0.03558  -0.00541  -0.04092   0.84968
   D98       -3.13870   0.00001  -0.00049   0.00201   0.00163  -3.13707
   D99        0.00542   0.00004   0.00857   0.00506   0.01366   0.01909
   D100      -0.00005   0.00000  -0.00512   0.00644   0.00142   0.00137
   D101      -3.13911   0.00002   0.00394   0.00949   0.01345  -3.12566
   D102       3.13806   0.00002   0.00399  -0.00748  -0.00361   3.13445
   D103      -0.01224   0.00000  -0.00340  -0.00089  -0.00431  -0.01656
   D104      -0.00094   0.00003   0.00806  -0.01138  -0.00341  -0.00436
   D105       3.13194   0.00002   0.00067  -0.00479  -0.00412   3.12782
   D106       0.00102  -0.00002   0.00042   0.00071   0.00107   0.00209
   D107      -3.11185   0.00002  -0.00783   0.00162  -0.00623  -3.11808
   D108       3.14028  -0.00005  -0.00793  -0.00211  -0.01004   3.13024
   D109       0.02741   0.00000  -0.01618  -0.00120  -0.01733   0.01008
   D110       0.00163  -0.00005  -0.00813   0.01231   0.00422   0.00585
   D111       3.13723  -0.00001  -0.00383   0.00318  -0.00055   3.13668
   D112      -3.13125  -0.00003  -0.00075   0.00572   0.00492  -3.12633
   D113       0.00435   0.00001   0.00355  -0.00341   0.00015   0.00450
   D114      -0.00161   0.00004   0.00471  -0.00793  -0.00322  -0.00483
   D115       3.11222   0.00001   0.01212  -0.00903   0.00332   3.11554
   D116      -3.13704   0.00000   0.00027   0.00146   0.00168  -3.13536
   D117      -0.02321  -0.00003   0.00769   0.00035   0.00822  -0.01499
   D118      -1.45284  -0.00028  -0.00533  -0.00851  -0.01257  -1.46541
   D119       0.94866   0.00021   0.02077   0.00019   0.01995   0.96861
   D120       2.79368  -0.00016   0.01566  -0.01177   0.00406   2.79775
   D121       1.72230  -0.00023  -0.01468  -0.00732  -0.02081   1.70149
   D122      -2.15939   0.00026   0.01142   0.00137   0.01171  -2.14768
   D123      -0.31436  -0.00011   0.00631  -0.01058  -0.00418  -0.31854
   D124      -0.60697   0.00008   0.00252  -0.02139  -0.02000  -0.62697
   D125      -2.97990  -0.00046  -0.02593  -0.03098  -0.05584  -3.03574
   D126       1.44183  -0.00004  -0.01966  -0.01890  -0.03856   1.40328
   D127       2.81559  -0.00018   0.02012  -0.02879  -0.00977   2.80582
   D128       0.44266  -0.00073  -0.00834  -0.03839  -0.04561   0.39705
   D129      -1.41879  -0.00031  -0.00207  -0.02630  -0.02833  -1.44712
         Item               Value     Threshold  Converged?
 Maximum Force            0.001254     0.000015     NO 
 RMS     Force            0.000241     0.000010     NO 
 Maximum Displacement     0.570130     0.000060     NO 
 RMS     Displacement     0.116110     0.000040     NO 
 Predicted change in Energy=-3.008102D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384215   -2.648139    3.075851
      2          6           0       -3.007663   -3.493128    1.828046
      3          6           0       -1.868260   -2.888319    1.050801
      4          6           0       -1.745220   -1.665870    0.414189
      5          7           0       -0.616531   -3.500373    0.887010
      6          6           0        0.218117   -2.669490    0.200405
      7          7           0       -0.440963   -1.534149   -0.109095
      8          6           0       -2.046016    4.208502    2.700644
      9          6           0       -0.811806    4.789597    1.980290
     10          6           0       -0.216464    3.826681    0.989371
     11          6           0       -0.564670    2.531216    0.653098
     12          7           0        0.911145    4.109894    0.198370
     13          6           0        1.219397    3.021874   -0.567408
     14          7           0        0.334595    2.039071   -0.314870
     15          6           0        5.226608    0.279539    2.435483
     16          6           0        5.413093   -0.419309    1.072344
     17          6           0        4.170802   -0.405280    0.221246
     18          6           0        2.859938   -0.038035    0.490027
     19          7           0        4.161149   -0.813465   -1.122004
     20          6           0        2.897652   -0.698917   -1.627214
     21          7           0        2.080017   -0.223226   -0.665370
     22          1           0       -4.209469   -3.126350    3.613687
     23          1           0       -3.710728   -1.641114    2.789408
     24          1           0       -2.537960   -2.554935    3.766512
     25          1           0       -3.885492   -3.583947    1.176641
     26          1           0       -2.746038   -4.513483    2.136377
     27          1           0       -2.478316   -0.881270    0.338171
     28          1           0       -0.373952   -4.425120    1.227887
     29          1           0        1.241460   -2.897817   -0.044823
     30          1           0       -2.849951    3.974797    1.992198
     31          1           0       -2.439090    4.940666    3.412468
     32          1           0       -1.793715    3.302634    3.264960
     33          1           0       -1.089321    5.720998    1.466598
     34          1           0       -0.048544    5.059211    2.723866
     35          1           0       -1.367358    1.932945    1.050368
     36          1           0        1.412868    4.992113    0.191079
     37          1           0        2.042437    2.977009   -1.261936
     38          1           0        4.962421    1.336792    2.311920
     39          1           0        4.451080   -0.209283    3.038123
     40          1           0        6.159966    0.234921    3.005290
     41          1           0        5.726263   -1.460708    1.237550
     42          1           0        6.232980    0.065511    0.523128
     43          1           0        2.444301    0.346452    1.405944
     44          1           0        4.971243   -1.136151   -1.641468
     45          1           0        2.622756   -0.945361   -2.640944
     46          8           0       -1.620564    0.559036   -1.603877
     47          1           0       -2.213300   -0.129912   -1.958908
     48          1           0       -1.891595    1.461711   -1.858991
     49         27           0        0.192718    0.164713   -0.864176
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553323   0.000000
     3  C    2.540990   1.506035   0.000000
     4  C    3.276523   2.632798   1.383762   0.000000
     5  N    3.630069   2.569652   1.402947   2.205198   0.000000
     6  C    4.609278   3.705840   2.263631   2.215322   1.363243
     7  N    4.477453   3.765377   2.283925   1.411476   2.211128
     8  C    6.996076   7.810333   7.288241   6.310833   8.047326
     9  C    7.945908   8.570209   7.805795   6.707979   8.364030
    10  C    7.504088   7.878691   6.915449   5.730275   7.338682
    11  C    6.375365   6.606166   5.588280   4.366499   6.036346
    12  N    8.508880   8.707402   7.578042   6.360999   7.792573
    13  C    8.161839   8.127206   6.861677   5.632711   6.930055
    14  N    6.877243   6.809405   5.567477   4.310887   5.747573
    15  C    9.117436   9.077731   7.892389   7.515094   7.129360
    16  C    9.293780   8.996031   7.688600   7.295789   6.773749
    17  C    8.381973   7.977905   6.582091   6.051912   5.739461
    18  C    7.244900   6.939503   5.549274   4.884985   4.922522
    19  N    8.827261   8.202149   6.736458   6.162117   5.837965
    20  C    8.085798   7.390478   5.888901   5.163195   5.149656
    21  N    7.052288   6.541702   5.063285   4.228370   4.518954
    22  H    1.094988   2.183433   3.479412   4.294452   4.525911
    23  H    1.096704   2.201925   2.823644   3.083099   4.080443
    24  H    1.096289   2.204195   2.816865   3.557660   3.588492
    25  H    2.175779   1.096887   2.137512   2.973401   3.282830
    26  H    2.183893   1.097561   2.142458   3.475121   2.668728
    27  H    3.381917   3.053152   2.215458   1.076478   3.259933
    28  H    3.954025   2.857487   2.150830   3.186839   1.014987
    29  H    5.585501   4.681568   3.297096   3.263226   2.164144
    30  H    6.732238   7.471393   6.996593   5.960509   7.879579
    31  H    7.654837   8.600148   8.197336   7.288172   8.997266
    32  H    6.162560   7.051295   6.575405   5.728462   7.302144
    33  H    8.826024   9.418641   8.654477   7.490233   9.251656
    34  H    8.405584   9.094030   8.323085   7.310269   8.772863
    35  H    5.399687   5.721682   4.847215   3.674095   5.487383
    36  H    9.471397   9.706702   8.579402   7.372384   8.759287
    37  H    8.939084   8.770072   7.419189   6.221902   7.324244
    38  H    9.280604   9.331908   8.130202   7.590113   7.520190
    39  H    8.206175   8.238979   7.145680   6.884826   6.413989
    40  H    9.970377   9.966427   8.833293   8.533393   8.022497
    41  H    9.369640   8.986706   7.729795   7.519513   6.671893
    42  H   10.313619   9.987803   8.639077   8.164633   7.730702
    43  H    6.762231   6.681650   5.402597   4.752379   4.943283
    44  H    9.713541   9.014200   7.556269   7.043948   6.573124
    45  H    8.465512   7.626572   6.129705   5.378864   5.428400
    46  O    5.941068   5.488367   4.358088   3.006382   4.867381
    47  H    5.749896   5.126719   4.097098   2.865284   4.691367
    48  H    6.593288   6.276168   5.233565   3.869178   5.812796
    49  Co   6.019169   5.556104   4.151599   2.956494   4.141786
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348769   0.000000
     8  C    7.660566   6.591576   0.000000
     9  C    7.737358   6.670293   1.542678   0.000000
    10  C    6.558321   5.476817   2.534069   1.504513   0.000000
    11  C    5.278734   4.138047   3.033169   2.631121   1.382952
    12  N    6.814716   5.811880   3.875036   2.570174   1.406199
    13  C    5.829556   4.870748   4.769819   3.706939   2.265606
    14  N    4.738103   3.662203   4.412150   3.761301   2.280408
    15  C    6.227144   6.471916   8.270315   7.550514   6.655861
    16  C    5.728121   6.075248   8.927839   8.167401   7.051754
    17  C    4.555305   4.759396   8.129159   7.409951   6.143909
    18  C    3.740007   3.673316   6.854800   6.245687   4.964838
    19  N    4.554239   4.767054   8.852214   8.108564   6.719550
    20  C    3.795162   3.761468   8.200791   7.543073   6.084839
    21  N    3.193814   2.895393   6.927800   6.363219   4.941026
    22  H    5.609166   5.531352   7.701574   8.767800   8.436574
    23  H    4.816256   4.370827   6.082529   7.100173   6.734003
    24  H    4.508459   4.523243   6.864558   7.753215   7.336680
    25  H    4.316118   4.209462   8.150370   8.955983   8.271291
    26  H    3.991805   4.385425   8.768207   9.503311   8.790490
    27  H    3.238435   2.185659   5.627961   6.134537   5.263539
    28  H    2.118608   3.185864   8.916515   9.255746   8.256750
    29  H    1.076802   2.166627   8.297281   8.210562   6.958016
    30  H    7.534595   6.369234   1.096735   2.195011   2.821853
    31  H    8.677129   7.636566   1.094195   2.173018   3.471661
    32  H    7.007513   6.050508   1.096679   2.196721   2.817917
    33  H    8.585624   7.452538   2.173886   1.099273   2.139640
    34  H    8.134604   7.186936   2.171207   1.099167   2.134432
    35  H    4.941516   3.771379   2.891738   3.055135   2.216871
    36  H    7.754204   6.791089   4.344633   2.862073   2.156437
    37  H    6.111426   5.277012   5.825295   4.684464   3.300448
    38  H    6.558751   6.580287   7.583931   6.735988   5.896569
    39  H    5.658909   5.965932   7.864030   7.335243   6.501720
    40  H    7.183910   7.510078   9.122516   8.390549   7.591017
    41  H    5.733803   6.312965   9.730823   9.075480   7.958271
    42  H    6.615358   6.892034   9.510401   8.606354   7.480582
    43  H    3.937655   3.762546   6.062559   5.538379   4.400591
    44  H    5.323141   5.639019   9.831641   9.037437   7.646130
    45  H    4.102215   4.017872   8.768825   8.126608   6.634210
    46  O    4.130322   2.829709   5.659374   5.603390   4.401583
    47  H    4.126000   2.921449   6.368772   6.456240   5.323001
    48  H    5.075315   3.760538   5.325315   5.194309   4.063535
    49  Co   3.027654   1.964136   5.837131   5.521739   4.124691
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208401   0.000000
    13  C    2.216591   1.365732   0.000000
    14  N    1.409911   2.210008   1.346310   0.000000
    15  C    6.464197   6.188660   5.709246   5.881511   0.000000
    16  C    6.679448   6.445545   5.667240   5.810261   1.543151
    17  C    5.588758   5.568903   4.591095   4.580257   2.546871
    18  C    4.284342   4.592186   3.629405   3.367429   3.080061
    19  N    6.055679   6.045278   4.865317   4.840552   3.871121
    20  C    5.255593   5.513949   4.217110   3.973422   4.784027
    21  N    4.039763   4.570366   3.358711   2.878773   4.446245
    22  H    7.352394   9.499912   9.206237   7.922352  10.100881
    23  H    5.645338   7.819801   7.570852   6.288477   9.148231
    24  H    6.281413   8.309507   8.000087   6.783372   8.372239
    25  H    6.978336   9.119207   8.528685   7.186937   9.977052
    26  H    7.522384   9.565223   8.934021   7.644271   9.307287
    27  H    3.925084   6.034875   5.452310   4.106985   8.069203
    28  H    6.982648   8.692402   7.824293   6.683405   7.413391
    29  H    5.763993   7.019706   5.942754   5.026748   5.668237
    30  H    3.016558   4.169163   4.900943   4.383028   8.892819
    31  H    4.114975   4.716427   5.736349   5.477740   9.024607
    32  H    2.987885   4.167963   4.883105   4.352181   7.688437
    33  H    3.333429   2.864598   4.092998   4.331022   8.392805
    34  H    3.308357   2.863623   4.073193   4.301390   7.124300
    35  H    1.077060   3.264443   3.239485   2.184441   6.937772
    36  H    3.190632   1.014933   2.120042   3.184198   6.464543
    37  H    3.265439   2.166966   1.077857   2.166422   5.575500
    38  H    5.892969   5.345093   5.014006   5.367494   1.096744
    39  H    6.193257   6.265032   5.820997   5.765683   1.097070
    40  H    7.485087   7.102418   6.703768   6.943585   1.094454
    41  H    7.473479   7.436186   6.607818   6.612756   2.170981
    42  H    7.232195   6.692117   5.921602   6.275996   2.171566
    43  H    3.793927   4.239375   3.542936   3.205779   2.967433
    44  H    7.025735   6.884067   5.702553   5.774114   4.323299
    45  H    5.752998   6.045405   4.691260   4.421892   5.835284
    46  O    3.177789   4.718711   3.899386   2.770323   7.954766
    47  H    4.077028   5.691394   4.863480   3.728152   8.650465
    48  H    3.035649   4.370465   3.712218   2.770122   8.396955
    49  Co   2.911373   4.148445   3.050493   1.958337   6.020048
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505939   0.000000
    18  C    2.646331   1.387616   0.000000
    19  N    2.556929   1.403933   2.212033   0.000000
    20  C    3.700437   2.263612   2.218310   1.365571   0.000000
    21  N    3.763973   2.278292   1.406242   2.210884   1.349056
    22  H   10.314078   9.441496   8.322948   9.891585   9.158092
    23  H    9.364039   8.381006   7.143575   8.828963   8.004059
    24  H    8.662487   7.886534   6.797605   8.473981   7.879273
    25  H    9.822906   8.713242   7.651519   8.815201   7.886446
    26  H    9.190530   8.269688   7.359828   8.486248   7.782465
    27  H    7.938939   6.667159   5.406575   6.798471   5.726868
    28  H    7.039929   6.150385   5.499909   6.255652   5.721851
    29  H    4.979316   3.855461   3.329248   3.745587   3.175231
    30  H    9.403840   8.462407   7.138779   9.043298   8.244919
    31  H    9.790929   9.080403   7.836314   9.860761   9.256571
    32  H    8.402292   7.654299   6.365281   8.464522   7.871131
    33  H    8.952106   8.170133   7.051013   8.773113   8.165962
    34  H    7.910195   7.343477   6.279428   8.185387   7.795384
    35  H    7.176914   6.068439   4.697741   6.544185   5.682116
    36  H    6.786894   6.061268   5.242687   6.556064   6.156184
    37  H    5.324017   4.262586   3.581643   4.344677   3.791735
    38  H    2.196258   2.834148   3.103205   4.130070   4.891233
    39  H    2.198606   2.837564   3.008962   4.213758   4.941483
    40  H    2.173043   3.481025   4.158274   4.704141   5.742373
    41  H    1.099946   2.136881   3.286124   2.904479   4.097345
    42  H    1.099502   2.136669   3.374794   2.787749   4.041378
    43  H    3.084057   2.224729   1.076795   3.268562   3.240119
    44  H    2.841455   2.155128   3.194799   1.014997   2.119235
    45  H    4.674529   3.298525   3.268406   2.165925   1.078866
    46  O    7.588916   6.148244   4.981548   5.961893   4.690124
    47  H    8.211827   6.751715   5.634134   6.465389   5.153214
    48  H    8.092554   6.675755   5.508556   6.508094   5.259175
    49  Co   5.598527   4.162714   2.998172   4.095333   2.940196
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.142242   0.000000
    23  H    6.890474   1.770340   0.000000
    24  H    6.812059   1.773081   1.779097   0.000000
    25  H    7.090468   2.500710   2.531040   3.095503   0.000000
    26  H    7.038955   2.499643   3.099610   2.556668   1.755985
    27  H    4.713652   4.332007   2.846887   3.815525   3.160322
    28  H    5.221331   4.700004   4.617695   3.824283   3.611248
    29  H    2.870835   6.568833   5.842631   5.378463   5.314921
    30  H    6.999332   7.409710   5.737154   6.773694   7.672815
    31  H    7.982285   8.261445   6.732391   7.504609   8.930847
    32  H    6.548663   6.876722   5.323695   5.925923   7.494104
    33  H    7.065677   9.623975   7.926052   8.710868   9.720322
    34  H    6.627355   9.225426   7.636114   8.078336   9.582289
    35  H    4.413301   6.343869   4.614059   5.374832   6.065727
    36  H    5.327134  10.451525   8.775093   9.238544  10.128808
    37  H    3.255581  10.005449   8.416612   8.767424   9.172412
    38  H    4.427885  10.282889   9.182561   8.574211  10.187644
    39  H    4.397499   9.156729   8.290182   7.408058   9.184330
    40  H    5.507235  10.917577  10.049712   9.166061  10.901327
    41  H    4.295064  10.350805   9.565438   8.711507   9.843662
    42  H    4.329319  11.348317  10.340499   9.711625  10.776321
    43  H    2.178894   7.823499   6.614285   6.230028   7.454320
    44  H    3.185182  10.763968   9.760341   9.362014   9.611201
    45  H    2.172311   9.516114   8.371727   8.383269   7.993333
    46  O    3.897054   6.892567   5.339513   6.275309   5.479552
    47  H    4.484921   6.634542   5.203127   6.226281   4.955628
    48  H    4.476321   7.508200   5.877448   6.942444   6.216861
    49  Co   1.936987   7.089542   5.643277   6.024646   5.903319
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.061796   0.000000
    28  H    2.541644   4.216493   0.000000
    29  H    4.823707   4.248515   2.561640   0.000000
    30  H    8.490141   5.143472   8.790526   8.253601   0.000000
    31  H    9.544818   6.583903   9.836418   9.324223   1.766034
    32  H    7.954389   5.151682   8.116869   7.655884   1.785318
    33  H   10.389318   6.840512  10.174107   9.055436   2.534816
    34  H    9.962835   6.847237   9.607100   8.523148   3.091792
    35  H    6.681063   3.108257   6.437652   5.598360   2.693379
    36  H   10.556374   7.046955   9.641160   7.895317   4.738205
    37  H    9.517641   6.154987   8.174941   6.052810   5.959902
    38  H    9.678682   8.011245   7.927903   6.109968   8.251936
    39  H    8.434323   7.467117   6.658166   5.199466   8.479714
    40  H   10.130116   9.109299   8.219929   6.580953   9.807734
    41  H    9.050260   8.274041   6.782364   4.880904  10.181634
    42  H   10.207474   8.764547   8.019602   5.832595   9.997016
    43  H    7.147875   5.184554   5.544560   3.751911   6.444974
    44  H    9.232275   7.712318   6.900842   4.423123  10.024788
    45  H    8.023604   5.907636   6.004734   3.529859   8.696234
    46  O    6.402081   2.565497   5.866408   4.750965   5.109850
    47  H    6.022529   2.431326   5.655764   4.822902   5.732818
    48  H    7.238507   3.265169   6.818126   5.666810   4.697415
    49  Co   6.286901   3.110328   5.075866   3.339205   5.650968
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766753   0.000000
    33  H    2.493433   3.094958   0.000000
    34  H    2.490570   2.534555   1.761222   0.000000
    35  H    3.971714   2.638607   3.820981   3.783306   0.000000
    36  H    5.021710   4.752395   2.901580   2.924934   4.222149
    37  H    6.766837   5.942632   4.978180   4.959272   4.250119
    38  H    8.305509   7.100577   7.520599   6.255867   6.481745
    39  H    8.610259   7.168158   8.266436   6.935589   6.511109
    40  H    9.810892   8.528736   9.220455   7.867565   7.960252
    41  H   10.600984   9.129617   9.903613   8.835546   7.865836
    42  H   10.359547   9.078791   9.300041   8.320927   7.844133
    43  H    6.998603   5.491424   6.432411   5.491930   4.143928
    44  H   10.834343   9.462584   9.664936   9.090484   7.539441
    45  H    9.844358   8.510604   8.665550   8.483626   6.150726
    46  O    6.710617   5.591322   6.029584   6.438337   2.999459
    47  H    7.390089   6.264760   6.872450   7.317209   3.745228
    48  H    6.339650   5.445498   5.463031   6.110763   2.993536
    49  Co   6.930066   5.553578   6.160230   6.073579   3.037426
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562861   0.000000
    38  H    5.518937   4.897863   0.000000
    39  H    6.662651   5.868946   1.783028   0.000000
    40  H    7.285987   6.533170   1.768897   1.765980   0.000000
    41  H    7.831947   6.285804   3.092529   2.536577   2.487602
    42  H    6.900373   5.405916   2.535795   3.094492   2.489008
    43  H    4.911407   3.768144   2.853506   2.645754   4.046791
    44  H    7.319554   5.063598   4.663132   4.798773   4.988513
    45  H    6.688631   4.198026   5.934064   6.011354   6.766453
    46  O    5.663545   4.402396   7.698965   7.681363   9.049095
    47  H    6.633753   5.315075   8.478335   8.330101   9.741045
    48  H    5.252237   4.257841   8.024316   8.185565   9.486511
    49  Co   5.089805   3.389496   5.849053   5.788045   7.112366
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759690   0.000000
    43  H    3.750395   3.900306   0.000000
    44  H    2.994017   2.778749   4.227323   0.000000
    45  H    4.994002   4.905806   4.251815   2.559442   0.000000
    46  O    8.131970   8.151433   5.062345   6.806393   4.620008
    47  H    8.661698   8.805585   5.765622   7.261607   4.951521
    48  H    8.727019   8.580943   5.541083   7.341304   5.175404
    49  Co   6.138353   6.198324   3.202515   5.013056   3.208466
                   46         47         48         49
    46  O    0.000000
    47  H    0.975722   0.000000
    48  H    0.976404   1.626882   0.000000
    49  Co   1.997658   2.659730   2.648815   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.128100    0.095510    2.027169
      2          6           0       -5.124615   -0.982475    0.908800
      3          6           0       -3.750902   -1.203798    0.332544
      4          6           0       -2.886339   -0.343945   -0.321658
      5          7           0       -3.042445   -2.410684    0.431415
      6          6           0       -1.805054   -2.267162   -0.122386
      7          7           0       -1.673849   -1.011743   -0.597660
      8          6           0       -0.167816    5.011901    1.615131
      9          6           0        1.263020    4.727582    1.113410
     10          6           0        1.346649    3.469193    0.293030
     11          6           0        0.384829    2.535306   -0.046548
     12          7           0        2.533669    2.985393   -0.285169
     13          6           0        2.282483    1.809486   -0.932759
     14          7           0        0.976623    1.506699   -0.807859
     15          6           0        3.650610   -2.214408    2.879327
     16          6           0        3.594569   -3.084436    1.606054
     17          6           0        2.694979   -2.519915    0.538390
     18          6           0        1.788038   -1.469714    0.542013
     19          7           0        2.636984   -3.039976   -0.764377
     20          6           0        1.730333   -2.332551   -1.500798
     21          7           0        1.197185   -1.362545   -0.729570
     22          1           0       -6.142084    0.218995    2.421614
     23          1           0       -4.798363    1.067986    1.642041
     24          1           0       -4.472756   -0.188355    2.858910
     25          1           0       -5.809713   -0.674126    0.109598
     26          1           0       -5.517896   -1.927928    1.303880
     27          1           0       -3.041656    0.692734   -0.566562
     28          1           0       -3.402478   -3.261973    0.850799
     29          1           0       -1.059921   -3.043482   -0.162458
     30          1           0       -0.864215    5.153817    0.779837
     31          1           0       -0.177011    5.930759    2.209168
     32          1           0       -0.538801    4.202048    2.254830
     33          1           0        1.620844    5.579275    0.517605
     34          1           0        1.941381    4.642318    1.974063
     35          1           0       -0.658884    2.527433    0.219273
     36          1           0        3.436929    3.445655   -0.236496
     37          1           0        3.024425    1.231272   -1.459035
     38          1           0        4.037973   -1.211295    2.663543
     39          1           0        2.663000   -2.117595    3.347106
     40          1           0        4.316713   -2.676497    3.614588
     41          1           0        3.250736   -4.095066    1.871167
     42          1           0        4.609323   -3.201115    1.199155
     43          1           0        1.540121   -0.798925    1.347040
     44          1           0        3.190763   -3.817499   -1.109352
     45          1           0        1.501209   -2.529347   -2.536523
     46          8           0       -1.281093    1.155349   -2.374372
     47          1           0       -2.103856    0.854374   -2.803915
     48          1           0       -0.967976    2.015591   -2.713940
     49         27           0       -0.109717   -0.048715   -1.293286
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1990680      0.1783179      0.1212738
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2193.7697742034 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13252 LenP2D=   52413.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999280    0.000288   -0.001721    0.037912 Ang=   4.35 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0605 S= 0.6448
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.07D-04 Max=5.80D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.86D-05 Max=2.39D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.78D-05 Max=7.76D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.58D-05 Max=9.89D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.23D-05 Max=4.99D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.04D-05 Max=6.88D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.80D-06 Max=6.23D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.41D-06 Max=6.56D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.39D-06 Max=3.40D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.79D-06 Max=1.43D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.63D-06 Max=1.38D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.55D-06 Max=1.46D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.05D-06 Max=1.05D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.65D-06 Max=6.05D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.64D-07 Max=5.37D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.14D-07 Max=3.66D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.76D-07 Max=1.76D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.78D-07 Max=1.31D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.34D-07 Max=1.35D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.31D-07 Max=6.12D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=9.12D-08 Max=2.14D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.22D-08 Max=2.09D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.84D-08 Max=1.56D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.24D-08 Max=1.37D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.28D-08 Max=1.19D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.52D-08 Max=1.14D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=8.56D-09 Max=6.91D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=4.06D-09 Max=1.22D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
     Minimum is close to point  2 DX=  8.54D-03 DF= -1.78D-08 DXR=  8.47D-03 DFR=  7.17D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.57D-06 Max=2.63D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.68D-06 Max=1.86D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.51D-06 Max=1.16D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.03D-06 Max=6.78D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.50D-06 Max=8.04D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.51D-06 Max=5.21D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.10D-06 Max=5.43D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.73D-07 Max=5.49D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.40D-07 Max=3.84D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=6.33D-07 Max=2.58D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.27D-07 Max=2.91D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.36D-07 Max=1.84D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.01D-07 Max=1.56D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.86D-07 Max=8.01D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.50D-07 Max=7.03D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.43D-07 Max=5.76D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.12D-07 Max=5.04D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.67D-08 Max=3.07D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.39D-08 Max=2.23D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.38D-08 Max=1.84D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.49D-08 Max=6.29D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.01D-08 Max=4.30D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.25D-09 Max=3.54D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.30D-09 Max=3.24D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.02D-09 Max=1.67D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.08D-09 Max=9.92D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.70D-09 Max=7.26D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=9.69D-10 Max=3.86D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=6.53D-10 Max=3.69D-08 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=4.02D-10 Max=1.96D-08 NDo=     1
 Linear equations converged to 2.442D-09 2.442D-08 after    29 iterations.
     Minimum is close to point  2 DX=  1.00D-02 DF= -2.98D-11 DXR=  9.93D-03 DFR=  9.81D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.59D-08 Max=2.73D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.13D-08 Max=8.42D-07 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.16D-08 Max=1.07D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.73D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.43D-08 Max=9.90D-07 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.07D-08 Max=6.72D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.11D-08 Max=6.76D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.74D-09 Max=4.84D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.13D-09 Max=3.56D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.23D-09 Max=1.74D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.37D-09 Max=2.43D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.54D-09 Max=1.19D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.01D-09 Max=8.06D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.35D-09 Max=7.98D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.10D-09 Max=7.93D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.22D-10 Max=4.01D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.77D-10 Max=1.98D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.39D-10 Max=2.00D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.90D-10 Max=1.46D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.64D-10 Max=1.31D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.29D-10 Max=6.41D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=9.95D-11 Max=7.39D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.22D-11 Max=4.83D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.54D-11 Max=2.75D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.41D-11 Max=1.33D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.29D-11 Max=9.44D-10 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.90D-11 Max=7.50D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.14D-11 Max=4.28D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=7.57D-12 Max=2.68D-10 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.26D-12 Max=1.75D-10 NDo=     1
 Linear equations converged to 2.118D-11 2.118D-10 after    29 iterations.
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  3 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00
 DE= 0.000D+00 1.819D-12 1.000D-11
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  4 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00
 DE= 0.000D+00 1.819D-12 1.000D-11 2.283D-10
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  5 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00
 DE= 0.000D+00 1.819D-12 1.000D-11 2.283D-10 1.500D-09
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  6 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01
 DE= 0.000D+00 1.819D-12 1.000D-11 2.283D-10 1.500D-09 7.014D-09
 QCLLim is confused:  Bigger=T Turned=T
 NLin= 10 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 2.560D+02
 DE= 0.000D+00 1.819D-12 1.000D-11 2.283D-10 1.500D-09 7.014D-09 3.009D-08 1.240D-07 5.002D-07 1.986D-06
 Restarting incremental Fock formation.
 Search did not lower the energy significantly.
 No lower point found -- using Newton-Raphson step.
 SCF Done:  E(UB3LYP) =  -1135.53824282     a.u. after   12 cycles
            Convg  =    0.1665D-07                   130 Fock formations.
              S**2 =  1.0211                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0211 S= 0.6274
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0211,   after     0.7513
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13252 LenP2D=   52413.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000158650    0.000252371    0.000146921
      3        6          -0.000103472   -0.000325240   -0.000373050
      4        6           0.000754091   -0.000138129    0.000264969
      5        7           0.000194516   -0.000115053    0.000632343
      6        6          -0.000039421    0.000071368   -0.000814398
      7        7          -0.001241480    0.000399565    0.000136913
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000464559    0.000116201   -0.000536333
     10        6           0.001437748    0.000814510   -0.000083058
     11        6          -0.000639213   -0.000166648   -0.000505652
     12        7          -0.000814194   -0.000010268    0.000252903
     13        6          -0.000183886   -0.000074010    0.000014988
     14        7           0.000834328   -0.000428713    0.000051776
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000131639   -0.000027119   -0.000105468
     17        6          -0.000155358    0.000625792    0.000345120
     18        6           0.000412436    0.000362616   -0.000577834
     19        7          -0.000050489   -0.000670171   -0.000117745
     20        6           0.000064445    0.000573261   -0.000438354
     21        7          -0.000322253    0.000144560    0.001413005
     22        1          -0.000037003   -0.000002465   -0.000040691
     23        1          -0.000034713   -0.000023961    0.000052777
     24        1          -0.000052599   -0.000047205    0.000012375
     25        1          -0.000010443   -0.000159262   -0.000160860
     26        1           0.000167835    0.000065527    0.000244961
     27        1          -0.000088991    0.000135332    0.000383341
     28        1           0.000054990    0.000011046    0.000093271
     29        1          -0.000092106   -0.000096177   -0.000175811
     30        1          -0.000194513   -0.000206319   -0.000075342
     31        1          -0.000016839    0.000069830    0.000097892
     32        1           0.000054748   -0.000191719    0.000092637
     33        1          -0.000119990    0.000079562   -0.000012149
     34        1           0.000173326    0.000328094    0.000172821
     35        1           0.000068429   -0.000045994   -0.000035479
     36        1          -0.000058716    0.000048179   -0.000048487
     37        1           0.000132546    0.000008768    0.000188709
     38        1          -0.000066898    0.000024191   -0.000036320
     39        1          -0.000038466   -0.000027145   -0.000053229
     40        1          -0.000013556   -0.000007073   -0.000041419
     41        1           0.000001997    0.000035327   -0.000042361
     42        1          -0.000021703    0.000081824   -0.000019282
     43        1          -0.000072431   -0.000274159    0.000022457
     44        1           0.000020895   -0.000124959    0.000107035
     45        1           0.000018837   -0.000074624   -0.000001716
     46        8           0.001829563   -0.000122929    0.000508176
     47        1          -0.000724791   -0.000387996   -0.000879305
     48        1          -0.000104159    0.000326042    0.000520762
     49       27          -0.000851579   -0.000595425   -0.001076414
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001829563 RMS     0.000390390

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001080300 RMS     0.000225382
 Search for a local minimum.
 Step number  27 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27
 DE= -2.24D-04 DEPred=-3.01D-04 R= 7.45D-01
 TightC=F SS=  1.41D+00  RLast= 7.89D-01 DXNew= 4.1487D+00 2.3675D+00
 Trust test= 7.45D-01 RLast= 7.89D-01 DXMaxT set to 2.47D+00
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00092   0.00230   0.00230   0.00244   0.00312
     Eigenvalues ---    0.00527   0.00724   0.00807   0.00996   0.01050
     Eigenvalues ---    0.01411   0.01466   0.01484   0.01549   0.01724
     Eigenvalues ---    0.01825   0.01850   0.01866   0.01881   0.01975
     Eigenvalues ---    0.02022   0.02087   0.02103   0.02225   0.02275
     Eigenvalues ---    0.02285   0.02345   0.02554   0.02722   0.03645
     Eigenvalues ---    0.03879   0.04058   0.04109   0.04555   0.04915
     Eigenvalues ---    0.05300   0.05319   0.05336   0.05350   0.05365
     Eigenvalues ---    0.05404   0.05561   0.05570   0.05602   0.05954
     Eigenvalues ---    0.08622   0.08739   0.09372   0.09421   0.09522
     Eigenvalues ---    0.09836   0.11316   0.11744   0.12070   0.12816
     Eigenvalues ---    0.12943   0.13107   0.13614   0.14323   0.15958
     Eigenvalues ---    0.15993   0.15997   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16003
     Eigenvalues ---    0.16008   0.16015   0.16028   0.16064   0.16094
     Eigenvalues ---    0.16198   0.16301   0.16444   0.21890   0.22210
     Eigenvalues ---    0.22367   0.22749   0.22799   0.23320   0.23495
     Eigenvalues ---    0.23584   0.24179   0.24465   0.24701   0.25002
     Eigenvalues ---    0.25482   0.27408   0.28001   0.28054   0.31768
     Eigenvalues ---    0.31998   0.32191   0.33711   0.33719   0.33762
     Eigenvalues ---    0.33820   0.33843   0.34009   0.34023   0.34025
     Eigenvalues ---    0.34086   0.34091   0.34190   0.34238   0.34254
     Eigenvalues ---    0.34402   0.34959   0.36032   0.36195   0.36267
     Eigenvalues ---    0.36338   0.36366   0.36483   0.39130   0.39644
     Eigenvalues ---    0.40520   0.42669   0.42879   0.43002   0.45198
     Eigenvalues ---    0.45424   0.45486   0.45571   0.45595   0.45826
     Eigenvalues ---    0.47616   0.49452   0.49650   0.50175   0.52137
     Eigenvalues ---    0.54345   0.54775   0.550141000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-4.54244834D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.77565    0.57256   -0.55579   -0.04833    0.25591
 Iteration  1 RMS(Cart)=  0.02690205 RMS(Int)=  0.00055158
 Iteration  2 RMS(Cart)=  0.00081436 RMS(Int)=  0.00026880
 New curvilinear step failed, DQL= 2.07D-06 SP=-8.82D-02.
 ITry= 1 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02670183 RMS(Int)=  0.00054917
 Iteration  2 RMS(Cart)=  0.00082824 RMS(Int)=  0.00026871
 New curvilinear step failed, DQL= 2.07D-06 SP=-8.60D-02.
 ITry= 2 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02674171 RMS(Int)=  0.00054757
 Iteration  2 RMS(Cart)=  0.00084123 RMS(Int)=  0.00026844
 New curvilinear step failed, DQL= 2.08D-06 SP=-8.43D-02.
 ITry= 3 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02702069 RMS(Int)=  0.00054658
 Iteration  2 RMS(Cart)=  0.00085288 RMS(Int)=  0.00026799
 New curvilinear step failed, DQL= 2.10D-06 SP=-8.48D-02.
 ITry= 4 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02753158 RMS(Int)=  0.00054622
 Iteration  2 RMS(Cart)=  0.00086290 RMS(Int)=  0.00026736
 New curvilinear step failed, DQL= 2.57D-06 SP=-7.13D-02.
 ITry= 5 IFail=1 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02826168 RMS(Int)=  0.00054676
 Iteration  2 RMS(Cart)=  0.00087233 RMS(Int)=  0.00026655
 New curvilinear step failed, DQL= 4.82D-06 SP=-3.93D-02.
 ITry= 6 IFail=1 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02919469 RMS(Int)=  0.00054871
 Iteration  2 RMS(Cart)=  0.00088128 RMS(Int)=  0.00026556
 New curvilinear step failed, DQL= 7.99D-06 SP=-2.43D-02.
 ITry= 7 IFail=1 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03031175 RMS(Int)=  0.00055279
 Iteration  2 RMS(Cart)=  0.00089138 RMS(Int)=  0.00026438
 New curvilinear step failed, DQL= 1.16D-05 SP=-1.70D-02.
 ITry= 8 IFail=1 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03159328 RMS(Int)=  0.00055992
 Iteration  2 RMS(Cart)=  0.00090401 RMS(Int)=  0.00026302
 New curvilinear step failed, DQL= 1.56D-05 SP=-1.23D-02.
 ITry= 9 IFail=1 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03302009 RMS(Int)=  0.00057118
 Iteration  2 RMS(Cart)=  0.00092110 RMS(Int)=  0.00026148
 New curvilinear step failed, DQL= 1.97D-05 SP=-9.02D-03.
 ITry=10 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00538626 RMS(Int)=  0.00845639 XScale=  5.00188621
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00538587 RMS(Int)=  0.00634587 XScale=  2.50092634
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00538464 RMS(Int)=  0.00423865 XScale=  1.66723994
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00538267 RMS(Int)=  0.00214166 XScale=  1.25036429
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00538259 RMS(Int)=  0.00031050 XScale=  1.00012211
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00029424 RMS(Int)=  0.00025664 XScale=  0.99996939
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000329 RMS(Int)=  0.00025662 XScale=  1.00004632
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001821 RMS(Int)=  0.00002728 XScale=  5.05207412
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001821 RMS(Int)=  0.00002071 XScale=  2.52608766
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001821 RMS(Int)=  0.00001428 XScale=  1.68409177
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001821 RMS(Int)=  0.00000829 XScale=  1.26309183
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001820 RMS(Int)=  0.00000486 XScale=  1.01048411
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000486 XScale=  1.01047973
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00002  -6.39522
    Y1       -5.00426  -0.00004   0.00000   0.00000   0.00002  -5.00423
    Z1        5.81252   0.00021   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00060   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95292   0.00018   0.00000   0.00000  -0.00002   7.95290
    Z8        5.10348  -0.00050   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00009   0.00000   0.00000  -0.00001   9.87684
   Y15        0.52825   0.00009   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00021   0.00000   0.00000   0.00000   4.60240
    R1        2.93536  -0.00014   0.00022  -0.00049  -0.00043   2.93492
    R2        2.06923   0.00001  -0.00001   0.00000  -0.00002   2.06921
    R3        2.07247  -0.00003   0.00009  -0.00022  -0.00013   2.07234
    R4        2.07169  -0.00004   0.00004  -0.00003   0.00001   2.07170
    R5        2.84599   0.00007  -0.00016   0.00040   0.00052   2.84652
    R6        2.07282   0.00012  -0.00019   0.00045   0.00026   2.07307
    R7        2.07409   0.00005   0.00005   0.00010   0.00015   2.07424
    R8        2.61493   0.00013   0.00005  -0.00042   0.00012   2.61505
    R9        2.65119   0.00003   0.00003   0.00061   0.00049   2.65168
   R10        2.66730  -0.00025   0.00001  -0.00066  -0.00026   2.66704
   R11        2.03425   0.00013  -0.00022   0.00034   0.00012   2.03437
   R12        2.57616   0.00021   0.00017  -0.00007  -0.00009   2.57607
   R13        1.91805   0.00003  -0.00006  -0.00003  -0.00008   1.91796
   R14        2.54880   0.00003  -0.00019   0.00019   0.00001   2.54882
   R15        2.03486  -0.00003   0.00004  -0.00025  -0.00021   2.03465
   R16        3.71168   0.00024   0.00077   0.00019   0.00136   3.71304
   R17        2.91524   0.00108   0.00036   0.00197   0.00214   2.91738
   R18        2.07253   0.00024  -0.00092   0.00019  -0.00073   2.07179
   R19        2.06773   0.00012  -0.00016   0.00038   0.00022   2.06795
   R20        2.07242   0.00022  -0.00088   0.00016  -0.00072   2.07170
   R21        2.84312   0.00026   0.00021   0.00046   0.00090   2.84402
   R22        2.07733   0.00010  -0.00113   0.00003  -0.00110   2.07622
   R23        2.07712   0.00032  -0.00138   0.00073  -0.00065   2.07648
   R24        2.61340   0.00066   0.00024   0.00053   0.00136   2.61476
   R25        2.65733  -0.00080  -0.00102  -0.00057  -0.00179   2.65554
   R26        2.66435   0.00006  -0.00027  -0.00013   0.00003   2.66437
   R27        2.03535  -0.00004  -0.00013   0.00019   0.00006   2.03541
   R28        2.58086   0.00032  -0.00004   0.00044   0.00007   2.58093
   R29        1.91794   0.00001  -0.00009   0.00004  -0.00005   1.91789
   R30        2.54416   0.00008  -0.00001   0.00014   0.00013   2.54428
   R31        2.03685  -0.00002  -0.00028   0.00024  -0.00004   2.03682
   R32        3.70072   0.00022   0.00219  -0.00055   0.00202   3.70274
   R33        2.91613   0.00002  -0.00012   0.00001  -0.00012   2.91601
   R34        2.07255   0.00004   0.00012  -0.00003   0.00009   2.07264
   R35        2.07316   0.00001  -0.00009   0.00017   0.00008   2.07324
   R36        2.06822  -0.00003  -0.00003  -0.00010  -0.00014   2.06808
   R37        2.84581   0.00001   0.00012  -0.00017   0.00005   2.84586
   R38        2.07860  -0.00004  -0.00006   0.00000  -0.00007   2.07853
   R39        2.07776   0.00003   0.00012  -0.00002   0.00010   2.07786
   R40        2.62222  -0.00019   0.00005  -0.00044  -0.00024   2.62197
   R41        2.65305   0.00022   0.00020   0.00023   0.00039   2.65344
   R42        2.65741  -0.00017   0.00017   0.00001   0.00030   2.65771
   R43        2.03485  -0.00005   0.00002  -0.00008  -0.00006   2.03479
   R44        2.58055   0.00007  -0.00033   0.00025  -0.00015   2.58041
   R45        1.91807   0.00000   0.00001  -0.00001  -0.00001   1.91806
   R46        2.54935   0.00026   0.00041  -0.00014   0.00025   2.54960
   R47        2.03876   0.00001   0.00004   0.00001   0.00005   2.03882
   R48        3.66038  -0.00005   0.00080  -0.00072   0.00019   3.66056
   R49        1.84385   0.00103  -0.00120   0.00083  -0.00037   1.84348
   R50        1.84514   0.00019  -0.00043   0.00020  -0.00023   1.84490
   R51        3.77503  -0.00100  -0.00156   0.00107  -0.00048   3.77454
    A1        1.91739  -0.00007  -0.00012  -0.00044  -0.00056   1.91683
    A2        1.94106   0.00008  -0.00020   0.00079   0.00060   1.94166
    A3        1.94465   0.00002   0.00052  -0.00032   0.00020   1.94485
    A4        1.88065  -0.00003   0.00048  -0.00084  -0.00036   1.88029
    A5        1.88542   0.00001  -0.00029   0.00008  -0.00021   1.88521
    A6        1.89262  -0.00001  -0.00039   0.00070   0.00031   1.89293
    A7        1.96008   0.00030   0.00114   0.00077   0.00269   1.96276
    A8        1.90509  -0.00006  -0.00006   0.00019  -0.00003   1.90506
    A9        1.91541  -0.00011  -0.00006  -0.00063  -0.00096   1.91445
   A10        1.90946  -0.00013  -0.00129   0.00090  -0.00063   1.90883
   A11        1.91557  -0.00009   0.00015  -0.00136  -0.00144   1.91413
   A12        1.85524   0.00008   0.00003   0.00011   0.00024   1.85548
   A13        2.29092  -0.00021  -0.00007   0.00039   0.00105   2.29197
   A14        2.16526   0.00019   0.00003  -0.00038  -0.00098   2.16428
   A15        1.82592   0.00002  -0.00011   0.00009  -0.00011   1.82581
   A16        1.91258   0.00014   0.00029   0.00019   0.00039   1.91297
   A17        2.23423  -0.00026  -0.00115   0.00061  -0.00048   2.23375
   A18        2.13540   0.00011   0.00086  -0.00071   0.00020   2.13560
   A19        1.91682  -0.00022  -0.00015  -0.00028  -0.00034   1.91648
   A20        2.17913   0.00013   0.00014  -0.00002   0.00006   2.17919
   A21        2.18722   0.00010  -0.00001   0.00028   0.00022   2.18744
   A22        1.90651   0.00019   0.00031   0.00001   0.00055   1.90705
   A23        2.17404  -0.00011   0.00008   0.00006   0.00003   2.17407
   A24        2.20263  -0.00008  -0.00040  -0.00007  -0.00059   2.20204
   A25        1.86284  -0.00012  -0.00030   0.00013  -0.00037   1.86247
   A26        2.11924   0.00091   0.00297   0.00133   0.00545   2.12469
   A27        2.28980  -0.00081  -0.00261  -0.00206  -0.00560   2.28420
   A28        1.94452   0.00019  -0.00073   0.00164   0.00091   1.94544
   A29        1.91679  -0.00002   0.00072  -0.00044   0.00028   1.91707
   A30        1.94697  -0.00007  -0.00047  -0.00050  -0.00097   1.94600
   A31        1.87495  -0.00001   0.00049   0.00015   0.00064   1.87559
   A32        1.90182  -0.00010  -0.00117  -0.00003  -0.00119   1.90063
   A33        1.87613   0.00001   0.00125  -0.00090   0.00036   1.87648
   A34        1.96389  -0.00014   0.00005   0.00043   0.00114   1.96503
   A35        1.91281   0.00013  -0.00121   0.00048  -0.00097   1.91184
   A36        1.90928  -0.00011   0.00059  -0.00108  -0.00060   1.90868
   A37        1.91176   0.00003  -0.00033   0.00106   0.00053   1.91229
   A38        1.90474   0.00017   0.00121  -0.00009   0.00092   1.90566
   A39        1.85834  -0.00008  -0.00034  -0.00088  -0.00114   1.85720
   A40        2.29168  -0.00038  -0.00042  -0.00066  -0.00018   2.29150
   A41        2.16385   0.00045   0.00058   0.00079   0.00048   2.16433
   A42        1.82739  -0.00007  -0.00015  -0.00005  -0.00021   1.82718
   A43        1.91062   0.00013   0.00024   0.00005   0.00010   1.91072
   A44        2.23736   0.00001   0.00003   0.00009   0.00024   2.23759
   A45        2.13492  -0.00015  -0.00039  -0.00010  -0.00038   2.13454
   A46        1.91340   0.00010   0.00019   0.00012   0.00041   1.91381
   A47        2.18403  -0.00007  -0.00047   0.00011  -0.00041   2.18362
   A48        2.18570  -0.00003   0.00030  -0.00023   0.00002   2.18572
   A49        1.90503   0.00020   0.00012  -0.00008   0.00031   1.90534
   A50        2.17342  -0.00019   0.00014  -0.00053  -0.00053   2.17289
   A51        2.20473  -0.00001  -0.00025   0.00061   0.00021   2.20494
   A52        1.86831  -0.00036  -0.00041  -0.00006  -0.00064   1.86766
   A53        2.07197  -0.00014   0.00215  -0.00088   0.00272   2.07469
   A54        2.33740   0.00052  -0.00183   0.00281  -0.00047   2.33693
   A55        1.94567  -0.00003   0.00014  -0.00014   0.00000   1.94567
   A56        1.94860  -0.00009   0.00009  -0.00045  -0.00036   1.94824
   A57        1.91599  -0.00001   0.00000  -0.00011  -0.00010   1.91588
   A58        1.89772   0.00003  -0.00025  -0.00002  -0.00027   1.89745
   A59        1.87904   0.00004  -0.00037   0.00069   0.00033   1.87936
   A60        1.87413   0.00006   0.00038   0.00008   0.00046   1.87458
   A61        1.97722  -0.00003   0.00096  -0.00047   0.00070   1.97792
   A62        1.90763  -0.00005   0.00040  -0.00061  -0.00025   1.90738
   A63        1.90887   0.00008  -0.00055   0.00087   0.00023   1.90910
   A64        1.90559   0.00002  -0.00008  -0.00035  -0.00049   1.90509
   A65        1.90575  -0.00003  -0.00069   0.00021  -0.00054   1.90521
   A66        1.85479   0.00001  -0.00011   0.00041   0.00032   1.85511
   A67        2.30810   0.00016   0.00129   0.00031   0.00186   2.30996
   A68        2.14563  -0.00013  -0.00125  -0.00030  -0.00178   2.14385
   A69        1.82945  -0.00003  -0.00004  -0.00003  -0.00011   1.82934
   A70        1.90703   0.00018   0.00010   0.00019   0.00023   1.90726
   A71        2.24453  -0.00005   0.00012   0.00012   0.00028   2.24480
   A72        2.13154  -0.00013  -0.00021  -0.00033  -0.00050   2.13103
   A73        1.91340  -0.00005   0.00004  -0.00005   0.00000   1.91341
   A74        2.18537  -0.00005  -0.00018  -0.00020  -0.00040   2.18497
   A75        2.18437   0.00011   0.00013   0.00021   0.00032   2.18469
   A76        1.90348  -0.00004   0.00015  -0.00006   0.00013   1.90361
   A77        2.17028  -0.00002  -0.00019   0.00007  -0.00015   2.17014
   A78        2.20937   0.00006   0.00006   0.00005   0.00008   2.20944
   A79        1.87139  -0.00005  -0.00024   0.00002  -0.00026   1.87113
   A80        2.21222   0.00039   0.00650  -0.00495   0.00194   2.21416
   A81        2.19935  -0.00034  -0.00643   0.00486  -0.00184   2.19751
   A82        1.97043  -0.00015   0.00002  -0.00044  -0.00050   1.96993
   A83        2.14930   0.00061   0.00348   0.00582   0.00922   2.15852
   A84        2.13081  -0.00044  -0.00079  -0.00324  -0.00411   2.12670
   A85        2.40892  -0.00005  -0.01061   0.00478  -0.00472   2.40420
   A86        1.67263   0.00012   0.00317  -0.00075   0.00218   1.67482
   A87        1.59103  -0.00007   0.00068   0.00188   0.00244   1.59347
   A88        1.66324  -0.00035   0.00077  -0.00136  -0.00074   1.66250
   A89        1.55149   0.00024   0.00008  -0.00169  -0.00150   1.54999
   A90        2.86488   0.00011  -0.00277   0.00080  -0.00201   2.86286
    D1       -3.13466  -0.00003   0.00029  -0.00504  -0.00473  -3.13939
    D2        1.02781  -0.00001   0.00121  -0.00681  -0.00568   1.02213
    D3       -0.99891  -0.00001   0.00124  -0.00670  -0.00542  -1.00433
    D4        1.06797   0.00001  -0.00011  -0.00421  -0.00429   1.06367
    D5       -1.05275   0.00002   0.00081  -0.00599  -0.00525  -1.05800
    D6       -3.07947   0.00002   0.00084  -0.00587  -0.00498  -3.08445
    D7       -1.04588  -0.00005   0.00017  -0.00543  -0.00523  -1.05112
    D8        3.11659  -0.00004   0.00109  -0.00721  -0.00619   3.11040
    D9        1.08987  -0.00004   0.00112  -0.00710  -0.00593   1.08394
   D10       -1.06045   0.00026  -0.04044   0.05112   0.01050  -1.04995
   D11        2.02290   0.00016  -0.04427   0.05369   0.00938   2.03228
   D12        1.05776   0.00028  -0.04065   0.05249   0.01181   1.06957
   D13       -2.14208   0.00019  -0.04449   0.05506   0.01069  -2.13139
   D14        3.08707   0.00025  -0.04127   0.05237   0.01092   3.09800
   D15       -0.11276   0.00016  -0.04510   0.05494   0.00980  -0.10296
   D16        3.07911   0.00008  -0.00052   0.00880   0.00865   3.08776
   D17       -0.01537   0.00023  -0.00068   0.00666   0.00604  -0.00933
   D18       -0.01262   0.00015   0.00276   0.00661   0.00964  -0.00298
   D19       -3.10711   0.00031   0.00260   0.00448   0.00703  -3.10008
   D20       -3.08168  -0.00021  -0.00058  -0.01109  -0.01199  -3.09367
   D21        0.06307   0.00000   0.00136  -0.00391  -0.00269   0.06038
   D22        0.01468  -0.00030  -0.00355  -0.00909  -0.01282   0.00186
   D23       -3.12376  -0.00008  -0.00161  -0.00190  -0.00351  -3.12727
   D24        0.00623   0.00004  -0.00101  -0.00188  -0.00316   0.00306
   D25       -2.99131   0.00025  -0.00108   0.00214   0.00071  -2.99060
   D26        3.10389  -0.00012  -0.00094   0.00015  -0.00075   3.10314
   D27        0.10635   0.00009  -0.00101   0.00417   0.00313   0.10948
   D28       -0.01140   0.00033   0.00308   0.00831   0.01140   0.00000
   D29        3.12656   0.00019   0.00165   0.00725   0.00914   3.13570
   D30        3.12702   0.00011   0.00113   0.00109   0.00204   3.12906
   D31       -0.01820  -0.00003  -0.00030   0.00003  -0.00022  -0.01843
   D32        0.00319  -0.00022  -0.00126  -0.00392  -0.00503  -0.00184
   D33        2.98125  -0.00026  -0.00055  -0.00806  -0.00804   2.97321
   D34       -3.13470  -0.00008   0.00019  -0.00284  -0.00272  -3.13742
   D35       -0.15664  -0.00011   0.00090  -0.00698  -0.00574  -0.16238
   D36        0.94288  -0.00018  -0.00107  -0.01390  -0.01471   0.92816
   D37        2.76875  -0.00060  -0.00057  -0.01499  -0.01516   2.75359
   D38       -0.62155  -0.00046  -0.00166  -0.01353  -0.01510  -0.63665
   D39       -2.01498  -0.00004  -0.00153  -0.00910  -0.01066  -2.02564
   D40       -0.18911  -0.00046  -0.00103  -0.01019  -0.01110  -0.20021
   D41        2.70378  -0.00031  -0.00213  -0.00872  -0.01105   2.69274
   D42       -1.07169   0.00007   0.00516   0.00081   0.00601  -1.06568
   D43        1.05994   0.00010   0.00392   0.00280   0.00676   1.06670
   D44        3.09132   0.00002   0.00316   0.00139   0.00449   3.09581
   D45        3.13625  -0.00002   0.00454  -0.00013   0.00445   3.14071
   D46       -1.01530   0.00001   0.00330   0.00186   0.00520  -1.01010
   D47        1.01608  -0.00007   0.00254   0.00046   0.00294   1.01902
   D48        1.05800   0.00002   0.00281   0.00159   0.00443   1.06244
   D49       -3.09355   0.00005   0.00156   0.00358   0.00518  -3.08836
   D50       -1.06217  -0.00003   0.00081   0.00217   0.00292  -1.05925
   D51       -0.03178   0.00034   0.07891  -0.02085   0.05800   0.02622
   D52        3.13873   0.00025   0.07789  -0.02501   0.05277  -3.09169
   D53       -2.16401   0.00025   0.08065  -0.02251   0.05809  -2.10592
   D54        1.00650   0.00016   0.07963  -0.02668   0.05286   1.05936
   D55        2.09098   0.00024   0.08055  -0.02199   0.05864   2.14962
   D56       -1.02170   0.00014   0.07954  -0.02616   0.05341  -0.96829
   D57       -3.11250   0.00008   0.00067  -0.00122  -0.00070  -3.11320
   D58        0.00355   0.00002  -0.00332   0.00088  -0.00247   0.00109
   D59        0.00431   0.00017   0.00154   0.00237   0.00379   0.00810
   D60        3.12036   0.00011  -0.00245   0.00447   0.00202   3.12238
   D61        3.11321  -0.00017  -0.00083   0.00056  -0.00013   3.11308
   D62       -0.03882  -0.00001   0.00044   0.00120   0.00168  -0.03714
   D63       -0.00593  -0.00024  -0.00162  -0.00267  -0.00418  -0.01011
   D64        3.12523  -0.00007  -0.00035  -0.00203  -0.00238   3.12285
   D65       -0.00120  -0.00004  -0.00092  -0.00125  -0.00209  -0.00329
   D66        3.04323   0.00011  -0.00222   0.01541   0.01327   3.05650
   D67       -3.11904   0.00002   0.00277  -0.00321  -0.00045  -3.11949
   D68       -0.07461   0.00017   0.00147   0.01345   0.01490  -0.05971
   D69        0.00543   0.00023   0.00111   0.00199   0.00305   0.00848
   D70       -3.14041   0.00016   0.00181   0.00058   0.00228  -3.13813
   D71       -3.12572   0.00006  -0.00015   0.00135   0.00125  -3.12448
   D72        0.01163  -0.00001   0.00054  -0.00006   0.00048   0.01211
   D73       -0.00259  -0.00012  -0.00012  -0.00046  -0.00060  -0.00319
   D74       -3.02578  -0.00023   0.00109  -0.02041  -0.01953  -3.04532
   D75       -3.13985  -0.00004  -0.00083   0.00099   0.00019  -3.13965
   D76        0.12014  -0.00016   0.00037  -0.01896  -0.01874   0.10140
   D77       -0.46255  -0.00016  -0.01984   0.00341  -0.01665  -0.47920
   D78       -2.29190   0.00009  -0.02145   0.00429  -0.01732  -2.30922
   D79        1.11705   0.00000  -0.01879   0.00430  -0.01463   1.10242
   D80        2.54992  -0.00004  -0.02134   0.02525   0.00383   2.55374
   D81        0.72056   0.00021  -0.02295   0.02613   0.00316   0.72372
   D82       -2.15367   0.00012  -0.02029   0.02613   0.00585  -2.14783
   D83       -1.06235   0.00003   0.00021   0.00262   0.00284  -1.05951
   D84        3.09177   0.00005  -0.00064   0.00384   0.00318   3.09495
   D85        1.06783   0.00002  -0.00042   0.00320   0.00280   1.07063
   D86        1.06404  -0.00002   0.00005   0.00217   0.00223   1.06627
   D87       -1.06503   0.00001  -0.00080   0.00339   0.00257  -1.06246
   D88       -3.08897  -0.00002  -0.00058   0.00276   0.00219  -3.08679
   D89        3.14030  -0.00001   0.00057   0.00192   0.00250  -3.14038
   D90        1.01123   0.00002  -0.00028   0.00314   0.00284   1.01407
   D91       -1.01271  -0.00001  -0.00005   0.00250   0.00246  -1.01025
   D92       -0.16364   0.00009   0.01684   0.00145   0.01826  -0.14538
   D93        2.98159   0.00021   0.01516   0.00887   0.02401   3.00560
   D94        1.96657   0.00002   0.01795   0.00009   0.01806   1.98462
   D95       -1.17139   0.00014   0.01628   0.00751   0.02380  -1.14759
   D96       -2.29555   0.00003   0.01740   0.00051   0.01787  -2.27768
   D97        0.84968   0.00015   0.01572   0.00792   0.02362   0.87330
   D98       -3.13707   0.00000  -0.00278   0.00247  -0.00033  -3.13739
   D99        0.01909  -0.00007  -0.00490   0.00438  -0.00054   0.01855
   D100       0.00137  -0.00010  -0.00132  -0.00397  -0.00532  -0.00396
   D101      -3.12566  -0.00018  -0.00344  -0.00206  -0.00554  -3.13120
   D102       3.13445   0.00012   0.00371   0.00310   0.00686   3.14131
   D103      -0.01656   0.00002   0.00268  -0.00228   0.00042  -0.01614
   D104      -0.00436   0.00021   0.00243   0.00878   0.01125   0.00689
   D105       3.12782   0.00011   0.00141   0.00340   0.00480   3.13262
   D106       0.00209  -0.00004  -0.00025  -0.00220  -0.00243  -0.00034
   D107      -3.11808   0.00011   0.00362   0.00112   0.00461  -3.11346
   D108       3.13024   0.00003   0.00170  -0.00396  -0.00222   3.12802
   D109       0.01008   0.00018   0.00557  -0.00064   0.00482   0.01490
   D110       0.00585  -0.00024  -0.00269  -0.01053  -0.01324  -0.00739
   D111       3.13668  -0.00007  -0.00061  -0.00445  -0.00514   3.13155
   D112      -3.12633  -0.00014  -0.00167  -0.00515  -0.00680  -3.13313
   D113       0.00450   0.00003   0.00041   0.00092   0.00131   0.00581
   D114      -0.00483   0.00017   0.00179   0.00775   0.00954   0.00471
   D115       3.11554   0.00004  -0.00146   0.00430   0.00265   3.11818
   D116      -3.13536   0.00000  -0.00035   0.00150   0.00121  -3.13415
   D117      -0.01499  -0.00014  -0.00360  -0.00194  -0.00569  -0.02068
   D118      -1.46541   0.00003   0.00031  -0.00319  -0.00345  -1.46886
   D119       0.96861  -0.00008  -0.00970   0.00123  -0.00798   0.96063
   D120       2.79775  -0.00035  -0.00896  -0.00937  -0.01837   2.77938
   D121       1.70149   0.00020   0.00456   0.00083   0.00482   1.70631
   D122      -2.14768   0.00009  -0.00545   0.00524   0.00030  -2.14738
   D123      -0.31854  -0.00019  -0.00471  -0.00535  -0.01009  -0.32863
   D124      -0.62697  -0.00038   0.02263  -0.03871  -0.01549  -0.64246
   D125      -3.03574  -0.00033   0.03332  -0.04347  -0.01074  -3.04648
   D126       1.40328   0.00003   0.03230  -0.03292  -0.00060   1.40267
   D127       2.80582  -0.00046   0.01109  -0.04798  -0.03632   2.76950
   D128       0.39705  -0.00041   0.02177  -0.05274  -0.03156   0.36548
   D129      -1.44712  -0.00006   0.02076  -0.04219  -0.02143  -1.46855
         Item               Value     Threshold  Converged?
 Maximum Force            0.001087     0.000015     NO 
 RMS     Force            0.000223     0.000010     NO 
 Maximum Displacement     0.165762     0.000060     NO 
 RMS     Displacement     0.026900     0.000040     NO 
 Predicted change in Energy=-1.327085D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384206   -2.648126    3.075849
      2          6           0       -2.997804   -3.492782    1.831120
      3          6           0       -1.862455   -2.882652    1.051567
      4          6           0       -1.743093   -1.657968    0.418420
      5          7           0       -0.609823   -3.492044    0.882624
      6          6           0        0.216058   -2.663871    0.182372
      7          7           0       -0.444588   -1.527205   -0.118854
      8          6           0       -2.046018    4.208492    2.700645
      9          6           0       -0.851008    4.813163    1.932736
     10          6           0       -0.238508    3.842405    0.959357
     11          6           0       -0.579171    2.542497    0.629613
     12          7           0        0.895924    4.122433    0.178732
     13          6           0        1.219238    3.027619   -0.571055
     14          7           0        0.334936    2.043666   -0.320894
     15          6           0        5.226600    0.279536    2.435484
     16          6           0        5.418061   -0.399288    1.063023
     17          6           0        4.173770   -0.390675    0.214735
     18          6           0        2.861990   -0.026959    0.483192
     19          7           0        4.163202   -0.809017   -1.125598
     20          6           0        2.901229   -0.690009   -1.633366
     21          7           0        2.081783   -0.217411   -0.671351
     22          1           0       -4.209290   -3.130348    3.610339
     23          1           0       -3.715233   -1.643301    2.787135
     24          1           0       -2.541763   -2.549800    3.770462
     25          1           0       -3.873972   -3.594049    1.178789
     26          1           0       -2.727013   -4.509535    2.143684
     27          1           0       -2.475997   -0.872233    0.351994
     28          1           0       -0.363758   -4.416204    1.222462
     29          1           0        1.235574   -2.893865   -0.076376
     30          1           0       -2.853182    3.914361    2.019508
     31          1           0       -2.455201    4.949578    3.394101
     32          1           0       -1.743918    3.335590    3.291111
     33          1           0       -1.177038    5.715201    1.396869
     34          1           0       -0.084199    5.138063    2.649575
     35          1           0       -1.385218    1.945219    1.021624
     36          1           0        1.393621    5.006867    0.168428
     37          1           0        2.051928    2.979525   -1.253733
     38          1           0        4.945833    1.334138    2.326228
     39          1           0        4.460574   -0.228464    3.034482
     40          1           0        6.162768    0.241711    3.001020
     41          1           0        5.744558   -1.438682    1.214236
     42          1           0        6.230131    0.102846    0.517652
     43          1           0        2.445263    0.358314    1.398246
     44          1           0        4.973104   -1.135886   -1.642734
     45          1           0        2.627135   -0.938082   -2.646946
     46          8           0       -1.613463    0.569771   -1.623736
     47          1           0       -2.208185   -0.109319   -1.993590
     48          1           0       -1.886844    1.478693   -1.852314
     49         27           0        0.194776    0.169638   -0.875553
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553094   0.000000
     3  C    2.543314   1.506313   0.000000
     4  C    3.276522   2.633735   1.383826   0.000000
     5  N    3.635881   2.569455   1.403206   2.205362   0.000000
     6  C    4.618913   3.705991   2.263533   2.214911   1.363196
     7  N    4.483742   3.766271   2.284178   1.411339   2.211527
     8  C    6.996052   7.808431   7.282684   6.302037   8.041524
     9  C    7.962075   8.579498   7.811854   6.705558   8.374806
    10  C    7.516778   7.885344   6.918967   5.728045   7.344243
    11  C    6.387085   6.611958   5.590805   4.363854   6.039920
    12  N    8.517821   8.711085   7.579031   6.358844   7.793780
    13  C    8.167355   8.128315   6.860104   5.631091   6.925651
    14  N    6.883516   6.811063   5.566039   4.308931   5.743267
    15  C    9.117415   9.068432   7.884755   7.509933   7.120395
    16  C    9.305302   8.999247   7.692408   7.299446   6.777393
    17  C    8.390772   7.979175   6.583787   6.054485   5.739976
    18  C    7.253092   6.940175   5.549632   4.885814   4.921366
    19  N    8.831639   8.199072   6.734133   6.163525   5.832097
    20  C    8.094295   7.393023   5.891454   5.168800   5.148698
    21  N    7.058819   6.541607   5.062507   4.229951   4.514732
    22  H    1.094980   2.182814   3.480848   4.293993   4.530719
    23  H    1.096636   2.202101   2.825062   3.082266   4.085167
    24  H    1.096295   2.204140   2.822169   3.559413   3.599975
    25  H    2.175656   1.097024   2.137398   2.977787   3.279144
    26  H    2.183043   1.097638   2.141711   3.475063   2.666094
    27  H    3.376097   3.054075   2.215316   1.076541   3.259998
    28  H    3.960334   2.856811   2.151064   3.186991   1.014943
    29  H    5.598149   4.681744   3.296993   3.262625   2.164022
    30  H    6.668139   7.410950   6.936702   5.903104   7.821765
    31  H    7.660903   8.602951   8.196501   7.281582   8.998551
    32  H    6.208200   7.094397   6.610306   5.760901   7.328272
    33  H    8.811118   9.396314   8.632039   7.459316   9.239023
    34  H    8.467378   9.146062   8.369450   7.342753   8.824802
    35  H    5.414298   5.729536   4.851494   3.670816   5.494033
    36  H    9.480489   9.710469   8.580588   7.370313   8.761014
    37  H    8.942443   8.769656   7.416328   6.221304   7.316430
    38  H    9.263364   9.308365   8.109184   7.571933   7.499423
    39  H    8.209571   8.229900   7.138443   6.882787   6.402373
    40  H    9.975042   9.961485   8.829847   8.531192   8.018510
    41  H    9.394823   9.001598   7.744557   7.533016   6.686136
    42  H   10.322195   9.990422   8.642234   8.165943   7.735723
    43  H    6.770210   6.681713   5.401896   4.750556   4.942132
    44  H    9.715788   9.008773   7.552173   7.044731   6.564906
    45  H    8.474129   7.630171   6.133251   5.386427   5.427567
    46  O    5.964603   5.509697   4.374754   3.024901   4.877241
    47  H    5.790318   5.167177   4.133266   2.903862   4.719131
    48  H    6.599964   6.286293   5.239700   3.874989   5.815402
    49  Co   6.030132   5.561652   4.154813   2.961393   4.140831
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348777   0.000000
     8  C    7.660813   6.588807   0.000000
     9  C    7.752963   6.676412   1.543813   0.000000
    10  C    6.568254   5.480668   2.536374   1.504990   0.000000
    11  C    5.285705   4.140144   3.035845   2.632100   1.383671
    12  N    6.820275   5.814116   3.875883   2.570100   1.405250
    13  C    5.828128   4.870239   4.770784   3.707163   2.265185
    14  N    4.735854   3.660547   4.414194   3.762370   2.281084
    15  C    6.232631   6.476985   8.270307   7.598938   6.688826
    16  C    5.741490   6.086024   8.923335   8.199225   7.071031
    17  C    4.564203   4.767831   8.125136   7.435042   6.159677
    18  C    3.747633   3.680579   6.851619   6.270113   4.981144
    19  N    4.553154   4.770855   8.852680   8.130475   6.734822
    20  C    3.795151   3.766847   8.200866   7.555215   6.092859
    21  N    3.192952   2.898857   6.928038   6.378810   4.952279
    22  H    5.617140   5.536237   7.704925   8.785885   8.450686
    23  H    4.825081   4.376685   6.085823   7.114753   6.746952
    24  H    4.526917   4.535484   6.860378   7.774903   7.353066
    25  H    4.311197   4.209084   8.157028   8.965933   8.280434
    26  H    3.989347   4.384385   8.762303   9.511918   8.794895
    27  H    3.238194   2.185706   5.613805   6.120708   5.253861
    28  H    2.118642   3.186216   8.910690   9.269472   8.263748
    29  H    1.076690   2.166220   8.302058   8.233386   6.973019
    30  H    7.487886   6.323335   1.096346   2.196377   2.822342
    31  H    8.684205   7.637548   1.094312   2.174311   3.473836
    32  H    7.035573   6.079712   1.096299   2.196745   2.821381
    33  H    8.580475   7.435479   2.173736   1.098691   2.140004
    34  H    8.188248   7.226332   2.171506   1.098824   2.135269
    35  H    4.950974   3.774018   2.894507   3.056241   2.217687
    36  H    7.760610   6.793795   4.345186   2.861585   2.155317
    37  H    6.105795   5.275525   5.825858   4.684320   3.299762
    38  H    6.553699   6.574371   7.568889   6.772136   5.919217
    39  H    5.664067   5.974184   7.882497   7.405725   6.554349
    40  H    7.193785   7.517967   9.121937   8.439933   7.622973
    41  H    5.755879   6.331706   9.736173   9.116102   7.984480
    42  H    6.628440   6.900296   9.492968   8.621606   7.484832
    43  H    3.947316   3.769352   6.057369   5.567474   4.419744
    44  H    5.319327   5.641519   9.833381   9.060655   7.662582
    45  H    4.098375   4.021666   8.770537   8.133130   6.638554
    46  O    4.131054   2.833416   5.668127   5.588937   4.390103
    47  H    4.139746   2.938589   6.380097   6.441180   5.311840
    48  H    5.071782   3.757713   5.310986   5.149587   4.026120
    49  Co   3.024637   1.964856   5.841463   5.526525   4.128420
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208030   0.000000
    13  C    2.216127   1.365771   0.000000
    14  N    1.409924   2.210340   1.346378   0.000000
    15  C    6.487614   6.214141   5.714034   5.885418   0.000000
    16  C    6.693932   6.455824   5.660744   5.807014   1.543085
    17  C    5.600541   5.577967   4.586006   4.577069   2.547422
    18  C    4.297107   4.601692   3.624985   3.364527   3.081682
    19  N    6.066590   6.057688   4.867671   4.841588   3.872605
    20  C    5.261496   5.519469   4.216438   3.972583   4.785698
    21  N    4.048490   4.578553   3.359205   2.878674   4.448512
    22  H    7.365029   9.510098   9.212683   7.929376  10.101664
    23  H    5.657799   7.830085   7.579177   6.297415   9.152997
    24  H    6.296680   8.320872   8.006341   6.790767   8.374651
    25  H    6.986737   9.126670   8.535175   7.193593   9.970173
    26  H    7.525741   9.565437   8.930363   7.641604   9.288720
    27  H    3.916044   6.028811   5.451204   4.105678   8.062103
    28  H    6.987230   8.693934   7.818764   6.678326   7.400912
    29  H    5.774577   7.029145   5.942133   5.024953   5.684030
    30  H    2.997490   4.181811   4.907334   4.375051   8.869490
    31  H    4.117757   4.717288   5.737411   5.479997   9.040924
    32  H    3.011512   4.156295   4.877649   4.363173   7.658961
    33  H    3.318460   2.884084   4.103408   4.326308   8.463554
    34  H    3.325989   2.845560   4.065142   4.309831   7.201090
    35  H    1.077091   3.264098   3.239044   2.184256   6.963450
    36  H    3.190255   1.014905   2.120064   3.184464   6.494531
    37  H    3.265068   2.166689   1.077838   2.166583   5.565861
    38  H    5.904600   5.365454   5.014941   5.363866   1.096792
    39  H    6.233831   6.308118   5.840225   5.782907   1.097113
    40  H    7.508057   7.124954   6.705184   6.945918   1.094382
    41  H    7.495406   7.450337   6.604061   6.614180   2.170714
    42  H    7.234019   6.687729   5.903273   6.262848   2.171722
    43  H    3.809022   4.249266   3.536449   3.201458   2.969496
    44  H    7.037174   6.898627   5.707432   5.776627   4.324297
    45  H    5.755924   6.048997   4.692364   4.422162   5.837029
    46  O    3.168436   4.708219   3.895298   2.768759   7.959144
    47  H    4.070259   5.679983   4.859137   3.728367   8.662790
    48  H    3.000275   4.342615   3.699802   2.756945   8.391917
    49  Co   2.914615   4.150628   3.051277   1.959407   6.024475
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505964   0.000000
    18  C    2.647325   1.387489   0.000000
    19  N    2.555897   1.404142   2.212007   0.000000
    20  C    3.699929   2.263722   2.218331   1.365492   0.000000
    21  N    3.764556   2.278503   1.406402   2.211028   1.349189
    22  H   10.326344   9.450483   8.331451   9.895267   9.165761
    23  H    9.377483   8.391822   7.154060   8.836020   8.014185
    24  H    8.678348   7.899582   6.809656   8.482823   7.892169
    25  H    9.826585   8.715340   7.653834   8.812648   7.889550
    26  H    9.187175   8.264784   7.354432   8.476857   7.780231
    27  H    7.940113   6.668593   5.406090   6.801929   5.734929
    28  H    7.042049   6.148947   5.497039   6.246483   5.718428
    29  H    5.001433   3.870878   3.343276   3.744124   3.171057
    30  H    9.377414   8.436148   7.110377   9.023948   8.225384
    31  H    9.799620   9.086799   7.842947   9.868756   9.261301
    32  H    8.379000   7.639906   6.356534   8.460446   7.876122
    33  H    8.999653   8.204285   7.079615   8.800365   8.175652
    34  H    7.965819   7.390919   6.328562   8.225576   7.824499
    35  H    7.196043   6.083569   4.713616   6.556016   5.689202
    36  H    6.798745   6.071641   5.253055   6.570357   6.162283
    37  H    5.302319   4.244627   3.565397   4.339003   3.785619
    38  H    2.196236   2.833631   3.097058   4.137720   4.894483
    39  H    2.198320   2.838933   3.017475   4.210907   4.943014
    40  H    2.172855   3.481294   4.160141   4.704388   5.743106
    41  H    1.099911   2.136515   3.291897   2.893438   4.093149
    42  H    1.099558   2.136339   3.370818   2.793557   4.041916
    43  H    3.086076   2.224729   1.076764   3.268603   3.239993
    44  H    2.839311   2.155103   3.194697   1.014995   2.119331
    45  H    4.673696   3.298629   3.268497   2.165794   1.078895
    46  O    7.589472   6.147723   4.982461   5.959787   4.687172
    47  H    8.221106   6.759083   5.643395   6.468196   5.154907
    48  H    8.086262   6.670702   5.502090   6.508824   5.260878
    49  Co   5.600398   4.163540   2.999812   4.094960   2.939074
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.148354   0.000000
    23  H    6.899253   1.770047   0.000000
    24  H    6.822531   1.772941   1.779243   0.000000
    25  H    7.091948   2.497977   2.533257   3.095481   0.000000
    26  H    7.033582   2.500075   3.099339   2.553680   1.756317
    27  H    4.716926   4.326685   2.839042   3.808474   3.169575
    28  H    5.215080   4.705688   4.622724   3.836596   3.605475
    29  H    2.869403   6.579843   5.854408   5.402297   5.307839
    30  H    6.976112   7.348313   5.676265   6.704342   7.623978
    31  H    7.988110   8.270960   6.739594   7.509314   8.939467
    32  H    6.554457   6.927361   5.378609   5.958536   7.551088
    33  H    7.077664   9.609253   7.907137   8.706702   9.694490
    34  H    6.663417   9.290105   7.693518   8.148573   9.631997
    35  H    4.423034   6.359105   4.628550   5.394340   6.074709
    36  H    5.335905  10.462010   8.785372   9.250142  10.136278
    37  H    3.249686  10.009625   8.423733   8.770289   9.178525
    38  H    4.426688  10.266297   9.170150   8.557738  10.168216
    39  H    4.403632   9.160736   8.301011   7.413703   9.177986
    40  H    5.509223  10.923444  10.058525   9.173518  10.898152
    41  H    4.296843  10.377000   9.591847   8.742539   9.857129
    42  H    4.327249  11.357807  10.349389   9.724373  10.779473
    43  H    2.178717   7.832445   6.624740   6.241391   7.456679
    44  H    3.185423  10.765176   9.765675   9.368835   9.605952
    45  H    2.172499   9.523463   8.381659   8.396325   7.997174
    46  O    3.896349   6.915543   5.363851   6.300066   5.504674
    47  H    4.490415   6.673459   5.242101   6.268294   4.998217
    48  H    4.474532   7.515158   5.883395   6.947898   6.234499
    49  Co   1.937086   7.099925   5.655988   6.038994   5.911038
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.062404   0.000000
    28  H    2.538176   4.216515   0.000000
    29  H    4.820908   4.248089   2.561710   0.000000
    30  H    8.425755   5.082750   8.731026   8.213561   0.000000
    31  H    9.545272   6.568738   9.839106   9.337324   1.766229
    32  H    7.989309   5.184604   8.140913   7.682672   1.783932
    33  H   10.368480   6.795096  10.165491   9.061300   2.537747
    34  H   10.015814   6.864636   9.664306   8.583966   3.092199
    35  H    6.687547   3.094550   6.446039   5.611674   2.651077
    36  H   10.556665   7.040700   9.643321   7.906104   4.759770
    37  H    9.511401   6.157638   8.164795   6.045603   5.970605
    38  H    9.646471   7.990572   7.904207   6.116742   8.220478
    39  H    8.413234   7.464999   6.640389   5.213676   8.466652
    40  H   10.116203   9.104200   8.213097   6.601472   9.784635
    41  H    9.058782   8.285038   6.795383   4.910618  10.159954
    42  H   10.205316   8.762128   8.024833   5.854805   9.964427
    43  H    7.141713   5.179545   5.542338   3.770215   6.411314
    44  H    9.220102   7.716059   6.888536   4.417363  10.008385
    45  H    8.023236   5.919454   6.001257   3.517010   8.680776
    46  O    6.421276   2.593617   5.875589   4.744271   5.098668
    47  H    6.062022   2.481033   5.682794   4.825855   5.719351
    48  H    7.247949   3.276115   6.820839   5.658861   4.675179
    49  Co   6.288665   3.118557   5.073812   3.332716   5.629776
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766773   0.000000
    33  H    2.491750   3.093873   0.000000
    34  H    2.492287   2.532813   1.759732   0.000000
    35  H    3.974881   2.685585   3.794326   3.812758   0.000000
    36  H    5.022120   4.731645   2.935829   2.890892   4.221798
    37  H    6.767398   5.932186   4.993579   4.945517   4.249825
    38  H    8.305845   7.049083   7.585972   6.314715   6.492890
    39  H    8.646930   7.159893   8.354137   7.042920   6.553609
    40  H    9.827915   8.495406   9.295437   7.944959   7.986992
    41  H   10.620627   9.120546   9.955897   8.904391   7.894403
    42  H   10.353732   9.040363   9.334758   8.352801   7.851234
    43  H    7.005547   5.476892   6.466630   5.550676   4.163255
    44  H   10.843537   9.458082   9.695402   9.130316   7.551177
    45  H    9.848296   8.522376   8.665469   8.504352   6.153926
    46  O    6.713413   5.641143   5.982472   6.439652   2.990298
    47  H    7.394638   6.325425   6.817881   7.321565   3.740310
    48  H    6.316244   5.470221   5.386001   6.075155   2.954453
    49  Co   6.935427   5.580581   6.148093   6.098328   3.041110
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562426   0.000000
    38  H    5.546463   4.888569   0.000000
    39  H    6.710377   5.872100   1.782926   0.000000
    40  H    7.312664   6.519015   1.769088   1.766252   0.000000
    41  H    7.846622   6.264738   3.092413   2.535062   2.488215
    42  H    6.896609   5.373125   2.537016   3.094436   2.488160
    43  H    4.922139   3.749460   2.840112   2.661401   4.049978
    44  H    7.336649   5.061739   4.674872   4.791915   4.987737
    45  H    6.692557   4.197565   5.939007   6.011962   6.766988
    46  O    5.651746   4.402149   7.694858   7.696110   9.053494
    47  H    6.619871   5.313841   8.480824   8.352727   9.754086
    48  H    5.224257   4.257313   8.010404   8.190536   9.480571
    49  Co   5.091750   3.389321   5.846367   5.800336   7.116877
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759920   0.000000
    43  H    3.761436   3.894347   0.000000
    44  H    2.974745   2.789595   4.227313   0.000000
    45  H    4.987751   4.907117   4.251741   2.559519   0.000000
    46  O    8.138086   8.144049   5.064617   6.803859   4.615545
    47  H    8.677757   8.806618   5.777353   7.262771   4.949145
    48  H    8.726574   8.567087   5.530690   7.344306   5.181529
    49  Co   6.144428   6.194433   3.204755   5.012522   3.206438
                   46         47         48         49
    46  O    0.000000
    47  H    0.975525   0.000000
    48  H    0.976281   1.626347   0.000000
    49  Co   1.997402   2.664966   2.645908   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.137770    0.070584    2.024871
      2          6           0       -5.121295   -1.007587    0.907115
      3          6           0       -3.745735   -1.217389    0.330229
      4          6           0       -2.883634   -0.348801   -0.315767
      5          7           0       -3.032020   -2.422102    0.421135
      6          6           0       -1.800423   -2.273106   -0.143906
      7          7           0       -1.672395   -1.012483   -0.606115
      8          6           0       -0.187091    4.999174    1.644716
      9          6           0        1.232878    4.754237    1.090592
     10          6           0        1.328662    3.485871    0.286187
     11          6           0        0.372566    2.544389   -0.051506
     12          7           0        2.520613    3.001973   -0.279343
     13          6           0        2.280041    1.816481   -0.913429
     14          7           0        0.974620    1.508859   -0.795210
     15          6           0        3.643704   -2.223858    2.890026
     16          6           0        3.609175   -3.076261    1.604209
     17          6           0        2.706031   -2.512505    0.539109
     18          6           0        1.794159   -1.466757    0.544233
     19          7           0        2.645654   -3.035101   -0.762760
     20          6           0        1.743400   -2.324177   -1.501066
     21          7           0        1.203006   -1.359940   -0.727417
     22          1           0       -6.154639    0.186459    2.414142
     23          1           0       -4.813785    1.045577    1.641422
     24          1           0       -4.484730   -0.208311    2.860107
     25          1           0       -5.809350   -0.707261    0.107211
     26          1           0       -5.504573   -1.956809    1.303201
     27          1           0       -3.041071    0.690634   -0.547564
     28          1           0       -3.387943   -3.277341    0.835858
     29          1           0       -1.055771   -3.048805   -0.199083
     30          1           0       -0.921516    5.098073    0.836747
     31          1           0       -0.205571    5.929286    2.220971
     32          1           0       -0.502273    4.190090    2.313980
     33          1           0        1.537216    5.607797    0.469356
     34          1           0        1.946415    4.707482    1.924913
     35          1           0       -0.673293    2.535159    0.205824
     36          1           0        3.421082    3.467581   -0.230373
     37          1           0        3.029089    1.235649   -1.426554
     38          1           0        4.012435   -1.210412    2.690231
     39          1           0        2.652378   -2.152567    3.354621
     40          1           0        4.315600   -2.683859    3.621208
     41          1           0        3.280794   -4.096066    1.853141
     42          1           0        4.627857   -3.170030    1.201069
     43          1           0        1.542434   -0.798559    1.350190
     44          1           0        3.199180   -3.813128   -1.106993
     45          1           0        1.517038   -2.519140   -2.537773
     46          8           0       -1.267578    1.158454   -2.381335
     47          1           0       -2.082783    0.864684   -2.829430
     48          1           0       -0.957497    2.030732   -2.691343
     49         27           0       -0.104832   -0.048325   -1.294449
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1984719      0.1783170      0.1211209
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2192.9071622016 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13253 LenP2D=   52385.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000767    0.000792   -0.001890 Ang=  -0.25 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0212 S= 0.6275
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.67D-05 Max=1.44D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=9.07D-06 Max=6.07D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.22D-06 Max=2.88D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=6.36D-06 Max=2.58D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.30D-06 Max=3.09D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.54D-06 Max=4.38D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.44D-06 Max=2.64D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.94D-06 Max=1.93D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.57D-06 Max=2.25D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.11D-06 Max=2.53D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.94D-06 Max=1.05D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.77D-06 Max=6.23D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.27D-06 Max=8.27D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.14D-06 Max=5.11D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.28D-07 Max=4.22D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.26D-07 Max=4.28D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.19D-07 Max=1.53D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.96D-07 Max=1.01D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.93D-07 Max=8.21D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.66D-07 Max=7.11D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.47D-07 Max=7.24D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.59D-08 Max=2.62D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.44D-08 Max=2.30D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.73D-08 Max=1.53D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.61D-08 Max=7.89D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.26D-08 Max=4.13D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=5.57D-09 Max=2.95D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=4.08D-09 Max=2.82D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.40D-09 Max=1.54D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -2.26D-05 DF=  0.00D+00 DXR=  2.26D-05 DFR=  0.00D+00 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.46D-07 Max=9.92D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.78D-07 Max=1.12D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.56D-07 Max=9.00D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.14D-07 Max=4.61D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=9.82D-08 Max=3.88D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.87D-08 Max=4.30D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.29D-08 Max=3.04D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.13D-08 Max=2.93D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.23D-08 Max=1.54D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.59D-08 Max=1.56D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.54D-08 Max=1.20D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.27D-08 Max=1.10D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.55D-08 Max=7.32D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=8.91D-09 Max=3.67D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.06D-09 Max=2.30D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.23D-09 Max=2.40D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.15D-09 Max=2.23D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.24D-09 Max=1.14D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.35D-09 Max=1.05D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.30D-09 Max=6.42D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.11D-09 Max=5.00D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.28D-10 Max=3.77D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.36D-10 Max=2.40D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.39D-10 Max=1.72D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.18D-10 Max=3.96D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=8.57D-11 Max=3.08D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.70D-11 Max=4.18D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=3.30D-11 Max=2.30D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.06D-11 Max=1.30D-09 NDo=     1
 Linear equations converged to 1.452D-10 1.452D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53841477     a.u. after    7 cycles
            Convg  =    0.1871D-07                    70 Fock formations.
              S**2 =  1.0244                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0244 S= 0.6289
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0244,   after     0.7513
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13253 LenP2D=   52385.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000018912    0.000251881    0.000214047
      3        6           0.000382078    0.000144852    0.000791703
      4        6           0.000414661   -0.000006193   -0.000293968
      5        7          -0.000426211   -0.000569499   -0.000788092
      6        6           0.000303709    0.000332984    0.000056054
      7        7          -0.000861085    0.000125018    0.000202584
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000141166   -0.000308902   -0.000190096
     10        6           0.000380265    0.000418925   -0.000050536
     11        6          -0.000481634    0.000074124   -0.000132839
     12        7          -0.000231198   -0.000015058    0.000352803
     13        6          -0.000188853   -0.000056952   -0.000321153
     14        7           0.000546806   -0.000071330   -0.000165402
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000049353   -0.000069227   -0.000035475
     17        6          -0.000268101   -0.000516176    0.000447852
     18        6           0.000264189    0.000503677   -0.000522524
     19        7           0.000192912    0.000709920   -0.000478675
     20        6          -0.000222166   -0.000885153    0.000032625
     21        7           0.000034879    0.000847646    0.000981121
     22        1          -0.000043546   -0.000002750   -0.000017345
     23        1          -0.000029991    0.000026269    0.000032471
     24        1          -0.000040139   -0.000007085   -0.000043466
     25        1           0.000058003   -0.000162386   -0.000139477
     26        1           0.000078193    0.000050727    0.000203360
     27        1          -0.000119690    0.000070627    0.000001482
     28        1           0.000013720   -0.000075899   -0.000040294
     29        1           0.000040445   -0.000073592   -0.000010321
     30        1          -0.000460854   -0.000102016   -0.000270933
     31        1          -0.000011538    0.000079878   -0.000077662
     32        1           0.000175698   -0.000365676    0.000207116
     33        1          -0.000226435    0.000363412   -0.000353742
     34        1           0.000337060    0.000255085    0.000273898
     35        1           0.000205679   -0.000067963    0.000177303
     36        1           0.000076677    0.000017039    0.000016924
     37        1           0.000106320   -0.000021868    0.000151660
     38        1          -0.000002228    0.000032591   -0.000002159
     39        1          -0.000003234   -0.000004835   -0.000069301
     40        1           0.000004970    0.000028462   -0.000015158
     41        1           0.000049947    0.000018169   -0.000031318
     42        1          -0.000029424    0.000075749    0.000011217
     43        1          -0.000041055   -0.000223709    0.000051158
     44        1           0.000047315    0.000073446    0.000015354
     45        1           0.000000176   -0.000126968    0.000023183
     46        8           0.001797011    0.000124154    0.000801828
     47        1          -0.000680138   -0.000713030   -0.000719577
     48        1          -0.000143070    0.000400407    0.000301985
     49       27          -0.001138328   -0.000469082   -0.000817473
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001797011 RMS     0.000353535

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001183816 RMS     0.000174957
 Search for a local minimum.
 Step number  28 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28
 DE= -1.72D-04 DEPred=-1.33D-04 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 1.77D-01 DXNew= 4.1487D+00 5.2954D-01
 Trust test= 1.30D+00 RLast= 1.77D-01 DXMaxT set to 2.47D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00098   0.00228   0.00230   0.00242   0.00289
     Eigenvalues ---    0.00334   0.00650   0.00738   0.00890   0.01045
     Eigenvalues ---    0.01400   0.01469   0.01475   0.01543   0.01765
     Eigenvalues ---    0.01839   0.01849   0.01868   0.01886   0.01961
     Eigenvalues ---    0.02040   0.02081   0.02120   0.02245   0.02276
     Eigenvalues ---    0.02293   0.02489   0.02693   0.03608   0.03705
     Eigenvalues ---    0.03959   0.04062   0.04163   0.04563   0.04902
     Eigenvalues ---    0.05304   0.05324   0.05339   0.05355   0.05360
     Eigenvalues ---    0.05419   0.05564   0.05570   0.05617   0.05952
     Eigenvalues ---    0.08631   0.08827   0.09300   0.09414   0.09528
     Eigenvalues ---    0.09661   0.11353   0.11757   0.12080   0.12834
     Eigenvalues ---    0.12944   0.13067   0.13520   0.14271   0.15964
     Eigenvalues ---    0.15989   0.15996   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16004
     Eigenvalues ---    0.16008   0.16014   0.16033   0.16051   0.16092
     Eigenvalues ---    0.16222   0.16301   0.16424   0.21894   0.22151
     Eigenvalues ---    0.22330   0.22751   0.22802   0.23318   0.23467
     Eigenvalues ---    0.23577   0.24073   0.24423   0.24879   0.24997
     Eigenvalues ---    0.25444   0.27407   0.27822   0.28020   0.31764
     Eigenvalues ---    0.31997   0.32233   0.33711   0.33718   0.33762
     Eigenvalues ---    0.33816   0.33843   0.34008   0.34014   0.34024
     Eigenvalues ---    0.34065   0.34088   0.34191   0.34238   0.34254
     Eigenvalues ---    0.34402   0.34961   0.36030   0.36195   0.36249
     Eigenvalues ---    0.36337   0.36364   0.36487   0.39130   0.39580
     Eigenvalues ---    0.40332   0.42679   0.42893   0.43007   0.45229
     Eigenvalues ---    0.45428   0.45460   0.45571   0.45578   0.45738
     Eigenvalues ---    0.47565   0.49449   0.49643   0.50100   0.51340
     Eigenvalues ---    0.54337   0.54767   0.549881000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-3.39545521D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.62220   -0.17991   -1.71898    1.49716   -0.22048
 Iteration  1 RMS(Cart)=  0.06064193 RMS(Int)=  0.00188501
 Iteration  2 RMS(Cart)=  0.00273734 RMS(Int)=  0.00034118
 Iteration  3 RMS(Cart)=  0.00000861 RMS(Int)=  0.00034115
 New curvilinear step failed, DQL= 1.67D-08 SP=-3.74D-01.
 ITry= 1 IFail=1 DXMaxC= 3.22D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05842115 RMS(Int)=  0.00181310
 Iteration  2 RMS(Cart)=  0.00267102 RMS(Int)=  0.00034474
 Iteration  3 RMS(Cart)=  0.00000865 RMS(Int)=  0.00034471
 New curvilinear step failed, DQL= 1.60D-08 SP=-3.66D-01.
 ITry= 2 IFail=1 DXMaxC= 3.21D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05635960 RMS(Int)=  0.00175075
 Iteration  2 RMS(Cart)=  0.00262603 RMS(Int)=  0.00034788
 Iteration  3 RMS(Cart)=  0.00000868 RMS(Int)=  0.00034785
 New curvilinear step failed, DQL= 1.62D-08 SP=-3.34D-01.
 ITry= 3 IFail=1 DXMaxC= 3.20D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05447601 RMS(Int)=  0.00169673
 Iteration  2 RMS(Cart)=  0.00259843 RMS(Int)=  0.00035059
 Iteration  3 RMS(Cart)=  0.00000869 RMS(Int)=  0.00035056
 New curvilinear step failed, DQL= 1.62D-08 SP=-3.56D-01.
 ITry= 4 IFail=1 DXMaxC= 3.18D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05279006 RMS(Int)=  0.00164983
 Iteration  2 RMS(Cart)=  0.00258377 RMS(Int)=  0.00035284
 Iteration  3 RMS(Cart)=  0.00000867 RMS(Int)=  0.00035281
 New curvilinear step failed, DQL= 1.66D-08 SP=-3.49D-01.
 ITry= 5 IFail=1 DXMaxC= 3.17D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05132176 RMS(Int)=  0.00160878
 Iteration  2 RMS(Cart)=  0.00257917 RMS(Int)=  0.00035461
 Iteration  3 RMS(Cart)=  0.00000864 RMS(Int)=  0.00035458
 New curvilinear step failed, DQL= 1.58D-08 SP=-3.76D-01.
 ITry= 6 IFail=1 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05009067 RMS(Int)=  0.00157247
 Iteration  2 RMS(Cart)=  0.00258053 RMS(Int)=  0.00035589
 Iteration  3 RMS(Cart)=  0.00000859 RMS(Int)=  0.00035587
 New curvilinear step failed, DQL= 1.58D-08 SP=-3.74D-01.
 ITry= 7 IFail=1 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04911493 RMS(Int)=  0.00153986
 Iteration  2 RMS(Cart)=  0.00258522 RMS(Int)=  0.00035668
 Iteration  3 RMS(Cart)=  0.00000854 RMS(Int)=  0.00035665
 New curvilinear step failed, DQL= 1.60D-08 SP=-3.71D-01.
 ITry= 8 IFail=1 DXMaxC= 3.14D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04841010 RMS(Int)=  0.00151008
 Iteration  2 RMS(Cart)=  0.00259107 RMS(Int)=  0.00035695
 Iteration  3 RMS(Cart)=  0.00000848 RMS(Int)=  0.00035692
 New curvilinear step failed, DQL= 1.55D-08 SP=-3.73D-01.
 ITry= 9 IFail=1 DXMaxC= 3.13D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04798833 RMS(Int)=  0.00148249
 Iteration  2 RMS(Cart)=  0.00259590 RMS(Int)=  0.00035670
 Iteration  3 RMS(Cart)=  0.00000841 RMS(Int)=  0.00035667
 New curvilinear step failed, DQL= 1.51D-08 SP=-3.85D-01.
 ITry=10 IFail=1 DXMaxC= 3.12D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01219644 RMS(Int)=  0.01660917 XScale=  5.00079062
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01219789 RMS(Int)=  0.01246528 XScale=  2.50000417
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01220589 RMS(Int)=  0.00833711 XScale=  1.66631737
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01223212 RMS(Int)=  0.00425294 XScale=  1.24947121
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01232943 RMS(Int)=  0.00075769 XScale=  0.99921440
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00098548 RMS(Int)=  0.00032971 XScale=  0.99894899
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00019710 RMS(Int)=  0.00063806 XScale=  0.99924722
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00019708 RMS(Int)=  0.00052590 XScale=  0.99929870
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00019714 RMS(Int)=  0.00042758 XScale=  0.99938932
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00019742 RMS(Int)=  0.00035545 XScale=  0.99956051
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00019897 RMS(Int)=  0.00032820 XScale=  0.99993783
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00002421 RMS(Int)=  0.00032818 XScale=  1.00019035
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000049 RMS(Int)=  0.00032818 XScale=  1.00019032
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002308 RMS(Int)=  0.00003424 XScale=  5.04735388
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002305 RMS(Int)=  0.00002598 XScale=  2.52393922
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002303 RMS(Int)=  0.00001788 XScale=  1.68280205
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002299 RMS(Int)=  0.00001031 XScale=  1.26222797
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002292 RMS(Int)=  0.00000590 XScale=  1.00985493
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000048 RMS(Int)=  0.00000589 XScale=  1.00984827
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00000   0.00001   0.00000   0.00000  -6.39522
    Y1       -5.00423   0.00001   0.00001   0.00000   0.00000  -5.00423
    Z1        5.81251   0.00023   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00001   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290  -0.00002   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00034   0.00000   0.00000   0.00000   5.10348
   X15        9.87684   0.00002   0.00000   0.00000   0.00000   9.87684
   Y15        0.52825   0.00012   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00013   0.00000   0.00000   0.00000   4.60240
    R1        2.93492  -0.00018  -0.00033  -0.00107  -0.00160   2.93332
    R2        2.06921   0.00003   0.00002   0.00001   0.00003   2.06924
    R3        2.07234   0.00002  -0.00061   0.00068   0.00007   2.07241
    R4        2.07170  -0.00006   0.00018  -0.00043  -0.00025   2.07145
    R5        2.84652  -0.00005   0.00016   0.00045   0.00093   2.84745
    R6        2.07307   0.00005   0.00015   0.00054   0.00069   2.07376
    R7        2.07424   0.00003   0.00024  -0.00002   0.00022   2.07445
    R8        2.61505   0.00013  -0.00033   0.00038   0.00068   2.61573
    R9        2.65168  -0.00001   0.00067   0.00007   0.00057   2.65224
   R10        2.66704  -0.00043  -0.00068  -0.00126  -0.00148   2.66557
   R11        2.03437   0.00013   0.00090  -0.00090   0.00000   2.03437
   R12        2.57607   0.00017  -0.00021   0.00061   0.00013   2.57620
   R13        1.91796   0.00006  -0.00016   0.00010  -0.00005   1.91791
   R14        2.54882   0.00009  -0.00009   0.00021   0.00012   2.54894
   R15        2.03465   0.00006  -0.00034   0.00021  -0.00013   2.03452
   R16        3.71304  -0.00002   0.00195  -0.00135   0.00108   3.71412
   R17        2.91738   0.00048   0.00332   0.00005   0.00309   2.92048
   R18        2.07179   0.00053  -0.00049   0.00033  -0.00018   2.07161
   R19        2.06795   0.00001   0.00039  -0.00009   0.00031   2.06826
   R20        2.07170   0.00045  -0.00093   0.00064  -0.00031   2.07140
   R21        2.84402  -0.00006   0.00124  -0.00050   0.00099   2.84501
   R22        2.07622   0.00054  -0.00116   0.00069  -0.00048   2.07575
   R23        2.07648   0.00049  -0.00019  -0.00014  -0.00034   2.07614
   R24        2.61476   0.00022   0.00106   0.00085   0.00263   2.61739
   R25        2.65554  -0.00027  -0.00127  -0.00197  -0.00357   2.65197
   R26        2.66437   0.00021   0.00025   0.00012   0.00093   2.66530
   R27        2.03541  -0.00005   0.00001   0.00003   0.00004   2.03544
   R28        2.58093   0.00025  -0.00007   0.00132   0.00080   2.58174
   R29        1.91789   0.00005  -0.00012   0.00019   0.00008   1.91797
   R30        2.54428   0.00003   0.00032  -0.00041  -0.00005   2.54423
   R31        2.03682  -0.00001   0.00033  -0.00051  -0.00018   2.03664
   R32        3.70274   0.00022   0.00334   0.00187   0.00566   3.70840
   R33        2.91601   0.00001  -0.00025   0.00024  -0.00001   2.91600
   R34        2.07264   0.00003   0.00002   0.00013   0.00015   2.07279
   R35        2.07324  -0.00003   0.00008  -0.00008   0.00000   2.07325
   R36        2.06808   0.00000  -0.00021   0.00001  -0.00020   2.06788
   R37        2.84586   0.00003  -0.00005   0.00043   0.00042   2.84628
   R38        2.07853  -0.00001  -0.00006  -0.00005  -0.00011   2.07842
   R39        2.07786   0.00001   0.00003   0.00011   0.00014   2.07801
   R40        2.62197  -0.00008  -0.00021  -0.00014  -0.00029   2.62168
   R41        2.65344   0.00016   0.00034   0.00066   0.00099   2.65443
   R42        2.65771  -0.00019   0.00039  -0.00045   0.00000   2.65771
   R43        2.03479  -0.00002  -0.00006  -0.00009  -0.00015   2.03464
   R44        2.58041   0.00001  -0.00021  -0.00001  -0.00025   2.58015
   R45        1.91806   0.00001   0.00003  -0.00005  -0.00002   1.91804
   R46        2.54960   0.00024   0.00041   0.00027   0.00068   2.55027
   R47        2.03882   0.00001   0.00006   0.00003   0.00008   2.03890
   R48        3.66056   0.00004   0.00302  -0.00253   0.00054   3.66110
   R49        1.84348   0.00118   0.00001   0.00038   0.00039   1.84386
   R50        1.84490   0.00034   0.00062  -0.00026   0.00037   1.84527
   R51        3.77454  -0.00106  -0.00126  -0.00853  -0.00978   3.76476
    A1        1.91683  -0.00003  -0.00117   0.00041  -0.00076   1.91607
    A2        1.94166   0.00006   0.00039   0.00106   0.00144   1.94311
    A3        1.94485  -0.00001   0.00036  -0.00043  -0.00008   1.94477
    A4        1.88029  -0.00003   0.00016  -0.00134  -0.00118   1.87911
    A5        1.88521   0.00002  -0.00033   0.00045   0.00012   1.88532
    A6        1.89293  -0.00002   0.00059  -0.00020   0.00039   1.89332
    A7        1.96276   0.00011   0.00236   0.00172   0.00498   1.96775
    A8        1.90506  -0.00001  -0.00024  -0.00021  -0.00062   1.90443
    A9        1.91445  -0.00003  -0.00038  -0.00062  -0.00133   1.91313
   A10        1.90883  -0.00010  -0.00144  -0.00009  -0.00182   1.90702
   A11        1.91413   0.00000  -0.00065  -0.00089  -0.00181   1.91231
   A12        1.85548   0.00002   0.00021   0.00000   0.00033   1.85581
   A13        2.29197  -0.00026   0.00092  -0.00067   0.00108   2.29305
   A14        2.16428   0.00021  -0.00078   0.00121  -0.00044   2.16384
   A15        1.82581   0.00006   0.00025  -0.00022  -0.00006   1.82575
   A16        1.91297   0.00002  -0.00012   0.00052   0.00030   1.91327
   A17        2.23375  -0.00005  -0.00065   0.00039  -0.00021   2.23353
   A18        2.13560   0.00003   0.00076  -0.00097  -0.00016   2.13545
   A19        1.91648  -0.00014  -0.00057  -0.00032  -0.00076   1.91572
   A20        2.17919   0.00009   0.00035  -0.00006   0.00021   2.17940
   A21        2.18744   0.00005   0.00020   0.00044   0.00055   2.18799
   A22        1.90705  -0.00003   0.00017   0.00006   0.00053   1.90758
   A23        2.17407  -0.00004   0.00013  -0.00006  -0.00008   2.17399
   A24        2.20204   0.00007  -0.00027  -0.00001  -0.00043   2.20161
   A25        1.86247   0.00010   0.00025  -0.00006  -0.00004   1.86242
   A26        2.12469   0.00016   0.00590   0.00084   0.00819   2.13289
   A27        2.28420  -0.00026  -0.00652  -0.00127  -0.00898   2.27522
   A28        1.94544   0.00013   0.00190  -0.00079   0.00111   1.94655
   A29        1.91707  -0.00011  -0.00019  -0.00002  -0.00021   1.91686
   A30        1.94600  -0.00007  -0.00146  -0.00092  -0.00238   1.94362
   A31        1.87559  -0.00005   0.00017   0.00069   0.00086   1.87644
   A32        1.90063   0.00000  -0.00093  -0.00019  -0.00113   1.89950
   A33        1.87648   0.00010   0.00052   0.00138   0.00189   1.87838
   A34        1.96503  -0.00022   0.00192  -0.00227   0.00042   1.96545
   A35        1.91184   0.00013  -0.00124   0.00048  -0.00104   1.91080
   A36        1.90868   0.00002  -0.00127   0.00026  -0.00116   1.90752
   A37        1.91229  -0.00001   0.00167  -0.00138   0.00005   1.91234
   A38        1.90566   0.00012   0.00021   0.00235   0.00233   1.90799
   A39        1.85720  -0.00003  -0.00149   0.00073  -0.00066   1.85655
   A40        2.29150  -0.00023  -0.00050  -0.00180  -0.00121   2.29028
   A41        2.16433   0.00023   0.00059   0.00227   0.00173   2.16606
   A42        1.82718   0.00000   0.00000  -0.00043  -0.00047   1.82671
   A43        1.91072   0.00004  -0.00050   0.00116   0.00049   1.91121
   A44        2.23759  -0.00001   0.00045  -0.00025   0.00027   2.23786
   A45        2.13454  -0.00003   0.00015  -0.00110  -0.00088   2.13366
   A46        1.91381   0.00004   0.00076  -0.00010   0.00077   1.91458
   A47        2.18362   0.00001   0.00002  -0.00057  -0.00060   2.18301
   A48        2.18572  -0.00005  -0.00081   0.00071  -0.00015   2.18557
   A49        1.90534   0.00007  -0.00046   0.00096   0.00093   1.90627
   A50        2.17289  -0.00008  -0.00027  -0.00084  -0.00133   2.17155
   A51        2.20494   0.00000   0.00073  -0.00009   0.00042   2.20536
   A52        1.86766  -0.00015   0.00023  -0.00158  -0.00169   1.86597
   A53        2.07469   0.00007   0.00304  -0.00103   0.00347   2.07816
   A54        2.33693   0.00009  -0.00088   0.00378   0.00067   2.33761
   A55        1.94567   0.00001  -0.00011   0.00025   0.00014   1.94581
   A56        1.94824  -0.00008  -0.00076  -0.00035  -0.00111   1.94712
   A57        1.91588   0.00002  -0.00037   0.00057   0.00019   1.91608
   A58        1.89745   0.00002   0.00005  -0.00053  -0.00048   1.89697
   A59        1.87936  -0.00001   0.00064  -0.00041   0.00023   1.87959
   A60        1.87458   0.00004   0.00063   0.00047   0.00110   1.87569
   A61        1.97792  -0.00006   0.00066   0.00078   0.00154   1.97945
   A62        1.90738  -0.00003  -0.00104   0.00057  -0.00048   1.90690
   A63        1.90910   0.00005   0.00062  -0.00049   0.00010   1.90920
   A64        1.90509   0.00005  -0.00048  -0.00002  -0.00053   1.90456
   A65        1.90521   0.00000  -0.00063  -0.00038  -0.00104   1.90417
   A66        1.85511   0.00000   0.00089  -0.00055   0.00035   1.85546
   A67        2.30996   0.00003   0.00229   0.00115   0.00355   2.31351
   A68        2.14385  -0.00003  -0.00228  -0.00092  -0.00330   2.14055
   A69        1.82934   0.00000  -0.00002  -0.00023  -0.00025   1.82909
   A70        1.90726   0.00010   0.00030   0.00015   0.00044   1.90770
   A71        2.24480  -0.00005   0.00025   0.00023   0.00049   2.24529
   A72        2.13103  -0.00005  -0.00057  -0.00029  -0.00086   2.13018
   A73        1.91341  -0.00006  -0.00016   0.00013   0.00000   1.91341
   A74        2.18497  -0.00002  -0.00039  -0.00037  -0.00076   2.18421
   A75        2.18469   0.00008   0.00054   0.00029   0.00083   2.18552
   A76        1.90361  -0.00002   0.00037  -0.00035   0.00007   1.90367
   A77        2.17014  -0.00002  -0.00044   0.00011  -0.00035   2.16978
   A78        2.20944   0.00004   0.00006   0.00024   0.00028   2.20972
   A79        1.87113  -0.00002  -0.00053   0.00032  -0.00024   1.87089
   A80        2.21416   0.00042   0.00205   0.00266   0.00481   2.21897
   A81        2.19751  -0.00040  -0.00163  -0.00308  -0.00488   2.19263
   A82        1.96993   0.00000  -0.00058   0.00073  -0.00038   1.96954
   A83        2.15852   0.00019   0.01311   0.00397   0.01656   2.17508
   A84        2.12670  -0.00018  -0.00535  -0.00343  -0.00929   2.11740
   A85        2.40420   0.00021  -0.01460   0.01507   0.00208   2.40628
   A86        1.67482   0.00014   0.00504  -0.00122   0.00321   1.67803
   A87        1.59347  -0.00019   0.00832  -0.00601   0.00153   1.59500
   A88        1.66250  -0.00034   0.00229  -0.00485  -0.00308   1.65942
   A89        1.54999   0.00021   0.00051  -0.00628  -0.00614   1.54385
   A90        2.86286   0.00017  -0.01543   0.01988   0.00452   2.86738
    D1       -3.13939  -0.00005  -0.00905   0.00223  -0.00679   3.13701
    D2        1.02213   0.00001  -0.00861   0.00135  -0.00735   1.01478
    D3       -1.00433   0.00001  -0.00852   0.00182  -0.00665  -1.01098
    D4        1.06367  -0.00003  -0.00874   0.00296  -0.00573   1.05794
    D5       -1.05800   0.00003  -0.00830   0.00209  -0.00630  -1.06429
    D6       -3.08445   0.00002  -0.00820   0.00255  -0.00559  -3.09005
    D7       -1.05112  -0.00005  -0.01001   0.00278  -0.00719  -1.05831
    D8        3.11040   0.00001  -0.00957   0.00190  -0.00775   3.10265
    D9        1.08394   0.00001  -0.00947   0.00237  -0.00705   1.07689
   D10       -1.04995   0.00015  -0.00950   0.07938   0.06965  -0.98030
   D11        2.03228   0.00034  -0.00013   0.08787   0.08767   2.11996
   D12        1.06957   0.00014  -0.00925   0.08019   0.07090   1.14047
   D13       -2.13139   0.00032   0.00012   0.08869   0.08893  -2.04246
   D14        3.09800   0.00011  -0.01019   0.07963   0.06923  -3.11595
   D15       -0.10296   0.00030  -0.00082   0.08813   0.08726  -0.01570
   D16        3.08776  -0.00011   0.00701   0.00362   0.01107   3.09884
   D17       -0.00933   0.00007   0.00744   0.00525   0.01278   0.00344
   D18       -0.00298  -0.00027  -0.00098  -0.00370  -0.00436  -0.00734
   D19       -3.10008  -0.00010  -0.00055  -0.00206  -0.00265  -3.10273
   D20       -3.09367   0.00018  -0.00650  -0.00290  -0.00976  -3.10343
   D21        0.06038  -0.00001  -0.00226  -0.00776  -0.01015   0.05023
   D22        0.00186   0.00031   0.00081   0.00367   0.00426   0.00612
   D23       -3.12727   0.00012   0.00505  -0.00119   0.00386  -3.12341
   D24        0.00306   0.00014   0.00081   0.00246   0.00294   0.00601
   D25       -2.99060   0.00019   0.00370   0.00564   0.00903  -2.98157
   D26        3.10314  -0.00003   0.00037   0.00097   0.00135   3.10449
   D27        0.10948   0.00002   0.00326   0.00415   0.00744   0.11691
   D28        0.00000  -0.00024  -0.00033  -0.00228  -0.00259  -0.00259
   D29        3.13570  -0.00013   0.00627  -0.00459   0.00199   3.13769
   D30        3.12906  -0.00005  -0.00460   0.00261  -0.00220   3.12686
   D31       -0.01843   0.00007   0.00200   0.00030   0.00238  -0.01605
   D32       -0.00184   0.00006  -0.00029  -0.00009  -0.00019  -0.00203
   D33        2.97321   0.00006  -0.00217  -0.00341  -0.00483   2.96838
   D34       -3.13742  -0.00005  -0.00703   0.00227  -0.00486   3.14090
   D35       -0.16238  -0.00005  -0.00892  -0.00105  -0.00950  -0.17187
   D36        0.92816  -0.00003  -0.00680  -0.02884  -0.03522   0.89294
   D37        2.75359  -0.00030  -0.00409  -0.03177  -0.03540   2.71819
   D38       -0.63665  -0.00014  -0.01460  -0.01312  -0.02780  -0.66445
   D39       -2.02564  -0.00002  -0.00408  -0.02498  -0.02897  -2.05461
   D40       -0.20021  -0.00029  -0.00137  -0.02791  -0.02915  -0.22936
   D41        2.69274  -0.00012  -0.01188  -0.00926  -0.02155   2.67119
   D42       -1.06568   0.00000  -0.01086   0.02555   0.01471  -1.05097
   D43        1.06670  -0.00007  -0.00832   0.02258   0.01432   1.08102
   D44        3.09581  -0.00002  -0.01153   0.02389   0.01228   3.10810
   D45        3.14071   0.00005  -0.01215   0.02521   0.01308  -3.12940
   D46       -1.01010  -0.00002  -0.00961   0.02224   0.01269  -0.99741
   D47        1.01902   0.00003  -0.01282   0.02355   0.01065   1.02967
   D48        1.06244   0.00004  -0.01174   0.02409   0.01237   1.07480
   D49       -3.08836  -0.00003  -0.00920   0.02112   0.01197  -3.07639
   D50       -1.05925   0.00002  -0.01242   0.02243   0.00993  -1.04932
   D51        0.02622   0.00014   0.10259  -0.02281   0.07972   0.10593
   D52       -3.09169   0.00014   0.10167  -0.02529   0.07626  -3.01542
   D53       -2.10592   0.00013   0.10170  -0.02089   0.08073  -2.02519
   D54        1.05936   0.00013   0.10077  -0.02337   0.07727   1.13664
   D55        2.14962   0.00010   0.10243  -0.02233   0.08017   2.22978
   D56       -0.96829   0.00010   0.10151  -0.02481   0.07671  -0.89158
   D57       -3.11320  -0.00005  -0.00243  -0.00299  -0.00554  -3.11873
   D58        0.00109  -0.00010   0.00102  -0.01125  -0.01023  -0.00914
   D59        0.00810  -0.00006  -0.00161  -0.00083  -0.00256   0.00554
   D60        3.12238  -0.00010   0.00184  -0.00909  -0.00724   3.11513
   D61        3.11308   0.00003   0.00276   0.00208   0.00500   3.11808
   D62       -0.03714   0.00004  -0.00052   0.00725   0.00681  -0.03033
   D63       -0.01011   0.00003   0.00207   0.00018   0.00233  -0.00778
   D64        3.12285   0.00005  -0.00120   0.00535   0.00414   3.12700
   D65       -0.00329   0.00006   0.00059   0.00121   0.00191  -0.00139
   D66        3.05650   0.00010   0.01992   0.01374   0.03380   3.09030
   D67       -3.11949   0.00010  -0.00262   0.00887   0.00624  -3.11325
   D68       -0.05971   0.00015   0.01671   0.02140   0.03814  -0.02157
   D69        0.00848   0.00000  -0.00179   0.00059  -0.00122   0.00726
   D70       -3.13813   0.00005  -0.00242   0.00733   0.00483  -3.13330
   D71       -3.12448  -0.00002   0.00148  -0.00458  -0.00303  -3.12751
   D72        0.01211   0.00003   0.00085   0.00216   0.00301   0.01512
   D73       -0.00319  -0.00004   0.00074  -0.00109  -0.00039  -0.00358
   D74       -3.04532  -0.00008  -0.02321  -0.01592  -0.03927  -3.08459
   D75       -3.13965  -0.00008   0.00139  -0.00798  -0.00658   3.13695
   D76        0.10140  -0.00013  -0.02256  -0.02281  -0.04546   0.05595
   D77       -0.47920   0.00000  -0.02141   0.01149  -0.01029  -0.48949
   D78       -2.30922   0.00009  -0.02548   0.01316  -0.01244  -2.32166
   D79        1.10242  -0.00005  -0.01025  -0.00451  -0.01481   1.08761
   D80        2.55374   0.00005   0.00450   0.02771   0.03203   2.58577
   D81        0.72372   0.00014   0.00042   0.02938   0.02988   0.75360
   D82       -2.14783  -0.00001   0.01566   0.01171   0.02751  -2.12031
   D83       -1.05951   0.00001   0.00123   0.00332   0.00455  -1.05495
   D84        3.09495   0.00001   0.00215   0.00240   0.00454   3.09949
   D85        1.07063   0.00000   0.00132   0.00301   0.00433   1.07496
   D86        1.06627  -0.00001   0.00068   0.00256   0.00325   1.06952
   D87       -1.06246  -0.00001   0.00160   0.00164   0.00324  -1.05923
   D88       -3.08679  -0.00002   0.00077   0.00226   0.00303  -3.08375
   D89       -3.14038   0.00001   0.00075   0.00330   0.00405  -3.13633
   D90        1.01407   0.00001   0.00167   0.00238   0.00404   1.01811
   D91       -1.01025   0.00000   0.00084   0.00299   0.00383  -1.00641
   D92       -0.14538   0.00016   0.03056   0.01428   0.04482  -0.10056
   D93        3.00560   0.00006   0.02973   0.01455   0.04424   3.04984
   D94        1.98462   0.00012   0.02933   0.01553   0.04486   2.02949
   D95       -1.14759   0.00002   0.02849   0.01580   0.04429  -1.10330
   D96       -2.27768   0.00014   0.02977   0.01465   0.04441  -2.23327
   D97        0.87330   0.00004   0.02894   0.01492   0.04383   0.91712
   D98       -3.13739   0.00007   0.00153   0.00108   0.00259  -3.13480
   D99        0.01855  -0.00005  -0.00066  -0.00555  -0.00621   0.01234
   D100      -0.00396   0.00016   0.00225   0.00085   0.00308  -0.00088
   D101      -3.13120   0.00003   0.00006  -0.00578  -0.00572  -3.13693
   D102       3.14131  -0.00027  -0.00178  -0.00224  -0.00398   3.13733
   D103      -0.01614   0.00001   0.00092   0.00081   0.00174  -0.01440
   D104       0.00689  -0.00035  -0.00242  -0.00204  -0.00444   0.00245
   D105       3.13262  -0.00007   0.00028   0.00100   0.00128   3.13390
   D106      -0.00034   0.00008  -0.00131   0.00064  -0.00065  -0.00099
   D107      -3.11346   0.00006   0.00494   0.00434   0.00932  -3.10415
   D108       3.12802   0.00020   0.00072   0.00676   0.00747   3.13549
   D109       0.01490   0.00018   0.00696   0.01046   0.01744   0.03233
   D110      -0.00739   0.00041   0.00171   0.00253   0.00422  -0.00318
   D111       3.13155   0.00019   0.00034   0.00292   0.00323   3.13478
   D112      -3.13313   0.00014  -0.00099  -0.00051  -0.00149  -3.13462
   D113       0.00581  -0.00009  -0.00237  -0.00011  -0.00248   0.00333
   D114       0.00471  -0.00030  -0.00025  -0.00192  -0.00218   0.00253
   D115       3.11818  -0.00027  -0.00626  -0.00546  -0.01175   3.10643
   D116      -3.13415  -0.00007   0.00116  -0.00233  -0.00116  -3.13531
   D117      -0.02068  -0.00004  -0.00485  -0.00587  -0.01074  -0.03142
   D118      -1.46886  -0.00003   0.00196  -0.01290  -0.01161  -1.48047
   D119       0.96063   0.00013  -0.01122   0.00116  -0.00943   0.95120
   D120       2.77938  -0.00014  -0.01899  -0.02059  -0.03967   2.73971
   D121       1.70631  -0.00006   0.00925  -0.00861  -0.00001   1.70630
   D122      -2.14738   0.00010  -0.00393   0.00544   0.00217  -2.14521
   D123      -0.32863  -0.00017  -0.01170  -0.01631  -0.02807  -0.35670
   D124      -0.64246  -0.00012  -0.02840  -0.00032  -0.02809  -0.67055
   D125      -3.04648  -0.00033  -0.01418  -0.01537  -0.03011  -3.07659
   D126       1.40267   0.00002  -0.00738   0.00720  -0.00014   1.40253
   D127       2.76950  -0.00017  -0.05705  -0.00644  -0.06293   2.70658
   D128       0.36548  -0.00039  -0.04283  -0.02148  -0.06494   0.30054
   D129      -1.46855  -0.00004  -0.03603   0.00109  -0.03498  -1.50353
         Item               Value     Threshold  Converged?
 Maximum Force            0.001184     0.000015     NO 
 RMS     Force            0.000176     0.000010     NO 
 Maximum Displacement     0.321775     0.000060     NO 
 RMS     Displacement     0.061073     0.000040     NO 
 Predicted change in Energy=-1.536215D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648125    3.075849
      2          6           0       -2.942663   -3.527023    1.874997
      3          6           0       -1.826734   -2.904362    1.076584
      4          6           0       -1.727585   -1.676087    0.446129
      5          7           0       -0.579982   -3.512911    0.864201
      6          6           0        0.224175   -2.678095    0.146629
      7          7           0       -0.445867   -1.539839   -0.126849
      8          6           0       -2.046018    4.208492    2.700645
      9          6           0       -0.932067    4.846421    1.840080
     10          6           0       -0.293185    3.861580    0.897484
     11          6           0       -0.605917    2.544684    0.603582
     12          7           0        0.835715    4.142301    0.112495
     13          6           0        1.182610    3.034579   -0.607996
     14          7           0        0.319042    2.038847   -0.333359
     15          6           0        5.226600    0.279536    2.435484
     16          6           0        5.428292   -0.344787    1.038830
     17          6           0        4.176961   -0.353093    0.200563
     18          6           0        2.862219   -0.004595    0.473884
     19          7           0        4.164948   -0.776353   -1.138760
     20          6           0        2.898181   -0.679868   -1.638957
     21          7           0        2.077779   -0.212305   -0.674798
     22          1           0       -4.197347   -3.142360    3.617649
     23          1           0       -3.753057   -1.671176    2.740873
     24          1           0       -2.558409   -2.485563    3.778140
     25          1           0       -3.805348   -3.698519    1.218777
     26          1           0       -2.628992   -4.514783    2.236942
     27          1           0       -2.463126   -0.891051    0.405630
     28          1           0       -0.324104   -4.440031    1.188279
     29          1           0        1.234602   -2.906268   -0.146788
     30          1           0       -2.852222    3.802510    2.078568
     31          1           0       -2.486266    4.964719    3.358046
     32          1           0       -1.650697    3.406799    3.335095
     33          1           0       -1.347314    5.687100    1.267896
     34          1           0       -0.162234    5.270640    2.499182
     35          1           0       -1.396505    1.939746    1.014904
     36          1           0        1.316746    5.035457    0.080931
     37          1           0        2.020450    2.985355   -1.284112
     38          1           0        4.902824    1.325176    2.365206
     39          1           0        4.487534   -0.278542    3.023694
     40          1           0        6.169984    0.260042    2.989633
     41          1           0        5.793164   -1.376184    1.151793
     42          1           0        6.216266    0.204671    0.503678
     43          1           0        2.443719    0.374257    1.390717
     44          1           0        4.976491   -1.095996   -1.657816
     45          1           0        2.621729   -0.938731   -2.649241
     46          8           0       -1.617629    0.558793   -1.624895
     47          1           0       -2.214709   -0.105313   -2.017971
     48          1           0       -1.903038    1.476065   -1.799984
     49         27           0        0.187963    0.159727   -0.883579
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552246   0.000000
     3  C    2.547241   1.506807   0.000000
     4  C    3.256482   2.635155   1.384183   0.000000
     5  N    3.674630   2.569857   1.403506   2.205833   0.000000
     6  C    4.647756   3.706319   2.263237   2.214292   1.363267
     7  N    4.485467   3.766999   2.284069   1.410557   2.212054
     8  C    6.996050   7.830955   7.299202   6.309715   8.071050
     9  C    7.981750   8.611520   7.839515   6.717072   8.423464
    10  C    7.528343   7.909913   6.939872   5.738204   7.380141
    11  C    6.387195   6.628914   5.604125   4.370107   6.063254
    12  N    8.526376   8.729323   7.594311   6.366746   7.821224
    13  C    8.168209   8.138657   6.867676   5.636558   6.938568
    14  N    6.877823   6.818685   5.570243   4.312426   5.750167
    15  C    9.117414   9.030000   7.857057   7.492843   7.111117
    16  C    9.333537   8.994369   7.693390   7.302755   6.794620
    17  C    8.408667   7.972866   6.581849   6.055929   5.749206
    18  C    7.264729   6.933056   5.546006   4.884768   4.930455
    19  N    8.846252   8.195550   6.733233   6.167928   5.832235
    20  C    8.097642   7.387125   5.886201   5.170856   5.137077
    21  N    7.059309   6.534037   5.055663   4.228467   4.508460
    22  H    1.094995   2.181522   3.483312   4.278811   4.561153
    23  H    1.096672   2.202418   2.828661   3.060786   4.120957
    24  H    1.096165   2.203235   2.830043   3.528147   3.668876
    25  H    2.174720   1.097388   2.136777   3.000719   3.250101
    26  H    2.181404   1.097754   2.140912   3.475305   2.662068
    27  H    3.326525   3.055707   2.215535   1.076542   3.260471
    28  H    4.017221   2.856924   2.151430   3.187465   1.014914
    29  H    5.637855   4.682146   3.296729   3.261817   2.163985
    30  H    6.548914   7.332917   6.858405   5.826207   7.755846
    31  H    7.670810   8.632347   8.219640   7.290759   9.040099
    32  H    6.303520   7.202704   6.705417   5.847031   7.425236
    33  H    8.768900   9.370900   8.606954   7.418654   9.240778
    34  H    8.568576   9.247663   8.463156   7.410963   8.944185
    35  H    5.408050   5.745948   4.863566   3.675237   5.515513
    36  H    9.492414   9.730226   8.597297   7.378763   8.791228
    37  H    8.941793   8.776305   7.420410   6.226600   7.321541
    38  H    9.217754   9.237738   8.052111   7.526803   7.464668
    39  H    8.220822   8.190235   7.110285   6.872022   6.387822
    40  H    9.987362   9.930993   8.810262   8.519954   8.019644
    41  H    9.462766   9.025730   7.771990   7.559734   6.727950
    42  H   10.340385   9.984589   8.641999   8.163659   7.754959
    43  H    6.777844   6.668405   5.393032   4.742988   4.952784
    44  H    9.732314   9.005757   7.551887   7.050371   6.563265
    45  H    8.471714   7.624332   6.126524   5.389020   5.405704
    46  O    5.958365   5.540655   4.397176   3.048921   4.883758
    47  H    5.812110   5.233853   4.190641   2.962501   4.752997
    48  H    6.555651   6.294219   5.241050   3.874516   5.808464
    49  Co   6.026732   5.568006   4.158111   2.967771   4.139173
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348841   0.000000
     8  C    7.687773   6.602917   0.000000
     9  C    7.798911   6.699964   1.545449   0.000000
    10  C    6.602938   5.499809   2.538535   1.505513   0.000000
    11  C    5.308039   4.152405   3.039708   2.633115   1.385062
    12  N    6.847843   5.829790   3.873924   2.570095   1.403363
    13  C    5.841463   4.879419   4.769614   3.707790   2.264591
    14  N    4.742249   3.665341   4.416565   3.764517   2.283014
    15  C    6.245854   6.484794   8.270307   7.690262   6.757552
    16  C    5.772623   6.106775   8.908383   8.248927   7.102732
    17  C    4.586181   4.783942   8.110730   7.471622   6.183153
    18  C    3.770142   3.696118   6.841006   6.308364   5.008325
    19  N    4.560541   4.781891   8.841143   8.152830   6.747716
    20  C    3.785701   3.769440   8.195933   7.570626   6.102713
    21  N    3.192289   2.903684   6.924071   6.401132   4.968912
    22  H    5.640335   5.537414   7.713892   8.811494   8.467406
    23  H    4.854107   4.379336   6.122589   7.158805   6.780870
    24  H    4.579052   4.539402   6.799552   7.756227   7.329096
    25  H    4.292764   4.213873   8.234804   9.036469   8.342279
    26  H    3.985398   4.382218   8.755021   9.522038   8.798500
    27  H    3.237622   2.184902   5.607709   6.109040   5.247673
    28  H    2.118977   3.186769   8.947020   9.329129   8.306760
    29  H    1.076623   2.165987   8.336074   8.291337   7.016295
    30  H    7.429323   6.260599   1.096251   2.198550   2.819064
    31  H    8.721943   7.656174   1.094475   2.175719   3.475757
    32  H    7.120912   6.156777   1.096138   2.196363   2.826944
    33  H    8.585063   7.415293   2.174222   1.098438   2.140308
    34  H    8.298566   7.304732   2.171955   1.098644   2.137296
    35  H    4.970408   3.783494   2.900137   3.057021   2.219133
    36  H    7.790822   6.810616   4.342229   2.861381   2.153282
    37  H    6.111325   5.281984   5.823274   4.684176   3.298491
    38  H    6.545076   6.559508   7.530766   6.835267   5.965406
    39  H    5.675525   5.987924   7.932536   7.552368   6.672080
    40  H    7.215814   7.531369   9.120114   8.532027   7.689000
    41  H    5.806803   6.370809   9.748862   9.188214   8.033834
    42  H    6.659052   6.915554   9.440476   8.627310   7.476698
    43  H    3.973787   3.783712   6.047727   5.621219   4.460420
    44  H    5.323867   5.651798   9.820866   9.080675   7.673109
    45  H    4.073148   4.016707   8.769438   8.139500   6.642211
    46  O    4.124074   2.832212   5.675748   5.555160   4.361760
    47  H    4.153656   2.960238   6.395522   6.406980   5.284730
    48  H    5.056816   3.744116   5.267092   5.054914   3.944445
    49  Co   3.019251   1.965428   5.850626   5.535150   4.136110
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207227   0.000000
    13  C    2.215118   1.366196   0.000000
    14  N    1.410418   2.211393   1.346349   0.000000
    15  C    6.519587   6.292623   5.762542   5.903033   0.000000
    16  C    6.704487   6.487204   5.670799   5.802504   1.543081
    17  C    5.606733   5.601808   4.593063   4.570557   2.548889
    18  C    4.306229   4.629694   3.637050   3.360811   3.085272
    19  N    6.068459   6.069810   4.868188   4.833737   3.875207
    20  C    5.263594   5.529436   4.219382   3.968370   4.789892
    21  N    4.054315   4.596210   3.368686   2.877051   4.453183
    22  H    7.370579   9.522821   9.217081   7.927997  10.095428
    23  H    5.678554   7.858863   7.597358   6.308499   9.194171
    24  H    6.260465   8.299736   7.981565   6.756807   8.369879
    25  H    7.042188   9.178333   8.576213   7.234438   9.943912
    26  H    7.523082   9.563607   8.922715   7.632000   9.205175
    27  H    3.910586   6.025190   5.452467   4.107416   8.038810
    28  H    7.014807   8.726907   7.833682   6.686170   7.391897
    29  H    5.802020   7.064606   5.958949   5.032615   5.723069
    30  H    2.967086   4.193064   4.907873   4.357157   8.820777
    31  H    4.120602   4.716517   5.737211   5.482423   9.071404
    32  H    3.048930   4.136226   4.869717   4.382776   7.608304
    33  H    3.296326   2.913241   4.117688   4.318624   8.591936
    34  H    3.349775   2.822291   4.057478   4.324281   7.345387
    35  H    1.077110   3.263189   3.237947   2.184202   6.974229
    36  H    3.189632   1.014945   2.120407   3.185392   6.591636
    37  H    3.264259   2.166249   1.077744   2.166702   5.606804
    38  H    5.910732   5.436201   5.059841   5.366810   1.096874
    39  H    6.306408   6.430763   5.923552   5.832360   1.097115
    40  H    7.538280   7.197520   6.746473   6.959882   1.094274
    41  H    7.524757   7.490668   6.618828   6.620734   2.170314
    42  H    7.213031   6.678943   5.880637   6.232342   2.171846
    43  H    3.824998   4.291583   3.558449   3.202741   2.974044
    44  H    7.037879   6.907951   5.705901   5.768298   4.325477
    45  H    5.756104   6.052596   4.693073   4.419462   5.841571
    46  O    3.151735   4.677494   3.873620   2.758499   7.962922
    47  H    4.059955   5.646786   4.836189   3.722261   8.680694
    48  H    2.932849   4.274010   3.656641   2.721278   8.378700
    49  Co   2.920601   4.156037   3.054511   1.962400   6.034766
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506184   0.000000
    18  C    2.649457   1.387336   0.000000
    19  N    2.554249   1.404664   2.212088   0.000000
    20  C    3.699228   2.264044   2.218420   1.365359   0.000000
    21  N    3.765635   2.278737   1.406400   2.211263   1.349547
    22  H   10.350345   9.464963   8.340642   9.907038   9.167459
    23  H    9.431512   8.430640   7.188783   8.862678   8.025245
    24  H    8.710576   7.919071   6.815902   8.502990   7.898092
    25  H    9.825477   8.714694   7.658746   8.810372   7.887724
    26  H    9.151184   8.233317   7.321446   8.457473   7.763943
    27  H    7.935605   6.664999   5.399052   6.806590   5.741825
    28  H    7.062819   6.159401   5.507822   6.244136   5.702211
    29  H    5.055087   3.911116   3.384387   3.755992   3.154508
    30  H    9.319229   8.378864   7.051517   8.975403   8.184060
    31  H    9.808662   9.091063   7.849762   9.870148   9.264107
    32  H    8.334225   7.610760   6.339602   8.446056   7.882534
    33  H    9.074413   8.254741   7.123624   8.829114   8.186105
    34  H    8.057271   7.465831   6.409154   8.277998   7.867584
    35  H    7.197049   6.081430   4.712738   6.553260   5.687679
    36  H    6.838816   6.101772   5.286305   6.586125   6.174455
    37  H    5.300876   4.242645   3.569163   4.332487   3.785523
    38  H    2.196398   2.833575   3.083741   4.151947   4.906335
    39  H    2.197521   2.841141   3.036153   4.204510   4.942411
    40  H    2.172914   3.482383   4.164173   4.705095   5.745605
    41  H    1.099851   2.136273   3.306244   2.873589   4.080939
    42  H    1.099634   2.135824   3.360700   2.804981   4.047590
    43  H    3.090068   2.224777   1.076687   3.268759   3.239852
    44  H    2.835550   2.155163   3.194596   1.014984   2.119644
    45  H    4.672412   3.298954   3.268693   2.165512   1.078939
    46  O    7.586625   6.143379   4.979088   5.954589   4.682629
    47  H    8.235098   6.770283   5.656385   6.474823   5.159012
    48  H    8.069868   6.656906   5.483659   6.506232   5.265519
    49  Co   5.604573   4.165388   3.003558   4.093626   2.936120
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.147854   0.000000
    23  H    6.913303   1.769325   0.000000
    24  H    6.818401   1.772923   1.779419   0.000000
    25  H    7.095808   2.493505   2.535672   3.094585   0.000000
    26  H    7.010224   2.499927   3.098962   2.549119   1.756917
    27  H    4.716761   4.288704   2.779546   3.731672   3.216310
    28  H    5.207087   4.752663   4.672774   3.939472   3.559470
    29  H    2.871789   6.613078   5.894130   5.474393   5.281432
    30  H    6.928541   7.239430   5.586716   6.520333   7.610068
    31  H    7.993493   8.289748   6.783861   7.462466   9.020430
    32  H    6.563436   7.032549   5.528006   5.978308   7.720549
    33  H    7.092835   9.570966   7.880450   8.634843   9.702278
    34  H    6.719710   9.397429   7.819286   8.218034   9.765118
    35  H    4.422337   6.359779   4.644466   5.344984   6.134665
    36  H    5.356240  10.478086   8.818000   9.233197  10.188861
    37  H    3.255700  10.011851   8.439027   8.747760   9.212956
    38  H    4.425648  10.214725   9.167526   8.496359  10.118502
    39  H    4.414765   9.164136   8.362221   7.421957   9.150183
    40  H    5.513376  10.929424  10.112281   9.183950  10.877196
    41  H    4.300597  10.440792   9.682072   8.824805   9.875685
    42  H    4.323164  11.372896  10.388033   9.744454  10.778636
    43  H    2.178146   7.837703   6.663839   6.236958   7.461093
    44  H    3.185870  10.778564   9.792053   9.394426   9.600448
    45  H    2.173017   9.519963   8.380196   8.398675   7.992828
    46  O    3.892726   6.916484   5.347219   6.272636   5.567522
    47  H    4.499001   6.701845   5.240710   6.275240   5.090953
    48  H    4.468058   7.479603   5.826412   6.873099   6.285541
    49  Co   1.937370   7.098999   5.658665   6.022603   5.937381
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.063576   0.000000
    28  H    2.533336   4.217015   0.000000
    29  H    4.816311   4.247288   2.562108   0.000000
    30  H    8.321795   4.997962   8.667380   8.164682   0.000000
    31  H    9.546633   6.557998   9.891014   9.385156   1.766838
    32  H    8.056951   5.264344   8.242657   7.765518   1.783006
    33  H   10.327641   6.727601  10.179002   9.083699   2.544331
    34  H   10.094958   6.902427   9.800091   8.707131   3.093276
    35  H    6.683812   3.085823   6.471603   5.635255   2.592370
    36  H   10.555772   7.036786   9.680055   7.945413   4.784455
    37  H    9.500906   6.163133   8.169823   6.051635   5.976479
    38  H    9.531518   7.937810   7.870422   6.137677   8.146170
    39  H    8.319235   7.452590   6.621072   5.247710   8.451051
    40  H   10.039297   9.084750   8.216370   6.649861   9.735468
    41  H    9.053235   8.304122   6.841744   4.980758  10.120300
    42  H   10.174283   8.748832   8.050985   5.909147   9.882419
    43  H    7.095859   5.162222   5.556905   3.819389   6.346105
    44  H    9.203294   7.723193   6.883250   4.422898   9.962162
    45  H    8.014549   5.932138   5.971900   3.472404   8.648450
    46  O    6.455836   2.634378   5.880084   4.725110   5.075585
    47  H    6.141608   2.559871   5.713511   4.821247   5.697292
    48  H    7.260444   3.283545   6.813438   5.637613   4.621306
    49  Co   6.286807   3.129611   5.070758   3.322445   5.593470
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767998   0.000000
    33  H    2.487524   3.092754   0.000000
    34  H    2.496470   2.527484   1.758954   0.000000
    35  H    3.978487   2.756836   3.756207   3.849852   0.000000
    36  H    5.020696   4.695512   2.988435   2.844403   4.221074
    37  H    6.765945   5.915405   5.015378   4.929498   4.249042
    38  H    8.296425   6.944241   7.700306   6.421795   6.471674
    39  H    8.731407   7.166351   8.527436   7.258710   6.601360
    40  H    9.859026   8.437090   9.430118   8.089724   7.998295
    41  H   10.659436   9.113440  10.044396   9.025657   7.918678
    42  H   10.321799   8.953192   9.372769   8.386378   7.824712
    43  H    7.017655   5.453545   6.527888   5.656346   4.164050
    44  H   10.843610   9.440548   9.724233   9.177210   7.548128
    45  H    9.850372   8.541050   8.660191   8.533053   6.152869
    46  O    6.707937   5.719592   5.894136   6.428661   2.987385
    47  H    7.394628   6.427158   6.715754   7.315613   3.748340
    48  H    6.254290   5.491853   5.239612   5.992665   2.897443
    49  Co   6.944842   5.632172   6.126808   6.138985   3.046842
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561535   0.000000
    38  H    5.643054   4.937793   0.000000
    39  H    6.852178   5.941104   1.782690   0.000000
    40  H    7.403990   6.550639   1.769213   1.766882   0.000000
    41  H    7.892668   6.260193   3.092316   2.532489   2.489354
    42  H    6.893512   5.341654   2.538887   3.093944   2.487002
    43  H    4.971156   3.761875   2.810885   2.696282   4.056431
    44  H    7.349265   5.053242   4.695978   4.777431   4.986186
    45  H    6.696846   4.198043   5.955951   6.008267   6.769348
    46  O    5.617910   4.386337   7.682744   7.719036   9.057044
    47  H    6.580583   5.294086   8.480438   8.388591   9.773058
    48  H    5.155009   4.235309   7.980686   8.196702   9.465350
    49  Co   5.096781   3.391550   5.843184   5.826249   7.127161
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760162   0.000000
    43  H    3.786807   3.879137   0.000000
    44  H    2.939279   2.810842   4.227308   0.000000
    45  H    4.969630   4.916194   4.251692   2.559797   0.000000
    46  O    8.147023   8.125646   5.061869   6.798663   4.611292
    47  H    8.705661   8.805461   5.792244   7.268048   4.948153
    48  H    8.722376   8.535010   5.503531   7.345994   5.198653
    49  Co   6.157925   6.186028   3.210434   5.010617   3.201154
                   46         47         48         49
    46  O    0.000000
    47  H    0.975731   0.000000
    48  H    0.976475   1.626472   0.000000
    49  Co   1.992225   2.670191   2.635304   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.150505    0.153779    1.998692
      2          6           0       -5.127802   -0.967836    0.925877
      3          6           0       -3.757977   -1.181875    0.335763
      4          6           0       -2.887793   -0.310841   -0.296725
      5          7           0       -3.067836   -2.403251    0.377890
      6          6           0       -1.840196   -2.259098   -0.197104
      7          7           0       -1.693366   -0.987228   -0.621558
      8          6           0       -0.097848    4.983651    1.702541
      9          6           0        1.287792    4.775235    1.050636
     10          6           0        1.373432    3.489988    0.271295
     11          6           0        0.409112    2.546285   -0.041609
     12          7           0        2.556475    2.989977   -0.294237
     13          6           0        2.304731    1.795276   -0.907266
     14          7           0        0.999017    1.495216   -0.774100
     15          6           0        3.575153   -2.326545    2.914189
     16          6           0        3.576742   -3.130879    1.597320
     17          6           0        2.677285   -2.548197    0.538997
     18          6           0        1.775043   -1.494383    0.550713
     19          7           0        2.612939   -3.061123   -0.767084
     20          6           0        1.713619   -2.340355   -1.499151
     21          7           0        1.182589   -1.375449   -0.719253
     22          1           0       -6.166219    0.271358    2.390501
     23          1           0       -4.843694    1.117553    1.574785
     24          1           0       -4.488004   -0.082714    2.839371
     25          1           0       -5.831679   -0.712180    0.123718
     26          1           0       -5.489184   -1.906250    1.366156
     27          1           0       -3.028339    0.737811   -0.495519
     28          1           0       -3.436006   -3.264590    0.768525
     29          1           0       -1.112474   -3.047194   -0.288988
     30          1           0       -0.894816    5.019892    0.950681
     31          1           0       -0.113629    5.933952    2.245269
     32          1           0       -0.324973    4.187435    2.420853
     33          1           0        1.512377    5.622553    0.388683
     34          1           0        2.060594    4.778992    1.831522
     35          1           0       -0.633383    2.543691    0.229248
     36          1           0        3.460252    3.450406   -0.258082
     37          1           0        3.048646    1.200874   -1.412052
     38          1           0        3.920663   -1.297469    2.756841
     39          1           0        2.576370   -2.296642    3.367180
     40          1           0        4.249419   -2.796978    3.636333
     41          1           0        3.266636   -4.165681    1.803937
     42          1           0        4.602731   -3.188279    1.205852
     43          1           0        1.524938   -0.832335    1.362128
     44          1           0        3.159108   -3.842451   -1.115536
     45          1           0        1.483376   -2.528685   -2.536276
     46          8           0       -1.232279    1.194334   -2.367871
     47          1           0       -2.039651    0.931783   -2.848774
     48          1           0       -0.914444    2.083239   -2.617533
     49         27           0       -0.103846   -0.043889   -1.289721
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1974143      0.1784086      0.1207400
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2191.4466084429 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13249 LenP2D=   52339.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976   -0.001645    0.000766    0.006616 Ang=  -0.79 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0242 S= 0.6288
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.45D-05 Max=1.75D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.05D-05 Max=8.25D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=7.36D-06 Max=2.57D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.29D-06 Max=1.75D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.30D-06 Max=2.42D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=4.16D-06 Max=2.67D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.63D-06 Max=1.83D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.13D-06 Max=1.53D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.38D-06 Max=1.84D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.44D-06 Max=1.98D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.80D-06 Max=8.69D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.60D-06 Max=7.55D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.10D-06 Max=6.83D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.07D-06 Max=5.36D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.70D-07 Max=4.27D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.18D-07 Max=3.75D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.12D-07 Max=9.94D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.84D-07 Max=1.26D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.03D-07 Max=8.16D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.15D-07 Max=1.07D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.31D-07 Max=5.57D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.13D-08 Max=2.67D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.04D-08 Max=3.29D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.89D-08 Max=2.01D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.57D-08 Max=1.16D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.25D-08 Max=7.14D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=9.19D-09 Max=5.12D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=7.35D-09 Max=4.61D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=3.63D-09 Max=1.45D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
 Restarting incremental Fock formation.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -5.81D-05 DF= -2.27D-13 DXR=  5.81D-05 DFR=  2.71D-09 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.57D-07 Max=7.09D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.73D-07 Max=1.07D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.30D-07 Max=6.51D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.70D-08 Max=5.54D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.52D-08 Max=3.83D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.06D-08 Max=3.87D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.78D-08 Max=2.87D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.63D-08 Max=2.62D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.80D-08 Max=1.57D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.31D-08 Max=9.04D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.65D-08 Max=7.14D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.42D-08 Max=6.63D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.21D-08 Max=7.30D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.00D-09 Max=4.36D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=5.41D-09 Max=3.32D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=3.39D-09 Max=1.37D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.10D-09 Max=1.04D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.64D-09 Max=5.21D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.59D-09 Max=6.95D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.19D-09 Max=7.53D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=8.50D-10 Max=5.12D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=5.19D-10 Max=3.24D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.66D-10 Max=1.38D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.40D-10 Max=8.35D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.19D-10 Max=6.60D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=8.10D-11 Max=4.45D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=5.02D-11 Max=2.61D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=3.66D-11 Max=1.54D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.40D-11 Max=8.53D-10 NDo=     1
 Linear equations converged to 1.519D-10 1.519D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53862603     a.u. after    9 cycles
            Convg  =    0.4139D-07                    78 Fock formations.
              S**2 =  1.0194                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0194 S= 0.6267
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     1.0194,   after     0.7513
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13249 LenP2D=   52339.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000022657    0.000093026    0.000028265
      3        6           0.000258624    0.000104012    0.000363385
      4        6           0.000123857    0.000517381    0.000347830
      5        7          -0.000568186   -0.000134027   -0.000718055
      6        6           0.000245210   -0.000114275   -0.000107441
      7        7           0.000269480   -0.000382530    0.000120766
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000184091   -0.000680050    0.000325117
     10        6          -0.000648473   -0.000926152    0.000637924
     11        6          -0.000481919    0.000546282   -0.000129762
     12        7           0.000426857    0.000167505   -0.000232671
     13        6           0.000318343   -0.000140928   -0.000290464
     14        7          -0.000000671    0.000534324   -0.000103725
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000082734    0.000122147    0.000076599
     17        6           0.000052085   -0.000512629   -0.000059694
     18        6          -0.000107136    0.000108009   -0.000159186
     19        7           0.000001955    0.000331910   -0.000064212
     20        6          -0.000063192   -0.000486667    0.000060448
     21        7           0.000116387    0.000586626    0.000321459
     22        1          -0.000019438    0.000027062   -0.000030050
     23        1          -0.000058289    0.000035664    0.000011753
     24        1           0.000013459    0.000025749   -0.000052698
     25        1           0.000013092   -0.000310826   -0.000070668
     26        1           0.000026600    0.000079442    0.000172438
     27        1          -0.000102567    0.000098130   -0.000236477
     28        1           0.000061509   -0.000052109    0.000017306
     29        1           0.000144992   -0.000040459    0.000172652
     30        1          -0.000664085    0.000052387   -0.000300801
     31        1          -0.000014291   -0.000039264   -0.000208723
     32        1           0.000138588   -0.000352123    0.000265120
     33        1          -0.000265590    0.000449131   -0.000581825
     34        1           0.000442618    0.000203642    0.000191382
     35        1           0.000185741   -0.000033117    0.000278052
     36        1           0.000148227   -0.000029088   -0.000030488
     37        1           0.000021104   -0.000012106   -0.000082197
     38        1           0.000081136    0.000048789    0.000052544
     39        1           0.000032192    0.000035162   -0.000034185
     40        1           0.000031116    0.000048334    0.000005739
     41        1           0.000047810   -0.000021208   -0.000067815
     42        1           0.000010776    0.000060960    0.000040275
     43        1           0.000028286   -0.000032979    0.000085511
     44        1           0.000012181    0.000053552   -0.000037082
     45        1          -0.000013033   -0.000021001    0.000009030
     46        8           0.000857158    0.000704302    0.000671472
     47        1          -0.000268239   -0.000878872   -0.000310240
     48        1          -0.000153772    0.000188057    0.000016014
     49       27          -0.000936600   -0.000145713    0.000139321
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000936600 RMS     0.000289446

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000896073 RMS     0.000197506
 Search for a local minimum.
 Step number  29 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29
 DE= -2.11D-04 DEPred=-1.54D-04 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 3.47D-01 DXNew= 4.1487D+00 1.0400D+00
 Trust test= 1.38D+00 RLast= 3.47D-01 DXMaxT set to 2.47D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00090   0.00190   0.00230   0.00232   0.00260
     Eigenvalues ---    0.00318   0.00627   0.00762   0.00899   0.01053
     Eigenvalues ---    0.01427   0.01467   0.01492   0.01569   0.01767
     Eigenvalues ---    0.01834   0.01848   0.01870   0.01889   0.01972
     Eigenvalues ---    0.02042   0.02093   0.02118   0.02268   0.02280
     Eigenvalues ---    0.02290   0.02475   0.02663   0.03622   0.03685
     Eigenvalues ---    0.03946   0.04059   0.04144   0.04565   0.04888
     Eigenvalues ---    0.05312   0.05335   0.05339   0.05350   0.05359
     Eigenvalues ---    0.05432   0.05568   0.05569   0.05639   0.05973
     Eigenvalues ---    0.08635   0.08833   0.09317   0.09464   0.09540
     Eigenvalues ---    0.09637   0.11565   0.11818   0.12077   0.12861
     Eigenvalues ---    0.12955   0.13110   0.13631   0.14336   0.15963
     Eigenvalues ---    0.15990   0.15995   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16006
     Eigenvalues ---    0.16008   0.16015   0.16040   0.16062   0.16099
     Eigenvalues ---    0.16231   0.16311   0.16441   0.21989   0.22129
     Eigenvalues ---    0.22348   0.22753   0.22809   0.23322   0.23514
     Eigenvalues ---    0.23624   0.24148   0.24446   0.24992   0.25079
     Eigenvalues ---    0.26507   0.27411   0.28013   0.28233   0.31775
     Eigenvalues ---    0.31997   0.32305   0.33711   0.33718   0.33763
     Eigenvalues ---    0.33813   0.33843   0.34004   0.34013   0.34024
     Eigenvalues ---    0.34058   0.34088   0.34196   0.34238   0.34253
     Eigenvalues ---    0.34401   0.35059   0.36028   0.36195   0.36256
     Eigenvalues ---    0.36337   0.36363   0.36573   0.39175   0.39607
     Eigenvalues ---    0.40349   0.42688   0.42933   0.43022   0.45202
     Eigenvalues ---    0.45429   0.45503   0.45571   0.45595   0.46044
     Eigenvalues ---    0.47540   0.49448   0.49647   0.50363   0.51125
     Eigenvalues ---    0.54338   0.54769   0.549821000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.94486180D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.19702    0.46223   -0.17785   -1.01432    0.53292
 Iteration  1 RMS(Cart)=  0.08438951 RMS(Int)=  0.00346916
 Iteration  2 RMS(Cart)=  0.00594725 RMS(Int)=  0.00017997
 New curvilinear step failed, DQL= 1.44D-04 SP=-1.01D-01.
 ITry= 1 IFail=1 DXMaxC= 4.54D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07869123 RMS(Int)=  0.00300926
 Iteration  2 RMS(Cart)=  0.00517200 RMS(Int)=  0.00016071
 New curvilinear step failed, DQL= 1.06D-04 SP=-1.28D-01.
 ITry= 2 IFail=1 DXMaxC= 4.22D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07298807 RMS(Int)=  0.00258164
 Iteration  2 RMS(Cart)=  0.00445170 RMS(Int)=  0.00014382
 New curvilinear step failed, DQL= 7.70D-05 SP=-1.50D-01.
 ITry= 3 IFail=1 DXMaxC= 3.92D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06728497 RMS(Int)=  0.00218672
 Iteration  2 RMS(Cart)=  0.00378641 RMS(Int)=  0.00012938
 New curvilinear step failed, DQL= 5.44D-05 SP=-1.69D-01.
 ITry= 4 IFail=1 DXMaxC= 3.61D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06158809 RMS(Int)=  0.00182491
 Iteration  2 RMS(Cart)=  0.00317622 RMS(Int)=  0.00011746
 New curvilinear step failed, DQL= 3.72D-05 SP=-1.82D-01.
 ITry= 5 IFail=1 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05590544 RMS(Int)=  0.00149660
 Iteration  2 RMS(Cart)=  0.00262124 RMS(Int)=  0.00010805
 New curvilinear step failed, DQL= 2.46D-05 SP=-1.87D-01.
 ITry= 6 IFail=1 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05024791 RMS(Int)=  0.00120222
 Iteration  2 RMS(Cart)=  0.00212159 RMS(Int)=  0.00010103
 New curvilinear step failed, DQL= 1.55D-05 SP=-1.83D-01.
 ITry= 7 IFail=1 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04463102 RMS(Int)=  0.00094229
 Iteration  2 RMS(Cart)=  0.00167755 RMS(Int)=  0.00009614
 New curvilinear step failed, DQL= 9.29D-06 SP=-1.68D-01.
 ITry= 8 IFail=1 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03907813 RMS(Int)=  0.00071739
 Iteration  2 RMS(Cart)=  0.00128925 RMS(Int)=  0.00009300
 New curvilinear step failed, DQL= 5.36D-06 SP=-1.36D-01.
 ITry= 9 IFail=1 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03362654 RMS(Int)=  0.00052841
 Iteration  2 RMS(Cart)=  0.00095721 RMS(Int)=  0.00009117
 New curvilinear step failed, DQL= 3.70D-06 SP=-7.22D-02.
 ITry=10 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01697194 RMS(Int)=  0.02523528 XScale=  5.00101546
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01696827 RMS(Int)=  0.01894662 XScale=  2.50085700
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01696096 RMS(Int)=  0.01269553 XScale=  1.66725090
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01696393 RMS(Int)=  0.00653141 XScale=  1.25002747
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01705758 RMS(Int)=  0.00129375 XScale=  0.99839888
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00341152 RMS(Int)=  0.00528021 XScale=  1.19015565
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00341417 RMS(Int)=  0.00402688 XScale=  1.13569633
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00341855 RMS(Int)=  0.00276841 XScale=  1.08594011
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00342770 RMS(Int)=  0.00149966 XScale=  1.04031163
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00346324 RMS(Int)=  0.00032759 XScale=  0.99844012
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00069265 RMS(Int)=  0.00122728 XScale=  1.03169894
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00069337 RMS(Int)=  0.00095166 XScale=  1.02325908
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00069463 RMS(Int)=  0.00067257 XScale=  1.01500980
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00069742 RMS(Int)=  0.00039338 XScale=  1.00699737
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00070821 RMS(Int)=  0.00017975 XScale=  0.99939649
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00011370 RMS(Int)=  0.00017173 XScale=  0.99986252
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000333 RMS(Int)=  0.00017168 XScale=  0.99988996
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001418 RMS(Int)=  0.00001890 XScale=  5.07971582
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001417 RMS(Int)=  0.00001446 XScale=  2.54052865
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001417 RMS(Int)=  0.00001016 XScale=  1.69415163
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001417 RMS(Int)=  0.00000631 XScale=  1.27097414
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001418 RMS(Int)=  0.00000431 XScale=  1.01705544
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000430 XScale=  1.01713540
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00016   0.00000   0.00000  -0.00002  -6.39524
    Y1       -5.00423  -0.00004  -0.00001   0.00000  -0.00001  -5.00425
    Z1        5.81251   0.00035   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00061  -0.00001   0.00000   0.00000  -3.86641
    Y8        7.95290  -0.00028   0.00002   0.00000   0.00001   7.95290
    Z8        5.10348   0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87684   0.00022   0.00000   0.00000   0.00001   9.87685
   Y15        0.52825   0.00019  -0.00001   0.00000   0.00001   0.52825
   Z15        4.60240   0.00011   0.00000   0.00000   0.00000   4.60240
    R1        2.93332  -0.00028  -0.00059  -0.00230  -0.00291   2.93041
    R2        2.06924  -0.00001  -0.00001  -0.00009  -0.00010   2.06914
    R3        2.07241   0.00005  -0.00027   0.00054   0.00023   2.07264
    R4        2.07145  -0.00002  -0.00007  -0.00032  -0.00042   2.07103
    R5        2.84745  -0.00023   0.00052   0.00016   0.00038   2.84784
    R6        2.07376   0.00008   0.00055   0.00082   0.00133   2.07510
    R7        2.07445  -0.00001   0.00014   0.00002   0.00013   2.07459
    R8        2.61573  -0.00010  -0.00131   0.00119  -0.00028   2.61545
    R9        2.65224  -0.00006   0.00088  -0.00054   0.00031   2.65256
   R10        2.66557  -0.00030  -0.00106  -0.00082  -0.00211   2.66345
   R11        2.03437   0.00015   0.00032  -0.00034  -0.00003   2.03434
   R12        2.57620   0.00003   0.00028   0.00002   0.00025   2.57645
   R13        1.91791   0.00007  -0.00014   0.00019   0.00004   1.91795
   R14        2.54894   0.00016  -0.00004   0.00042   0.00037   2.54931
   R15        2.03452   0.00010  -0.00039   0.00031  -0.00009   2.03444
   R16        3.71412  -0.00029   0.00084  -0.00178  -0.00120   3.71292
   R17        2.92048  -0.00019   0.00142   0.00017   0.00168   2.92215
   R18        2.07161   0.00064  -0.00090   0.00163   0.00073   2.07234
   R19        2.06826  -0.00015   0.00000  -0.00004  -0.00004   2.06821
   R20        2.07140   0.00046  -0.00116   0.00183   0.00067   2.07207
   R21        2.84501  -0.00030   0.00019  -0.00059  -0.00042   2.84459
   R22        2.07575   0.00075  -0.00109   0.00173   0.00063   2.07638
   R23        2.07614   0.00050  -0.00058   0.00149   0.00091   2.07705
   R24        2.61739  -0.00061  -0.00026   0.00101   0.00057   2.61796
   R25        2.65197   0.00077  -0.00123  -0.00016  -0.00144   2.65053
   R26        2.66530   0.00018  -0.00049   0.00110   0.00063   2.66593
   R27        2.03544  -0.00001  -0.00018   0.00027   0.00009   2.03553
   R28        2.58174  -0.00013   0.00061   0.00050   0.00118   2.58292
   R29        1.91797   0.00005  -0.00012   0.00023   0.00010   1.91807
   R30        2.54423  -0.00004  -0.00012  -0.00029  -0.00032   2.54391
   R31        2.03664   0.00007   0.00019  -0.00006   0.00013   2.03677
   R32        3.70840  -0.00006  -0.00007   0.00034   0.00021   3.70861
   R33        2.91600  -0.00009  -0.00009   0.00013   0.00003   2.91603
   R34        2.07279   0.00002   0.00004   0.00006   0.00010   2.07289
   R35        2.07325  -0.00006   0.00012  -0.00017  -0.00006   2.07319
   R36        2.06788   0.00003  -0.00021   0.00009  -0.00012   2.06776
   R37        2.84628  -0.00010  -0.00026   0.00004  -0.00038   2.84590
   R38        2.07842   0.00003  -0.00002  -0.00005  -0.00006   2.07835
   R39        2.07801   0.00002   0.00003   0.00005   0.00009   2.07809
   R40        2.62168   0.00007  -0.00073   0.00015  -0.00082   2.62087
   R41        2.65443  -0.00008   0.00054   0.00012   0.00070   2.65513
   R42        2.65771  -0.00018  -0.00029  -0.00061  -0.00109   2.65662
   R43        2.03464   0.00005  -0.00012   0.00001  -0.00011   2.03453
   R44        2.58015  -0.00009   0.00028  -0.00008   0.00029   2.58044
   R45        1.91804   0.00001  -0.00002   0.00000  -0.00002   1.91802
   R46        2.55027   0.00008   0.00026  -0.00003   0.00025   2.55052
   R47        2.03890   0.00000   0.00005  -0.00003   0.00002   2.03892
   R48        3.66110  -0.00008  -0.00201  -0.00372  -0.00590   3.65520
   R49        1.84386   0.00089  -0.00090   0.00201   0.00111   1.84498
   R50        1.84527   0.00022  -0.00018   0.00044   0.00025   1.84552
   R51        3.76476  -0.00053  -0.00656  -0.00642  -0.01298   3.75178
    A1        1.91607   0.00000  -0.00093   0.00040  -0.00052   1.91556
    A2        1.94311   0.00004   0.00110   0.00093   0.00202   1.94513
    A3        1.94477  -0.00003  -0.00025  -0.00060  -0.00086   1.94391
    A4        1.87911  -0.00004  -0.00086  -0.00185  -0.00271   1.87640
    A5        1.88532   0.00004   0.00023   0.00072   0.00095   1.88627
    A6        1.89332  -0.00001   0.00069   0.00035   0.00104   1.89436
    A7        1.96775  -0.00055   0.00180  -0.00112   0.00004   1.96779
    A8        1.90443   0.00012  -0.00021   0.00013   0.00013   1.90456
    A9        1.91313   0.00019  -0.00029  -0.00038  -0.00052   1.91260
   A10        1.90702   0.00021   0.00043   0.00104   0.00166   1.90868
   A11        1.91231   0.00017  -0.00184   0.00039  -0.00124   1.91107
   A12        1.85581  -0.00012   0.00001   0.00002  -0.00006   1.85575
   A13        2.29305  -0.00023  -0.00052  -0.00019  -0.00105   2.29200
   A14        2.16384   0.00012   0.00077   0.00014   0.00098   2.16482
   A15        1.82575   0.00011   0.00009   0.00022   0.00040   1.82615
   A16        1.91327  -0.00016   0.00037  -0.00042  -0.00011   1.91316
   A17        2.23353   0.00020  -0.00049   0.00142   0.00095   2.23449
   A18        2.13545  -0.00004   0.00007  -0.00088  -0.00079   2.13466
   A19        1.91572   0.00007  -0.00046  -0.00008  -0.00063   1.91510
   A20        2.17940   0.00001   0.00002   0.00012   0.00018   2.17958
   A21        2.18799  -0.00007   0.00040   0.00000   0.00043   2.18842
   A22        1.90758  -0.00033  -0.00033  -0.00004  -0.00043   1.90715
   A23        2.17399   0.00006   0.00040  -0.00071  -0.00028   2.17371
   A24        2.20161   0.00027  -0.00006   0.00074   0.00071   2.20232
   A25        1.86242   0.00031   0.00036   0.00031   0.00077   1.86319
   A26        2.13289  -0.00090   0.00286  -0.00167   0.00092   2.13380
   A27        2.27522   0.00060  -0.00396   0.00073  -0.00316   2.27206
   A28        1.94655   0.00007   0.00234  -0.00181   0.00053   1.94708
   A29        1.91686  -0.00013  -0.00005  -0.00066  -0.00071   1.91614
   A30        1.94362   0.00010  -0.00154   0.00130  -0.00024   1.94338
   A31        1.87644  -0.00014  -0.00059   0.00067   0.00008   1.87652
   A32        1.89950   0.00004  -0.00046   0.00107   0.00061   1.90012
   A33        1.87838   0.00006   0.00027  -0.00054  -0.00028   1.87810
   A34        1.96545   0.00004  -0.00014  -0.00018  -0.00041   1.96504
   A35        1.91080  -0.00003  -0.00037   0.00114   0.00078   1.91159
   A36        1.90752   0.00019  -0.00078  -0.00013  -0.00087   1.90665
   A37        1.91234  -0.00011   0.00249  -0.00313  -0.00061   1.91172
   A38        1.90799  -0.00012   0.00017   0.00142   0.00161   1.90961
   A39        1.85655   0.00003  -0.00145   0.00095  -0.00051   1.85604
   A40        2.29028   0.00014  -0.00215  -0.00042  -0.00277   2.28752
   A41        2.16606  -0.00027   0.00207   0.00041   0.00270   2.16876
   A42        1.82671   0.00013   0.00017   0.00001   0.00013   1.82683
   A43        1.91121  -0.00022  -0.00010  -0.00018  -0.00005   1.91117
   A44        2.23786   0.00003   0.00060  -0.00055  -0.00009   2.23778
   A45        2.13366   0.00018  -0.00047   0.00049  -0.00011   2.13355
   A46        1.91458  -0.00005   0.00026  -0.00004   0.00019   1.91478
   A47        2.18301   0.00015   0.00021   0.00039   0.00060   2.18362
   A48        2.18557  -0.00010  -0.00047  -0.00033  -0.00078   2.18479
   A49        1.90627  -0.00028  -0.00065   0.00050  -0.00006   1.90621
   A50        2.17155   0.00016  -0.00040  -0.00059  -0.00104   2.17051
   A51        2.20536   0.00012   0.00105   0.00008   0.00108   2.20644
   A52        1.86597   0.00042   0.00031  -0.00029  -0.00023   1.86574
   A53        2.07816   0.00021  -0.00193  -0.00047  -0.00352   2.07464
   A54        2.33761  -0.00063   0.00382   0.00152   0.00507   2.34267
   A55        1.94581   0.00007  -0.00020   0.00037   0.00016   1.94598
   A56        1.94712   0.00000  -0.00053  -0.00034  -0.00087   1.94626
   A57        1.91608  -0.00001  -0.00032   0.00045   0.00013   1.91621
   A58        1.89697  -0.00001  -0.00012  -0.00005  -0.00017   1.89680
   A59        1.87959  -0.00007   0.00078  -0.00074   0.00004   1.87963
   A60        1.87569   0.00001   0.00045   0.00030   0.00075   1.87644
   A61        1.97945  -0.00011  -0.00011  -0.00023  -0.00068   1.97878
   A62        1.90690   0.00005  -0.00054  -0.00009  -0.00060   1.90630
   A63        1.90920   0.00001   0.00063   0.00028   0.00108   1.91028
   A64        1.90456   0.00001  -0.00025  -0.00048  -0.00063   1.90393
   A65        1.90417   0.00007  -0.00041   0.00075   0.00044   1.90461
   A66        1.85546  -0.00002   0.00072  -0.00023   0.00045   1.85591
   A67        2.31351  -0.00021   0.00136  -0.00035   0.00063   2.31414
   A68        2.14055   0.00013  -0.00142   0.00037  -0.00071   2.13985
   A69        1.82909   0.00007   0.00005  -0.00004   0.00004   1.82913
   A70        1.90770  -0.00006   0.00027  -0.00007   0.00027   1.90798
   A71        2.24529  -0.00003   0.00027  -0.00009   0.00016   2.24545
   A72        2.13018   0.00010  -0.00057   0.00018  -0.00042   2.12976
   A73        1.91341  -0.00005  -0.00020  -0.00005  -0.00031   1.91310
   A74        2.18421   0.00004  -0.00037  -0.00012  -0.00045   2.18376
   A75        2.18552   0.00001   0.00055   0.00017   0.00076   2.18628
   A76        1.90367   0.00002  -0.00020  -0.00013  -0.00041   1.90326
   A77        2.16978   0.00000  -0.00007   0.00019   0.00016   2.16994
   A78        2.20972  -0.00002   0.00028  -0.00005   0.00026   2.20998
   A79        1.87089   0.00002   0.00007   0.00028   0.00039   1.87129
   A80        2.21897   0.00034  -0.00178  -0.00102  -0.00329   2.21568
   A81        2.19263  -0.00036   0.00150   0.00073   0.00261   2.19524
   A82        1.96954   0.00020  -0.00038   0.00149   0.00091   1.97046
   A83        2.17508  -0.00052   0.00993   0.00186   0.01160   2.18668
   A84        2.11740   0.00032  -0.00637  -0.00220  -0.00876   2.10865
   A85        2.40628   0.00049   0.00623   0.01626   0.02211   2.42839
   A86        1.67803   0.00006  -0.00034  -0.00255  -0.00381   1.67422
   A87        1.59500  -0.00016   0.00010  -0.00240  -0.00232   1.59269
   A88        1.65942  -0.00019  -0.00326  -0.00427  -0.00662   1.65280
   A89        1.54385   0.00009  -0.00387  -0.00530  -0.00890   1.53496
   A90        2.86738   0.00011   0.00799   0.01419   0.02225   2.88962
    D1        3.13701   0.00000  -0.00728   0.00426  -0.00300   3.13401
    D2        1.01478   0.00001  -0.00887   0.00360  -0.00523   1.00955
    D3       -1.01098  -0.00003  -0.00860   0.00372  -0.00494  -1.01592
    D4        1.05794   0.00002  -0.00630   0.00572  -0.00056   1.05737
    D5       -1.06429   0.00003  -0.00789   0.00505  -0.00280  -1.06709
    D6       -3.09005   0.00000  -0.00762   0.00517  -0.00251  -3.09255
    D7       -1.05831   0.00002  -0.00777   0.00504  -0.00270  -1.06101
    D8        3.10265   0.00004  -0.00936   0.00438  -0.00494   3.09771
    D9        1.07689   0.00000  -0.00909   0.00450  -0.00465   1.07225
   D10       -0.98030   0.00024   0.06033   0.11585   0.17619  -0.80411
   D11        2.11996   0.00033   0.06942   0.12250   0.19179   2.31175
   D12        1.14047   0.00018   0.06156   0.11599   0.17756   1.31803
   D13       -2.04246   0.00027   0.07065   0.12264   0.19316  -1.84930
   D14       -3.11595   0.00025   0.06077   0.11683   0.17773  -2.93822
   D15       -0.01570   0.00034   0.06986   0.12347   0.19333   0.17763
   D16        3.09884   0.00001   0.01028   0.00521   0.01515   3.11398
   D17        0.00344  -0.00010   0.01173   0.00207   0.01375   0.01719
   D18       -0.00734  -0.00007   0.00246  -0.00049   0.00177  -0.00556
   D19       -3.10273  -0.00018   0.00391  -0.00363   0.00037  -3.10236
   D20       -3.10343   0.00006  -0.01039  -0.00514  -0.01527  -3.11870
   D21        0.05023  -0.00006  -0.00525  -0.00875  -0.01390   0.03633
   D22        0.00612   0.00013  -0.00337   0.00001  -0.00320   0.00292
   D23       -3.12341   0.00000   0.00177  -0.00361  -0.00183  -3.12524
   D24        0.00601  -0.00001  -0.00071   0.00080   0.00026   0.00627
   D25       -2.98157  -0.00017   0.00433   0.00446   0.00920  -2.97237
   D26        3.10449   0.00010  -0.00208   0.00380   0.00162   3.10611
   D27        0.11691  -0.00006   0.00296   0.00746   0.01056   0.12748
   D28       -0.00259  -0.00014   0.00307   0.00050   0.00351   0.00092
   D29        3.13769  -0.00013   0.00594  -0.00432   0.00148   3.13917
   D30        3.12686  -0.00002  -0.00210   0.00414   0.00213   3.12899
   D31       -0.01605  -0.00001   0.00077  -0.00068   0.00011  -0.01594
   D32       -0.00203   0.00009  -0.00144  -0.00078  -0.00229  -0.00432
   D33        2.96838   0.00008  -0.00627  -0.00515  -0.01166   2.95672
   D34        3.14090   0.00008  -0.00437   0.00413  -0.00022   3.14068
   D35       -0.17187   0.00007  -0.00921  -0.00024  -0.00959  -0.18147
   D36        0.89294   0.00012  -0.02472  -0.02228  -0.04728   0.84566
   D37        2.71819   0.00010  -0.02779  -0.02537  -0.05333   2.66486
   D38       -0.66445   0.00017  -0.01890  -0.01187  -0.03121  -0.69566
   D39       -2.05461   0.00001  -0.01894  -0.01753  -0.03656  -2.09117
   D40       -0.22936  -0.00001  -0.02202  -0.02063  -0.04261  -0.27197
   D41        2.67119   0.00005  -0.01312  -0.00713  -0.02049   2.65070
   D42       -1.05097  -0.00013  -0.00685   0.01121   0.00436  -1.04660
   D43        1.08102  -0.00026  -0.00403   0.00790   0.00386   1.08488
   D44        3.10810  -0.00014  -0.00642   0.00962   0.00320   3.11130
   D45       -3.12940   0.00009  -0.00755   0.01195   0.00440  -3.12500
   D46       -0.99741  -0.00004  -0.00473   0.00864   0.00390  -0.99351
   D47        1.02967   0.00008  -0.00712   0.01035   0.00323   1.03290
   D48        1.07480   0.00004  -0.00687   0.01222   0.00536   1.08016
   D49       -3.07639  -0.00009  -0.00405   0.00892   0.00485  -3.07154
   D50       -1.04932   0.00003  -0.00644   0.01063   0.00419  -1.04513
   D51        0.10593  -0.00013  -0.00950  -0.03344  -0.04297   0.06297
   D52       -3.01542  -0.00019  -0.01531  -0.03345  -0.04877  -3.06420
   D53       -2.02519  -0.00004  -0.01070  -0.03254  -0.04325  -2.06844
   D54        1.13664  -0.00010  -0.01651  -0.03256  -0.04906   1.08758
   D55        2.22978   0.00005  -0.01046  -0.03272  -0.04321   2.18657
   D56       -0.89158  -0.00001  -0.01627  -0.03274  -0.04902  -0.94059
   D57       -3.11873  -0.00007  -0.00404   0.00117  -0.00287  -3.12160
   D58       -0.00914  -0.00021  -0.00329  -0.00745  -0.01078  -0.01992
   D59        0.00554  -0.00003   0.00098   0.00119   0.00212   0.00766
   D60        3.11513  -0.00016   0.00172  -0.00743  -0.00578   3.10935
   D61        3.11808   0.00011   0.00327  -0.00013   0.00318   3.12126
   D62       -0.03033   0.00007   0.00382   0.00263   0.00646  -0.02387
   D63       -0.00778   0.00007  -0.00120  -0.00014  -0.00130  -0.00909
   D64        3.12700   0.00002  -0.00065   0.00262   0.00197   3.12897
   D65       -0.00139  -0.00002  -0.00042  -0.00183  -0.00220  -0.00359
   D66        3.09030  -0.00007   0.02176   0.01146   0.03298   3.12328
   D67       -3.11325   0.00010  -0.00114   0.00620   0.00514  -3.10811
   D68       -0.02157   0.00006   0.02105   0.01948   0.04032   0.01875
   D69        0.00726  -0.00009   0.00098  -0.00101  -0.00003   0.00723
   D70       -3.13330  -0.00004   0.00215   0.00297   0.00504  -3.12827
   D71       -3.12751  -0.00004   0.00043  -0.00378  -0.00331  -3.13082
   D72        0.01512   0.00001   0.00159   0.00020   0.00175   0.01687
   D73       -0.00358   0.00007  -0.00035   0.00171   0.00135  -0.00223
   D74       -3.08459   0.00008  -0.02672  -0.01431  -0.04124  -3.12583
   D75        3.13695   0.00002  -0.00153  -0.00236  -0.00385   3.13310
   D76        0.05595   0.00003  -0.02790  -0.01839  -0.04644   0.00950
   D77       -0.48949   0.00002   0.00208   0.01031   0.01212  -0.47736
   D78       -2.32166  -0.00004   0.00403   0.01293   0.01738  -2.30429
   D79        1.08761  -0.00013  -0.00237   0.00055  -0.00214   1.08546
   D80        2.58577   0.00001   0.03111   0.02787   0.05879   2.64456
   D81        0.75360  -0.00005   0.03307   0.03049   0.06404   0.81764
   D82       -2.12031  -0.00014   0.02667   0.01811   0.04452  -2.07579
   D83       -1.05495  -0.00006   0.00245  -0.00192   0.00050  -1.05446
   D84        3.09949  -0.00003   0.00324  -0.00108   0.00221   3.10169
   D85        1.07496  -0.00004   0.00231  -0.00091   0.00140   1.07636
   D86        1.06952  -0.00002   0.00178  -0.00196  -0.00022   1.06930
   D87       -1.05923   0.00001   0.00257  -0.00112   0.00149  -1.05774
   D88       -3.08375   0.00000   0.00165  -0.00095   0.00068  -3.08307
   D89       -3.13633  -0.00001   0.00181  -0.00151   0.00026  -3.13607
   D90        1.01811   0.00002   0.00259  -0.00067   0.00196   1.02008
   D91       -1.00641   0.00001   0.00167  -0.00050   0.00116  -1.00526
   D92       -0.10056   0.00010   0.01304   0.01715   0.03028  -0.07028
   D93        3.04984   0.00003   0.01524   0.02040   0.03580   3.08564
   D94        2.02949   0.00009   0.01209   0.01653   0.02860   2.05808
   D95       -1.10330   0.00002   0.01429   0.01978   0.03412  -1.06918
   D96       -2.23327   0.00011   0.01259   0.01640   0.02903  -2.20425
   D97        0.91712   0.00004   0.01480   0.01965   0.03455   0.95167
   D98       -3.13480   0.00000   0.00162   0.00197   0.00377  -3.13104
   D99        0.01234  -0.00002   0.00140  -0.00254  -0.00113   0.01121
   D100      -0.00088   0.00006  -0.00030  -0.00086  -0.00105  -0.00193
   D101      -3.13693   0.00003  -0.00052  -0.00537  -0.00594   3.14032
   D102       3.13733  -0.00011   0.00027  -0.00174  -0.00161   3.13573
   D103      -0.01440   0.00000  -0.00042  -0.00082  -0.00129  -0.01569
   D104       0.00245  -0.00016   0.00195   0.00074   0.00259   0.00504
   D105       3.13390  -0.00005   0.00126   0.00166   0.00291   3.13681
   D106      -0.00099   0.00006  -0.00145   0.00067  -0.00086  -0.00185
   D107      -3.10415  -0.00001   0.00576   0.00087   0.00635  -3.09779
   D108       3.13549   0.00008  -0.00124   0.00483   0.00365   3.13915
   D109       0.03233   0.00002   0.00596   0.00502   0.01086   0.04320
   D110      -0.00318   0.00021  -0.00294  -0.00035  -0.00324  -0.00641
   D111       3.13478   0.00009  -0.00164   0.00096  -0.00062   3.13416
   D112      -3.13462   0.00009  -0.00224  -0.00126  -0.00354  -3.13816
   D113       0.00333  -0.00003  -0.00094   0.00004  -0.00092   0.00241
   D114       0.00253  -0.00016   0.00266  -0.00019   0.00250   0.00503
   D115       3.10643  -0.00008  -0.00438  -0.00043  -0.00477   3.10166
   D116      -3.13531  -0.00004   0.00133  -0.00154  -0.00020  -3.13551
   D117      -0.03142   0.00005  -0.00571  -0.00178  -0.00747  -0.03889
   D118      -1.48047  -0.00016  -0.01178  -0.00116  -0.01246  -1.49293
   D119       0.95120   0.00031  -0.00627   0.01392   0.00775   0.95895
   D120       2.73971   0.00007  -0.02468  -0.00939  -0.03401   2.70570
   D121       1.70630  -0.00025  -0.00332  -0.00090  -0.00389   1.70242
   D122      -2.14521   0.00022   0.00219   0.01417   0.01632  -2.12889
   D123      -0.35670  -0.00002  -0.01622  -0.00914  -0.02544  -0.38214
   D124      -0.67055   0.00021  -0.02636  -0.01678  -0.04335  -0.71390
   D125      -3.07659  -0.00028  -0.03262  -0.03304  -0.06552   3.14108
   D126       1.40253   0.00000  -0.01387  -0.00913  -0.02290   1.37963
   D127       2.70658   0.00020  -0.04154  -0.02327  -0.06504   2.64153
   D128       0.30054  -0.00029  -0.04780  -0.03953  -0.08722   0.21332
   D129      -1.50353   0.00000  -0.02904  -0.01562  -0.04459  -1.54812
         Item               Value     Threshold  Converged?
 Maximum Force            0.000887     0.000015     NO 
 RMS     Force            0.000194     0.000010     NO 
 Maximum Displacement     0.454380     0.000060     NO 
 RMS     Displacement     0.084290     0.000040     NO 
 Predicted change in Energy=-1.666696D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384213   -2.648133    3.075850
      2          6           0       -2.815408   -3.604917    1.996171
      3          6           0       -1.737426   -2.964796    1.159943
      4          6           0       -1.672261   -1.726704    0.544770
      5          7           0       -0.504787   -3.570277    0.869617
      6          6           0        0.257459   -2.725308    0.118704
      7          7           0       -0.425863   -1.582356   -0.097237
      8          6           0       -2.046016    4.208496    2.700645
      9          6           0       -0.945348    4.845938    1.821238
     10          6           0       -0.310245    3.855946    0.881842
     11          6           0       -0.591890    2.521310    0.639648
     12          7           0        0.772326    4.149049    0.039570
     13          6           0        1.125110    3.031303   -0.663554
     14          7           0        0.309023    2.016771   -0.321609
     15          6           0        5.226606    0.279539    2.435483
     16          6           0        5.434976   -0.300674    1.020888
     17          6           0        4.176366   -0.326532    0.194316
     18          6           0        2.859297    0.001379    0.479462
     19          7           0        4.158132   -0.754251   -1.143910
     20          6           0        2.885433   -0.676605   -1.632611
     21          7           0        2.067345   -0.221100   -0.660563
     22          1           0       -4.166164   -3.158500    3.647672
     23          1           0       -3.834799   -1.756092    2.623973
     24          1           0       -2.604713   -2.327899    3.776503
     25          1           0       -3.633310   -3.937443    1.343275
     26          1           0       -2.418010   -4.508090    2.477389
     27          1           0       -2.407546   -0.940501    0.557164
     28          1           0       -0.231748   -4.501908    1.165602
     29          1           0        1.249080   -2.949555   -0.235443
     30          1           0       -2.854450    3.786549    2.091544
     31          1           0       -2.487040    4.969603    3.351827
     32          1           0       -1.636830    3.419378    3.342640
     33          1           0       -1.372169    5.678061    1.244438
     34          1           0       -0.172179    5.282973    2.468764
     35          1           0       -1.339869    1.902722    1.106711
     36          1           0        1.222982    5.055200   -0.038056
     37          1           0        1.936796    2.988884   -1.371405
     38          1           0        4.868479    1.315615    2.396244
     39          1           0        4.511037   -0.317881    3.013969
     40          1           0        6.175233    0.275981    2.980816
     41          1           0        5.831948   -1.323003    1.103677
     42          1           0        6.200520    0.286608    0.493311
     43          1           0        2.442752    0.371574    1.400643
     44          1           0        4.969509   -1.064519   -1.668861
     45          1           0        2.603110   -0.941792   -2.639638
     46          8           0       -1.650037    0.523957   -1.524711
     47          1           0       -2.249095   -0.124924   -1.940983
     48          1           0       -1.959112    1.444994   -1.624363
     49         27           0        0.174705    0.131026   -0.848272
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550704   0.000000
     3  C    2.546151   1.507009   0.000000
     4  C    3.191579   2.634584   1.384036   0.000000
     5  N    3.742848   2.570854   1.403672   2.206192   0.000000
     6  C    4.691742   3.706900   2.262985   2.214173   1.363401
     7  N    4.467236   3.766037   2.282945   1.409439   2.211982
     8  C    6.996064   7.882745   7.343372   6.325669   8.138634
     9  C    7.980176   8.657059   7.878595   6.734790   8.481294
    10  C    7.521037   7.948714   6.974003   5.756274   7.428781
    11  C    6.360447   6.656939   5.628527   4.384270   6.096548
    12  N    8.526283   8.764937   7.626329   6.384020   7.868163
    13  C    8.159236   8.163409   6.890026   5.650130   6.970512
    14  N    6.851573   6.836486   5.585603   4.323159   5.770304
    15  C    9.117431   8.941811   7.787841   7.429278   7.079681
    16  C    9.354760   8.940807   7.652467   7.264508   6.781886
    17  C    8.417567   7.929653   6.547199   6.024097   5.735077
    18  C    7.262408   6.892609   5.512814   4.850315   4.921993
    19  N    8.847606   8.161903   6.704615   6.147421   5.807504
    20  C    8.084862   7.364962   5.865578   5.159096   5.111563
    21  N    7.040650   6.507667   5.031738   4.207651   4.491581
    22  H    1.094944   2.179744   3.482109   4.230554   4.614415
    23  H    1.096794   2.202601   2.829014   3.000086   4.178278
    24  H    1.095940   2.201079   2.829172   3.416870   3.795152
    25  H    2.173980   1.098095   2.138697   3.061158   3.185407
    26  H    2.179712   1.097823   2.140237   3.468035   2.669241
    27  H    3.195882   3.055521   2.215891   1.076528   3.260957
    28  H    4.125963   2.858275   2.151700   3.187831   1.014936
    29  H    5.702887   4.682912   3.296446   3.261645   2.163909
    30  H    6.531052   7.392184   6.906249   5.846883   7.819009
    31  H    7.675350   8.687234   8.265650   7.306433   9.111545
    32  H    6.319748   7.248637   6.747738   5.857601   7.500176
    33  H    8.759446   9.424528   8.650984   7.443798   9.296483
    34  H    8.578354   9.284643   8.496394   7.422100   9.002662
    35  H    5.363500   5.770827   4.884017   3.687682   5.541416
    36  H    9.500737   9.769561   8.632472   7.397050   8.843524
    37  H    8.936843   8.797853   7.440022   6.239694   7.348884
    38  H    9.180419   9.133116   7.967957   7.447479   7.421221
    39  H    8.232185   8.094276   7.034690   6.805505   6.350969
    40  H    9.997124   9.841876   8.742334   8.457437   7.992092
    41  H    9.517513   8.987794   7.745584   7.535815   6.727498
    42  H   10.351296   9.934259   8.603896   8.126300   7.744566
    43  H    6.773364   6.619318   5.353801   4.697725   4.950572
    44  H    9.736775   8.971678   7.523042   7.032194   6.533805
    45  H    8.451416   7.612049   6.113069   5.388445   5.374274
    46  O    5.851041   5.549982   4.402999   3.057568   4.879258
    47  H    5.729197   5.285097   4.235850   3.012874   4.776248
    48  H    6.393482   6.272409   5.219938   3.853192   5.786876
    49  Co   5.982337   5.566768   4.156114   2.966987   4.136725
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349036   0.000000
     8  C    7.749197   6.632270   0.000000
     9  C    7.852970   6.728549   1.546337   0.000000
    10  C    6.649630   5.526943   2.538747   1.505292   0.000000
    11  C    5.340391   4.172606   3.034598   2.631536   1.385365
    12  N    6.894066   5.856909   3.876584   2.571070   1.402602
    13  C    5.873953   4.900213   4.770709   3.708624   2.264626
    14  N    4.762756   3.680233   4.414055   3.764230   2.283496
    15  C    6.252120   6.467746   8.270311   7.702098   6.772091
    16  C    5.787873   6.102651   8.894911   8.236304   7.092559
    17  C    4.595398   4.779395   8.097296   7.458771   6.172155
    18  C    3.786097   3.692300   6.833417   6.304398   5.006556
    19  N    4.549122   4.774337   8.826149   8.136321   6.732309
    20  C    3.764377   3.760644   8.182940   7.556615   6.089241
    21  N    3.186535   2.895935   6.916558   6.396134   4.965305
    22  H    5.675360   5.522538   7.724281   8.819328   8.468789
    23  H    4.895133   4.365319   6.227514   7.251214   6.852187
    24  H    4.661486   4.506560   6.647862   7.618431   7.203026
    25  H    4.255223   4.231929   8.409416   9.197900   8.484845
    26  H    3.987461   4.376902   8.727376   9.491949   8.771861
    27  H    3.237288   2.183411   5.589041   6.100720   5.244997
    28  H    2.119346   3.186883   9.028791   9.397942   8.363038
    29  H    1.076577   2.166510   8.409278   8.355546   7.070690
    30  H    7.482002   6.286011   1.096635   2.200009   2.818008
    31  H    8.786184   7.685875   1.094452   2.175962   3.475557
    32  H    7.193001   6.190035   1.096494   2.197244   2.829478
    33  H    8.633631   7.443739   2.175828   1.098774   2.139920
    34  H    8.357030   7.333585   2.172449   1.099127   2.138642
    35  H    4.994625   3.798772   2.890651   3.054294   2.219409
    36  H    7.841755   6.839543   4.347843   2.863987   2.152954
    37  H    6.139429   5.301122   5.825104   4.684909   3.298198
    38  H    6.540471   6.530371   7.501443   6.826008   5.963713
    39  H    5.680774   5.970886   7.973782   7.606561   6.723954
    40  H    7.226304   7.516801   9.117681   8.540012   7.699564
    41  H    5.831943   6.377276   9.757566   9.192522   8.037242
    42  H    6.673226   6.910190   9.394620   8.579878   7.435133
    43  H    4.001194   3.780270   6.046570   5.628148   4.470906
    44  H    5.306319   5.643420   9.803818   9.060895   7.654597
    45  H    4.036268   4.006095   8.755481   8.123348   6.626217
    46  O    4.110606   2.823622   5.620165   5.511033   4.323042
    47  H    4.157779   2.974506   6.353304   6.368951   5.251172
    48  H    5.034172   3.721265   5.133244   4.946343   3.848703
    49  Co   3.016709   1.964794   5.843986   5.532739   4.135638
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206970   0.000000
    13  C    2.215067   1.366820   0.000000
    14  N    1.410752   2.211722   1.346180   0.000000
    15  C    6.488872   6.368212   5.830824   5.899335   0.000000
    16  C    6.665738   6.519458   5.702137   5.783446   1.543096
    17  C    5.571786   5.625145   4.617484   4.551218   2.548168
    18  C    4.276261   4.663917   3.673463   3.347748   3.083430
    19  N    6.039296   6.075085   4.874462   4.813562   3.875876
    20  C    5.242290   5.527056   4.217391   3.951062   4.790062
    21  N    4.035207   4.611449   3.386139   2.866121   4.451637
    22  H    7.354174   9.529290   9.214006   7.909862  10.075397
    23  H    5.722776   7.923095   7.637256   6.331050   9.289154
    24  H    6.116056   8.204872   7.895995   6.645339   8.362214
    25  H    7.173619   9.300572   8.673716   7.332563   9.872891
    26  H    7.491626   9.542917   8.902903   7.605584   9.020161
    27  H    3.909929   6.023538   5.453901   4.110650   7.955932
    28  H    7.052086   8.781525   7.869952   6.708010   7.366713
    29  H    5.838263   7.119909   5.997441   5.055247   5.777682
    30  H    2.971196   4.182763   4.898761   4.354650   8.815944
    31  H    4.116023   4.718880   5.738286   5.480084   9.073959
    32  H    3.033906   4.152918   4.881445   4.379540   7.601860
    33  H    3.307519   2.896281   4.108791   4.322494   8.608511
    34  H    3.338953   2.842333   4.069938   4.322709   7.360865
    35  H    1.077158   3.262843   3.237848   2.184479   6.893400
    36  H    3.189616   1.015001   2.120610   3.185558   6.704800
    37  H    3.264539   2.166293   1.077815   2.167192   5.714525
    38  H    5.861310   5.510056   5.130181   5.354155   1.096927
    39  H    6.303830   6.540525   6.017118   5.850948   1.097085
    40  H    7.504434   7.269319   6.810064   6.953329   1.094209
    41  H    7.500651   7.528310   6.651120   6.609707   2.169859
    42  H    7.152073   6.677546   5.884851   6.194134   2.172692
    43  H    3.795989   4.348812   3.615418   3.197753   2.971399
    44  H    7.008319   6.907703   5.706645   5.747135   4.326457
    45  H    5.740629   6.037101   4.677058   4.403315   5.842195
    46  O    3.129464   4.632074   3.837944   2.741143   7.939213
    47  H    4.050745   5.596286   4.793626   3.708530   8.671975
    48  H    2.855433   4.188239   3.598883   2.677411   8.335177
    49  Co   2.918053   4.158116   3.057613   1.962511   6.027172
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505985   0.000000
    18  C    2.649245   1.386904   0.000000
    19  N    2.553902   1.405036   2.212077   0.000000
    20  C    3.698993   2.264226   2.218377   1.365511   0.000000
    21  N    3.764911   2.278136   1.405824   2.211169   1.349678
    22  H   10.356112   9.462744   8.329435   9.901190   9.152388
    23  H    9.519288   8.492681   7.245588   8.893119   8.027784
    24  H    8.737257   7.925943   6.793484   8.510165   7.882067
    25  H    9.775676   8.680428   7.642934   8.776410   7.872926
    26  H    9.027355   8.135334   7.223365   8.393495   7.726506
    27  H    7.882231   6.622425   5.350964   6.785018   5.734142
    28  H    7.055712   6.148873   5.504993   6.216899   5.672720
    29  H    5.110447   3.953978   3.436844   3.755962   3.129861
    30  H    9.304100   8.363568   7.040825   8.958980   8.169169
    31  H    9.796297   9.078541   7.843281   9.855581   9.251365
    32  H    8.321043   7.598489   6.332114   8.433854   7.872805
    33  H    9.062697   8.242823   7.121461   8.812665   8.172292
    34  H    8.044479   7.453154   6.406435   8.261421   7.854097
    35  H    7.124665   6.019210   4.652048   6.507904   5.657737
    36  H    6.895480   6.143249   5.337271   6.602101   6.177373
    37  H    5.364841   4.296409   3.633442   4.358571   3.795253
    38  H    2.196569   2.832694   3.072146   4.161926   4.912543
    39  H    2.196891   2.839458   3.042022   4.195583   4.935785
    40  H    2.172977   3.481821   4.162645   4.705682   5.745773
    41  H    1.099817   2.135613   3.313651   2.859508   4.072720
    42  H    1.099679   2.136010   3.353404   2.816954   4.054272
    43  H    3.090233   2.224409   1.076629   3.268756   3.239641
    44  H    2.834584   2.155255   3.194436   1.014973   2.120180
    45  H    4.672254   3.299238   3.268637   2.165749   1.078950
    46  O    7.573474   6.133951   4.962247   5.959333   4.692918
    47  H    8.237021   6.773972   5.654218   6.487213   5.173280
    48  H    8.044703   6.640029   5.452263   6.518296   5.288749
    49  Co   5.599158   4.160485   2.997786   4.091308   2.935217
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.126859   0.000000
    23  H    6.926736   1.767629   0.000000
    24  H    6.778958   1.773309   1.780000   0.000000
    25  H    7.093943   2.490168   2.537534   3.093420   0.000000
    26  H    6.952944   2.499399   3.098753   2.544757   1.757500
    27  H    4.693084   4.190882   2.640821   3.511109   3.331985
    28  H    5.190956   4.842008   4.759026   4.144162   3.452653
    29  H    2.880060   6.666866   5.953691   5.597668   5.225515
    30  H    6.918049   7.237115   5.653797   6.347277   7.799139
    31  H    7.986557   8.305001   6.897913   7.310796   9.202374
    32  H    6.557409   7.054009   5.668600   5.844333   7.880749
    33  H    7.089385   9.574275   7.951999   8.486808   9.878281
    34  H    6.715874   9.412768   7.936454   8.096467   9.912730
    35  H    4.386683   6.329328   4.681205   5.160017   6.278803
    36  H    5.379573  10.492491   8.891639   9.149441  10.313064
    37  H    3.290339  10.011372   8.472847   8.682997   9.293523
    38  H    4.421754  10.159160   9.232241   8.427864  10.049068
    39  H    4.413976   9.152295   8.477825   7.433406   9.067681
    40  H    5.511940  10.917181  10.220440   9.192429  10.800093
    41  H    4.301043  10.478702   9.795144   8.906798   9.822617
    42  H    4.321149  11.370439  10.460400   9.754338  10.736352
    43  H    2.177329   7.822296   6.740262   6.197480   7.449123
    44  H    3.185997  10.775472   9.819497   9.413657   9.556942
    45  H    2.173288   9.500901   8.355558   8.379115   7.983135
    46  O    3.888546   6.829710   5.213769   6.094863   5.662403
    47  H    4.503374   6.641597   5.100392   6.137525   5.218976
    48  H    4.462861   7.338773   5.640347   6.619734   6.370278
    49  Co   1.934247   7.062410   5.629726   5.929589   5.988013
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.051551   0.000000
    28  H    2.549621   4.217572   0.000000
    29  H    4.820378   4.246815   2.562339   0.000000
    30  H    8.315070   4.989894   8.742680   8.223680   0.000000
    31  H    9.518197   6.538027   9.978750   9.462566   1.767179
    32  H    8.012718   5.230814   8.334298   7.854582   1.783999
    33  H   10.313662   6.734220  10.243951   9.137655   2.548051
    34  H   10.045335   6.883510   9.871458   8.781072   3.094537
    35  H    6.643769   3.086398   6.500053   5.661151   2.610106
    36  H   10.537591   7.034448   9.741835   8.007231   4.771805
    37  H    9.485893   6.167070   8.200667   6.085097   5.965259
    38  H    9.328186   7.836632   7.833924   6.182030   8.114307
    39  H    8.115261   7.368197   6.589124   5.303277   8.482193
    40  H    9.848076   9.001001   8.195891   6.709351   9.728827
    41  H    8.949507   8.266452   6.846728   5.043966  10.126051
    42  H   10.060058   8.695325   8.047107   5.959915   9.838517
    43  H    6.971191   5.094937   5.564083   3.889926   6.340326
    44  H    9.144671   7.706588   6.848569   4.410174   9.944235
    45  H    8.007128   5.943586   5.932175   3.412427   8.632858
    46  O    6.475190   2.655685   5.874406   4.704506   5.017212
    47  H    6.225970   2.632682   5.733982   4.808808   5.650429
    48  H    7.243905   3.263547   6.792152   5.615483   4.482463
    49  Co   6.269258   3.129128   5.068034   3.319611   5.584008
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768090   0.000000
    33  H    2.487155   3.094212   0.000000
    34  H    2.497315   2.526232   1.759274   0.000000
    35  H    3.970177   2.718052   3.777988   3.826851   0.000000
    36  H    5.026221   4.720545   2.961006   2.877934   4.220997
    37  H    6.767754   5.931133   5.002355   4.945454   4.249393
    38  H    8.268520   6.902211   7.700861   6.415092   6.367980
    39  H    8.777512   7.202180   8.584560   7.321156   6.542310
    40  H    9.859144   8.428535   9.442497   8.100729   7.914248
    41  H   10.670362   9.126104  10.046592   9.030610   7.863859
    42  H   10.274982   8.908253   9.326177   8.335309   7.735991
    43  H    7.017966   5.450087   6.537341   5.665738   4.091337
    44  H   10.826729   9.426780   9.703945   9.156830   7.504436
    45  H    9.836253   8.531385   8.643572   8.517376   6.137872
    46  O    6.651689   5.663457   5.857489   6.385933   2.986901
    47  H    7.350148   6.391683   6.677615   7.280439   3.771800
    48  H    6.120789   5.354734   5.147172   5.888710   2.837559
    49  Co   6.938123   5.626603   6.127141   6.137232   3.042171
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560667   0.000000
    38  H    5.761940   5.058633   0.000000
    39  H    6.999726   6.065716   1.782599   0.000000
    40  H    7.515272   6.653271   1.769230   1.767292   0.000000
    41  H    7.951578   6.315901   3.092137   2.530671   2.489628
    42  H    6.913589   5.381339   2.540540   3.094103   2.487656
    43  H    5.049164   3.845849   2.786859   2.712189   4.054319
    44  H    7.358461   5.071084   4.711721   4.764090   4.987003
    45  H    6.681085   4.183611   5.965558   5.999393   6.769973
    46  O    5.567454   4.354852   7.647984   7.698515   9.033057
    47  H    6.519980   5.248037   8.458519   8.383804   9.764944
    48  H    5.067118   4.198295   7.924519   8.153813   9.420288
    49  Co   5.099297   3.397938   5.827662   5.824276   7.119639
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760465   0.000000
    43  H    3.800846   3.866690   0.000000
    44  H    2.915061   2.831240   4.227141   0.000000
    45  H    4.958137   4.926022   4.251413   2.560725   0.000000
    46  O    8.142468   8.109254   5.033074   6.808995   4.634732
    47  H    8.718291   8.802905   5.781557   7.284581   4.969837
    48  H    8.706585   8.509171   5.447871   7.369221   5.247989
    49  Co   6.158628   6.175313   3.203048   5.009274   3.202667
                   46         47         48         49
    46  O    0.000000
    47  H    0.976319   0.000000
    48  H    0.976610   1.627568   0.000000
    49  Co   1.985359   2.671018   2.623358   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.147225    0.505089    1.910591
      2          6           0       -5.153760   -0.732803    0.976640
      3          6           0       -3.805972   -1.004214    0.359485
      4          6           0       -2.892301   -0.160423   -0.247786
      5          7           0       -3.198040   -2.268935    0.324912
      6          6           0       -1.976420   -2.176130   -0.273330
      7          7           0       -1.753747   -0.895613   -0.634706
      8          6           0        0.223290    4.984254    1.711674
      9          6           0        1.593036    4.691127    1.056672
     10          6           0        1.596246    3.405480    0.273724
     11          6           0        0.580256    2.504565   -0.000781
     12          7           0        2.731281    2.859815   -0.343720
     13          6           0        2.403973    1.678661   -0.948652
     14          7           0        1.094141    1.432056   -0.759640
     15          6           0        3.377541   -2.562892    2.932057
     16          6           0        3.378821   -3.331285    1.593881
     17          6           0        2.517492   -2.691859    0.536887
     18          6           0        1.671906   -1.592674    0.553606
     19          7           0        2.429456   -3.192567   -0.772948
     20          6           0        1.573220   -2.418791   -1.502844
     21          7           0        1.090576   -1.433738   -0.716487
     22          1           0       -6.148665    0.661433    2.324807
     23          1           0       -4.869037    1.416156    1.366968
     24          1           0       -4.450711    0.371475    2.746115
     25          1           0       -5.894309   -0.578929    0.180574
     26          1           0       -5.483927   -1.616115    1.538748
     27          1           0       -2.965721    0.904059   -0.390611
     28          1           0       -3.614539   -3.123068    0.681396
     29          1           0       -1.305439   -3.004630   -0.422964
     30          1           0       -0.572292    5.068431    0.961626
     31          1           0        0.267309    5.934307    2.253234
     32          1           0       -0.049729    4.204102    2.432175
     33          1           0        1.870018    5.524288    0.396045
     34          1           0        2.365471    4.645402    1.837270
     35          1           0       -0.447710    2.541776    0.318863
     36          1           0        3.654957    3.280586   -0.343786
     37          1           0        3.101978    1.054888   -1.482864
     38          1           0        3.757037   -1.541062    2.809188
     39          1           0        2.371545   -2.514148    3.367018
     40          1           0        4.023546   -3.073155    3.652892
     41          1           0        3.031402   -4.360347    1.766882
     42          1           0        4.409415   -3.411715    1.218778
     43          1           0        1.451019   -0.926497    1.370029
     44          1           0        2.933162   -4.000681   -1.124236
     45          1           0        1.336555   -2.587111   -2.541975
     46          8           0       -1.167555    1.305595   -2.303209
     47          1           0       -1.972548    1.110430   -2.820021
     48          1           0       -0.813708    2.199658   -2.474118
     49         27           0       -0.112627   -0.026668   -1.276636
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1973150      0.1792231      0.1206150
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2192.5438092152 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13249 LenP2D=   52335.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999569   -0.001584    0.000278    0.029321 Ang=  -3.37 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.0185 S= 0.6263
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
     Minimum is close to point  3 DX= -7.30D-03 DF= -1.11D-08 DXR=  1.23D-02 DFR=  1.52D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.47D-05 Max=2.88D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.78D-05 Max=1.50D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.10D-05 Max=3.48D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.79D-06 Max=4.08D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=9.54D-06 Max=3.80D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=8.09D-06 Max=5.63D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.02D-06 Max=4.30D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.87D-06 Max=3.84D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.40D-06 Max=2.31D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.83D-06 Max=1.58D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.43D-06 Max=1.04D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.35D-06 Max=1.35D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.75D-06 Max=1.02D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.65D-06 Max=9.90D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.01D-06 Max=9.74D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.43D-07 Max=5.34D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.00D-07 Max=1.22D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.37D-07 Max=1.50D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.30D-07 Max=1.71D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.35D-07 Max=7.25D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.09D-07 Max=3.99D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=5.28D-08 Max=2.70D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.69D-08 Max=2.96D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.50D-08 Max=2.24D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.02D-08 Max=9.60D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.55D-08 Max=5.98D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.04D-08 Max=4.45D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.61D-09 Max=4.93D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.05D-09 Max=2.61D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=3.20D-09 Max=1.87D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=1.69D-09 Max=7.71D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
     Minimum is close to point  2 DX=  4.96D-03 DF= -2.76D-09 DXR=  4.93D-03 DFR=  2.44D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.25D-06 Max=1.08D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.12D-06 Max=5.67D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=8.93D-07 Max=4.58D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.44D-07 Max=2.46D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.42D-07 Max=3.05D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.48D-07 Max=1.95D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.83D-07 Max=1.73D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.24D-07 Max=1.99D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.56D-07 Max=1.37D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.30D-07 Max=1.15D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.95D-07 Max=1.15D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.31D-07 Max=6.28D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.11D-07 Max=4.83D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=6.60D-08 Max=3.03D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=4.87D-08 Max=2.22D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.43D-08 Max=1.70D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.72D-08 Max=1.30D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.93D-08 Max=1.08D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.66D-08 Max=7.84D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.25D-08 Max=4.56D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=6.12D-09 Max=1.78D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.95D-09 Max=1.76D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.88D-09 Max=1.56D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.50D-09 Max=1.36D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.27D-09 Max=5.95D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=9.77D-10 Max=4.41D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.55D-10 Max=2.71D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=4.03D-10 Max=1.24D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=2.23D-10 Max=1.02D-08 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=9.52D-11 Max=4.94D-09 NDo=     1
 Linear equations converged to 8.087D-10 8.087D-09 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53890138     a.u. after   11 cycles
            Convg  =    0.3742D-06                    87 Fock formations.
              S**2 =  0.9927                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9927 S= 0.6148
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9927,   after     0.7511
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13249 LenP2D=   52335.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000147414    0.000107090    0.000159188
      3        6          -0.000001476    0.000321565    0.000669796
      4        6          -0.000412889    0.000840036    0.000506996
      5        7          -0.000914459   -0.000368955   -0.001330140
      6        6           0.000071467   -0.000069654    0.000446344
      7        7           0.001574507   -0.000891486   -0.000390813
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000316568   -0.000447962    0.000595869
     10        6          -0.001193081   -0.001115199    0.000618476
     11        6          -0.000055988    0.000483169    0.000024449
     12        7           0.000893569    0.000090834   -0.000214737
     13        6           0.000527412   -0.000303149    0.000135990
     14        7          -0.000693142    0.000825657   -0.000475390
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000160088    0.000147566    0.000237435
     17        6           0.000291004   -0.001200934   -0.000337356
     18        6          -0.000378184    0.000027646    0.000139486
     19        7          -0.000020084    0.000792351    0.000075626
     20        6          -0.000163400   -0.000807776    0.000330104
     21        7           0.000436040    0.000752404   -0.000515697
     22        1           0.000002825    0.000133533   -0.000011099
     23        1          -0.000172263    0.000010263   -0.000010861
     24        1           0.000085735   -0.000029956    0.000004325
     25        1           0.000100849   -0.000309268   -0.000134675
     26        1           0.000053128    0.000068975    0.000265362
     27        1           0.000006285   -0.000010950   -0.000347351
     28        1           0.000072327   -0.000063592   -0.000077947
     29        1           0.000221914   -0.000003199    0.000253057
     30        1          -0.000431101    0.000114057   -0.000178736
     31        1           0.000017755   -0.000074754   -0.000146386
     32        1           0.000050325   -0.000184224    0.000137085
     33        1          -0.000284142    0.000251472   -0.000431165
     34        1           0.000326513    0.000045156   -0.000055593
     35        1           0.000066520    0.000049319    0.000248652
     36        1           0.000125277   -0.000034032   -0.000013218
     37        1          -0.000133730   -0.000022678   -0.000233672
     38        1           0.000112450    0.000055987    0.000079084
     39        1           0.000044526    0.000039462   -0.000002843
     40        1           0.000040372    0.000073623    0.000030904
     41        1           0.000107670   -0.000025561   -0.000106324
     42        1          -0.000005496    0.000071179    0.000091571
     43        1           0.000077341    0.000112531    0.000063996
     44        1          -0.000012026    0.000133784   -0.000097527
     45        1          -0.000024808    0.000022748    0.000009522
     46        8          -0.000266728    0.000879717    0.000230835
     47        1           0.000298265   -0.000712354    0.000245176
     48        1          -0.000199513    0.000027476   -0.000401422
     49       27          -0.000568350    0.000092771    0.000855847
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001574507 RMS     0.000399060

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001755765 RMS     0.000265622
 Search for a local minimum.
 Step number  30 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   29   30
 DE= -2.75D-04 DEPred=-1.67D-04 R= 1.65D+00
 TightC=F SS=  1.41D+00  RLast= 5.27D-01 DXNew= 4.1487D+00 1.5806D+00
 Trust test= 1.65D+00 RLast= 5.27D-01 DXMaxT set to 2.47D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00041   0.00185   0.00230   0.00231   0.00259
     Eigenvalues ---    0.00324   0.00625   0.00752   0.00899   0.01072
     Eigenvalues ---    0.01424   0.01465   0.01494   0.01616   0.01771
     Eigenvalues ---    0.01830   0.01854   0.01870   0.01881   0.01976
     Eigenvalues ---    0.02044   0.02090   0.02174   0.02258   0.02276
     Eigenvalues ---    0.02299   0.02433   0.02636   0.03592   0.03688
     Eigenvalues ---    0.03986   0.04081   0.04143   0.04562   0.04870
     Eigenvalues ---    0.05317   0.05329   0.05335   0.05346   0.05356
     Eigenvalues ---    0.05438   0.05569   0.05571   0.05620   0.05978
     Eigenvalues ---    0.08495   0.08974   0.09369   0.09467   0.09530
     Eigenvalues ---    0.09652   0.11308   0.11698   0.12085   0.12905
     Eigenvalues ---    0.12949   0.13189   0.13733   0.14305   0.15963
     Eigenvalues ---    0.15989   0.15995   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16005   0.16007
     Eigenvalues ---    0.16011   0.16024   0.16033   0.16075   0.16093
     Eigenvalues ---    0.16223   0.16312   0.16453   0.21983   0.22163
     Eigenvalues ---    0.22411   0.22751   0.22805   0.23370   0.23558
     Eigenvalues ---    0.23662   0.24152   0.24435   0.24931   0.25088
     Eigenvalues ---    0.26775   0.27366   0.28021   0.28723   0.31759
     Eigenvalues ---    0.32012   0.32254   0.33711   0.33720   0.33768
     Eigenvalues ---    0.33816   0.33847   0.34008   0.34018   0.34024
     Eigenvalues ---    0.34058   0.34091   0.34204   0.34238   0.34251
     Eigenvalues ---    0.34405   0.34737   0.36033   0.36192   0.36214
     Eigenvalues ---    0.36340   0.36365   0.36413   0.39148   0.39598
     Eigenvalues ---    0.40431   0.42709   0.42896   0.43005   0.45201
     Eigenvalues ---    0.45428   0.45531   0.45571   0.45598   0.45900
     Eigenvalues ---    0.47516   0.49464   0.49659   0.50277   0.51181
     Eigenvalues ---    0.54319   0.54793   0.549921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-5.41925009D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.73297   -2.18088   -0.59420    0.53213    0.50997
 Iteration  1 RMS(Cart)=  0.09815778 RMS(Int)=  0.02891077
 Iteration  2 RMS(Cart)=  0.10352898 RMS(Int)=  0.00606453
 Iteration  3 RMS(Cart)=  0.01011583 RMS(Int)=  0.00065215
 New curvilinear step failed, DQL= 5.74D-04 SP=-5.61D-02.
 ITry= 1 IFail=1 DXMaxC= 9.20D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09527065 RMS(Int)=  0.02600448
 Iteration  2 RMS(Cart)=  0.09405577 RMS(Int)=  0.00497446
 Iteration  3 RMS(Cart)=  0.00811563 RMS(Int)=  0.00058461
 New curvilinear step failed, DQL= 3.44D-04 SP=-1.59D-01.
 ITry= 2 IFail=1 DXMaxC= 8.80D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09280922 RMS(Int)=  0.02311592
 Iteration  2 RMS(Cart)=  0.08402446 RMS(Int)=  0.00396370
 Iteration  3 RMS(Cart)=  0.00640006 RMS(Int)=  0.00052070
 New curvilinear step failed, DQL= 2.07D-04 SP=-2.24D-01.
 ITry= 3 IFail=1 DXMaxC= 8.39D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09081030 RMS(Int)=  0.02024919
 Iteration  2 RMS(Cart)=  0.07382681 RMS(Int)=  0.00305906
 Iteration  3 RMS(Cart)=  0.00491257 RMS(Int)=  0.00046024
 New curvilinear step failed, DQL= 1.20D-04 SP=-2.72D-01.
 ITry= 4 IFail=1 DXMaxC= 7.99D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08930601 RMS(Int)=  0.01741090
 Iteration  2 RMS(Cart)=  0.06348421 RMS(Int)=  0.00226585
 Iteration  3 RMS(Cart)=  0.00364594 RMS(Int)=  0.00040323
 New curvilinear step failed, DQL= 6.72D-05 SP=-2.96D-01.
 ITry= 5 IFail=1 DXMaxC= 7.58D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08832138 RMS(Int)=  0.01461248
 Iteration  2 RMS(Cart)=  0.05283881 RMS(Int)=  0.00158474
 Iteration  3 RMS(Cart)=  0.00254950 RMS(Int)=  0.00034976
 New curvilinear step failed, DQL= 3.42D-05 SP=-3.10D-01.
 ITry= 6 IFail=1 DXMaxC= 7.17D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08787206 RMS(Int)=  0.01187545
 Iteration  2 RMS(Cart)=  0.04219669 RMS(Int)=  0.00103138
 Iteration  3 RMS(Cart)=  0.00165192 RMS(Int)=  0.00029996
 New curvilinear step failed, DQL= 1.54D-05 SP=-3.14D-01.
 ITry= 7 IFail=1 DXMaxC= 6.76D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08796274 RMS(Int)=  0.00924528
 Iteration  2 RMS(Cart)=  0.03164903 RMS(Int)=  0.00061009
 Iteration  3 RMS(Cart)=  0.00095840 RMS(Int)=  0.00025405
 New curvilinear step failed, DQL= 5.89D-06 SP=-3.03D-01.
 ITry= 8 IFail=1 DXMaxC= 6.35D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08858624 RMS(Int)=  0.00683292
 Iteration  2 RMS(Cart)=  0.02133757 RMS(Int)=  0.00032729
 Iteration  3 RMS(Cart)=  0.00046517 RMS(Int)=  0.00021235
 New curvilinear step failed, DQL= 1.78D-06 SP=-2.68D-01.
 ITry= 9 IFail=1 DXMaxC= 5.93D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08972386 RMS(Int)=  0.00494672
 Iteration  2 RMS(Cart)=  0.01187845 RMS(Int)=  0.00018822
 Iteration  3 RMS(Cart)=  0.00016145 RMS(Int)=  0.00017534
 New curvilinear step failed, DQL= 4.51D-06 SP=-1.60D-02.
 ITry=10 IFail=1 DXMaxC= 5.52D-01 DCOld= 1.00D+10 DXMaxT= 2.47D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03356956 RMS(Int)=  0.05071609 XScale=  5.00411977
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03354680 RMS(Int)=  0.03820013 XScale=  2.50353841
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03351462 RMS(Int)=  0.02598299 XScale=  1.66908511
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03360525 RMS(Int)=  0.01441598 XScale=  1.25010466
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03457482 RMS(Int)=  0.00548527 XScale=  0.99347816
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00691496 RMS(Int)=  0.01195756 XScale=  1.18914202
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00695793 RMS(Int)=  0.00947214 XScale=  1.13358329
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00703014 RMS(Int)=  0.00692268 XScale=  1.08269576
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00718159 RMS(Int)=  0.00422467 XScale=  1.03591575
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00772718 RMS(Int)=  0.00135252 XScale=  0.99316708
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00154544 RMS(Int)=  0.00353904 XScale=  1.02725436
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00157183 RMS(Int)=  0.00282264 XScale=  1.01886727
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00161446 RMS(Int)=  0.00206831 XScale=  1.01084557
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00169692 RMS(Int)=  0.00127821 XScale=  1.00341087
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00193961 RMS(Int)=  0.00066094 XScale=  0.99738134
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00038792 RMS(Int)=  0.00110136 XScale=  1.00222110
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00040037 RMS(Int)=  0.00093275 XScale=  1.00113252
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00041848 RMS(Int)=  0.00078239 XScale=  1.00018966
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00044882 RMS(Int)=  0.00067010 XScale=  0.99948656
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00052093 RMS(Int)=  0.00062860 XScale=  0.99932244
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00014811 RMS(Int)=  0.00062609 XScale=  0.99995996
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000843 RMS(Int)=  0.00062591 XScale=  0.99996797
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000866 RMS(Int)=  0.00062577 XScale=  0.99997314
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000898 RMS(Int)=  0.00062568 XScale=  0.99997438
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000953 RMS(Int)=  0.00062564 XScale=  0.99996945
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00001088 RMS(Int)=  0.00062567 XScale=  0.99995157
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000324 RMS(Int)=  0.00062569 XScale=  0.99993789
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000020 RMS(Int)=  0.00062569 XScale=  0.99993799
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00062569 XScale=  0.99993815
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00062569 XScale=  0.99993841
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00000023 RMS(Int)=  0.00062569 XScale=  0.99993881
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00000026 RMS(Int)=  0.00062569 XScale=  0.99993951
 RedQX1 iteration     6 Try  6 RMS(Cart)=  0.00000007 RMS(Int)=  0.00062569 XScale=  0.99993979
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004798 RMS(Int)=  0.00007112 XScale=  5.04379354
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004786 RMS(Int)=  0.00005410 XScale=  2.52358509
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004772 RMS(Int)=  0.00003747 XScale=  1.68353683
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004757 RMS(Int)=  0.00002207 XScale=  1.26350302
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004747 RMS(Int)=  0.00001328 XScale=  1.01136976
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000308 RMS(Int)=  0.00001324 XScale=  1.01148105
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524  -0.00017  -0.00004   0.00000  -0.00001  -6.39525
    Y1       -5.00425   0.00005  -0.00002   0.00000  -0.00002  -5.00426
    Z1        5.81251   0.00042   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00074   0.00002   0.00000   0.00000  -3.86641
    Y8        7.95290  -0.00034   0.00000   0.00000   0.00001   7.95292
    Z8        5.10348   0.00030   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00025   0.00002   0.00000   0.00001   9.87686
   Y15        0.52825   0.00019   0.00002   0.00000   0.00000   0.52826
   Z15        4.60240   0.00022   0.00000   0.00000   0.00000   4.60240
    R1        2.93041  -0.00030  -0.00381  -0.00266  -0.00611   2.92430
    R2        2.06914  -0.00007  -0.00011  -0.00058  -0.00069   2.06845
    R3        2.07264   0.00008   0.00049   0.00024   0.00073   2.07337
    R4        2.07103   0.00005  -0.00052   0.00022  -0.00030   2.07073
    R5        2.84784  -0.00033  -0.00059  -0.00039  -0.00181   2.84602
    R6        2.07510   0.00010   0.00134   0.00166   0.00301   2.07811
    R7        2.07459   0.00008   0.00007   0.00083   0.00090   2.07549
    R8        2.61545  -0.00005   0.00087  -0.00149  -0.00184   2.61361
    R9        2.65256   0.00001  -0.00071   0.00147   0.00108   2.65364
   R10        2.66345   0.00019  -0.00267   0.00051  -0.00322   2.66023
   R11        2.03434  -0.00002   0.00018  -0.00065  -0.00047   2.03387
   R12        2.57645   0.00001   0.00041   0.00093   0.00179   2.57825
   R13        1.91795   0.00006   0.00027   0.00000   0.00027   1.91822
   R14        2.54931   0.00005   0.00051  -0.00015   0.00034   2.54965
   R15        2.03444   0.00012   0.00036  -0.00003   0.00032   2.03476
   R16        3.71292  -0.00020  -0.00313   0.00223  -0.00195   3.71097
   R17        2.92215  -0.00062   0.00197  -0.00061   0.00187   2.92402
   R18        2.07234   0.00037   0.00323  -0.00120   0.00203   2.07437
   R19        2.06821  -0.00015   0.00001  -0.00024  -0.00023   2.06799
   R20        2.07207   0.00023   0.00302  -0.00171   0.00131   2.07338
   R21        2.84459  -0.00025  -0.00090  -0.00003  -0.00138   2.84321
   R22        2.07638   0.00053   0.00328  -0.00088   0.00240   2.07878
   R23        2.07705   0.00021   0.00308  -0.00128   0.00180   2.07885
   R24        2.61796  -0.00066   0.00065  -0.00098  -0.00166   2.61630
   R25        2.65053   0.00098  -0.00015  -0.00045  -0.00005   2.65048
   R26        2.66593   0.00021   0.00173  -0.00040   0.00037   2.66631
   R27        2.03553   0.00003   0.00023  -0.00014   0.00008   2.03562
   R28        2.58292  -0.00030   0.00112   0.00044   0.00234   2.58526
   R29        1.91807   0.00003   0.00033  -0.00017   0.00015   1.91823
   R30        2.54391  -0.00023  -0.00020  -0.00135  -0.00157   2.54234
   R31        2.03677   0.00005   0.00015  -0.00001   0.00013   2.03691
   R32        3.70861  -0.00009   0.00079  -0.00296  -0.00299   3.70562
   R33        2.91603  -0.00010   0.00007  -0.00042  -0.00034   2.91569
   R34        2.07289   0.00001   0.00012   0.00016   0.00028   2.07317
   R35        2.07319  -0.00005  -0.00026   0.00004  -0.00022   2.07297
   R36        2.06776   0.00005   0.00004  -0.00006  -0.00002   2.06774
   R37        2.84590  -0.00003  -0.00043   0.00005  -0.00065   2.84525
   R38        2.07835   0.00005  -0.00008   0.00014   0.00007   2.07842
   R39        2.07809  -0.00001   0.00008   0.00002   0.00010   2.07819
   R40        2.62087   0.00028  -0.00047   0.00000  -0.00088   2.61999
   R41        2.65513  -0.00027   0.00040  -0.00006   0.00043   2.65556
   R42        2.65662  -0.00007  -0.00177  -0.00079  -0.00291   2.65372
   R43        2.03453   0.00006  -0.00002  -0.00006  -0.00008   2.03445
   R44        2.58044  -0.00008   0.00017   0.00037   0.00070   2.58114
   R45        1.91802   0.00000   0.00001  -0.00009  -0.00008   1.91794
   R46        2.55052  -0.00013   0.00042  -0.00002   0.00042   2.55095
   R47        2.03892  -0.00001  -0.00002   0.00005   0.00003   2.03895
   R48        3.65520   0.00007  -0.00507  -0.00482  -0.01019   3.64501
   R49        1.84498   0.00019   0.00417  -0.00188   0.00229   1.84727
   R50        1.84552   0.00013   0.00128  -0.00080   0.00048   1.84601
   R51        3.75178   0.00017  -0.01693  -0.00593  -0.02286   3.72893
    A1        1.91556   0.00014  -0.00005   0.00050   0.00045   1.91601
    A2        1.94513   0.00004   0.00167   0.00252   0.00419   1.94932
    A3        1.94391  -0.00012  -0.00083  -0.00153  -0.00237   1.94154
    A4        1.87640  -0.00013  -0.00281  -0.00443  -0.00724   1.86917
    A5        1.88627  -0.00001   0.00115  -0.00029   0.00086   1.88713
    A6        1.89436   0.00007   0.00079   0.00307   0.00386   1.89822
    A7        1.96779  -0.00058  -0.00308   0.00067  -0.00455   1.96324
    A8        1.90456   0.00020   0.00044   0.00105   0.00210   1.90666
    A9        1.91260   0.00016   0.00016  -0.00042   0.00034   1.91294
   A10        1.90868   0.00014   0.00158  -0.00052   0.00173   1.91041
   A11        1.91107   0.00020   0.00120  -0.00184   0.00002   1.91109
   A12        1.85575  -0.00010  -0.00015   0.00110   0.00067   1.85642
   A13        2.29200   0.00005  -0.00229  -0.00052  -0.00481   2.28719
   A14        2.16482  -0.00007   0.00166   0.00148   0.00470   2.16952
   A15        1.82615   0.00002   0.00082  -0.00067   0.00031   1.82646
   A16        1.91316  -0.00018  -0.00092   0.00075   0.00002   1.91318
   A17        2.23449   0.00030   0.00187   0.00005   0.00182   2.23630
   A18        2.13466  -0.00011  -0.00085  -0.00095  -0.00191   2.13274
   A19        1.91510   0.00021  -0.00058   0.00049  -0.00041   1.91469
   A20        2.17958  -0.00002   0.00061   0.00067   0.00141   2.18099
   A21        2.18842  -0.00019   0.00000  -0.00105  -0.00091   2.18750
   A22        1.90715  -0.00030  -0.00074  -0.00093  -0.00227   1.90488
   A23        2.17371   0.00004  -0.00109   0.00001  -0.00079   2.17292
   A24        2.20232   0.00026   0.00182   0.00095   0.00307   2.20538
   A25        1.86319   0.00025   0.00137   0.00039   0.00222   1.86542
   A26        2.13380  -0.00176  -0.00372  -0.00807  -0.01461   2.11919
   A27        2.27206   0.00152   0.00134   0.00645   0.01006   2.28213
   A28        1.94708   0.00002  -0.00115   0.00284   0.00169   1.94877
   A29        1.91614  -0.00008  -0.00170   0.00034  -0.00136   1.91479
   A30        1.94338   0.00011   0.00160  -0.00136   0.00023   1.94361
   A31        1.87652  -0.00010  -0.00046  -0.00096  -0.00142   1.87510
   A32        1.90012   0.00004   0.00196  -0.00053   0.00143   1.90154
   A33        1.87810   0.00002  -0.00027  -0.00044  -0.00071   1.87739
   A34        1.96504   0.00016  -0.00043  -0.00050  -0.00234   1.96270
   A35        1.91159  -0.00012   0.00156   0.00006   0.00206   1.91365
   A36        1.90665   0.00022  -0.00016   0.00047   0.00067   1.90732
   A37        1.91172  -0.00007  -0.00385   0.00348   0.00007   1.91179
   A38        1.90961  -0.00026   0.00218  -0.00259   0.00003   1.90964
   A39        1.85604   0.00007   0.00077  -0.00096  -0.00038   1.85566
   A40        2.28752   0.00046  -0.00202  -0.00166  -0.00575   2.28177
   A41        2.16876  -0.00054   0.00185   0.00161   0.00551   2.17428
   A42        1.82683   0.00008   0.00017   0.00009   0.00029   1.82713
   A43        1.91117  -0.00025  -0.00023  -0.00020  -0.00004   1.91113
   A44        2.23778  -0.00004  -0.00068  -0.00057  -0.00153   2.23625
   A45        2.13355   0.00029   0.00050   0.00063   0.00085   2.13440
   A46        1.91478  -0.00008   0.00005  -0.00004  -0.00020   1.91457
   A47        2.18362   0.00013   0.00109   0.00041   0.00160   2.18522
   A48        2.18479  -0.00006  -0.00113  -0.00036  -0.00139   2.18339
   A49        1.90621  -0.00022   0.00021  -0.00050  -0.00102   1.90519
   A50        2.17051   0.00020  -0.00106   0.00014  -0.00056   2.16995
   A51        2.20644   0.00002   0.00082   0.00039   0.00157   2.20801
   A52        1.86574   0.00047  -0.00020   0.00063   0.00093   1.86668
   A53        2.07464   0.00055  -0.00412  -0.00184  -0.00899   2.06566
   A54        2.34267  -0.00103   0.00293   0.00135   0.00802   2.35070
   A55        1.94598   0.00010   0.00047   0.00049   0.00096   1.94694
   A56        1.94626   0.00004  -0.00091  -0.00002  -0.00093   1.94533
   A57        1.91621   0.00001   0.00047  -0.00034   0.00013   1.91634
   A58        1.89680  -0.00002   0.00011  -0.00011   0.00000   1.89680
   A59        1.87963  -0.00011  -0.00082  -0.00055  -0.00137   1.87825
   A60        1.87644  -0.00002   0.00069   0.00052   0.00120   1.87764
   A61        1.97878  -0.00009  -0.00150   0.00021  -0.00189   1.97689
   A62        1.90630   0.00008  -0.00069   0.00117   0.00056   1.90687
   A63        1.91028  -0.00004   0.00137  -0.00101   0.00061   1.91090
   A64        1.90393   0.00001  -0.00057   0.00049   0.00011   1.90404
   A65        1.90461   0.00008   0.00141  -0.00086   0.00073   1.90535
   A66        1.85591  -0.00003   0.00006   0.00000  -0.00002   1.85589
   A67        2.31414  -0.00038  -0.00116   0.00006  -0.00178   2.31235
   A68        2.13985   0.00035   0.00104   0.00020   0.00184   2.14169
   A69        1.82913   0.00002   0.00008  -0.00016  -0.00001   1.82912
   A70        1.90798  -0.00013   0.00031   0.00012   0.00053   1.90850
   A71        2.24545  -0.00003  -0.00043  -0.00011  -0.00063   2.24482
   A72        2.12976   0.00016   0.00016  -0.00001   0.00007   2.12983
   A73        1.91310   0.00002  -0.00045   0.00011  -0.00044   1.91266
   A74        2.18376   0.00005  -0.00025  -0.00027  -0.00048   2.18328
   A75        2.18628  -0.00007   0.00076   0.00015   0.00095   2.18723
   A76        1.90326   0.00006  -0.00030  -0.00044  -0.00088   1.90238
   A77        2.16994   0.00000   0.00011   0.00028   0.00047   2.17041
   A78        2.20998  -0.00006   0.00017   0.00016   0.00041   2.21039
   A79        1.87129   0.00003   0.00035   0.00037   0.00083   1.87212
   A80        2.21568   0.00019  -0.00111   0.00196   0.00000   2.21568
   A81        2.19524  -0.00021   0.00050  -0.00254  -0.00127   2.19397
   A82        1.97046   0.00027   0.00137   0.00144   0.00315   1.97361
   A83        2.18668  -0.00111   0.00215  -0.00471  -0.00221   2.18447
   A84        2.10865   0.00082  -0.00369   0.00323  -0.00012   2.10853
   A85        2.42839   0.00045   0.02388   0.02702   0.04819   2.47658
   A86        1.67422   0.00011  -0.00351  -0.00101  -0.00499   1.66923
   A87        1.59269  -0.00014  -0.00232  -0.01136  -0.01339   1.57929
   A88        1.65280  -0.00013  -0.00651  -0.00933  -0.01427   1.63853
   A89        1.53496   0.00013  -0.00581  -0.00370  -0.00879   1.52616
   A90        2.88962  -0.00010   0.01809   0.02718   0.04549   2.93512
    D1        3.13401  -0.00001   0.00205   0.00148   0.00353   3.13754
    D2        1.00955   0.00005   0.00175   0.00095   0.00288   1.01243
    D3       -1.01592  -0.00003   0.00159  -0.00072   0.00070  -1.01522
    D4        1.05737   0.00003   0.00453   0.00509   0.00962   1.06699
    D5       -1.06709   0.00009   0.00423   0.00456   0.00897  -1.05812
    D6       -3.09255   0.00001   0.00406   0.00289   0.00678  -3.08577
    D7       -1.06101   0.00000   0.00293   0.00047   0.00339  -1.05761
    D8        3.09771   0.00006   0.00263  -0.00006   0.00275   3.10046
    D9        1.07225  -0.00002   0.00247  -0.00173   0.00056   1.07281
   D10       -0.80411   0.00022   0.18820   0.18874   0.37713  -0.42698
   D11        2.31175   0.00037   0.20396   0.20605   0.40984   2.72159
   D12        1.31803   0.00019   0.18786   0.19015   0.37798   1.69600
   D13       -1.84930   0.00034   0.20361   0.20746   0.41069  -1.43862
   D14       -2.93822   0.00027   0.18925   0.19014   0.37978  -2.55844
   D15        0.17763   0.00042   0.20501   0.20745   0.41249   0.59012
   D16        3.11398  -0.00012   0.00993   0.01143   0.02026   3.13424
   D17        0.01719  -0.00021   0.00721   0.01527   0.02220   0.03939
   D18       -0.00556  -0.00025  -0.00359  -0.00342  -0.00774  -0.01330
   D19       -3.10236  -0.00034  -0.00631   0.00042  -0.00580  -3.10815
   D20       -3.11870   0.00030  -0.00907  -0.00357  -0.01191  -3.13061
   D21        0.03633  -0.00005  -0.01415  -0.01170  -0.02564   0.01068
   D22        0.00292   0.00042   0.00309   0.00986   0.01350   0.01642
   D23       -3.12524   0.00007  -0.00199   0.00173  -0.00023  -3.12547
   D24        0.00627  -0.00001   0.00284  -0.00416  -0.00067   0.00559
   D25       -2.97237  -0.00029   0.00790   0.00207   0.01066  -2.96171
   D26        3.10611   0.00009   0.00547  -0.00771  -0.00237   3.10374
   D27        0.12748  -0.00019   0.01053  -0.00148   0.00896   0.13644
   D28        0.00092  -0.00044  -0.00143  -0.01295  -0.01453  -0.01361
   D29        3.13917  -0.00033  -0.00581  -0.00574  -0.01219   3.12698
   D30        3.12899  -0.00009   0.00368  -0.00475  -0.00071   3.12828
   D31       -0.01594   0.00002  -0.00069   0.00246   0.00163  -0.01431
   D32       -0.00432   0.00027  -0.00085   0.01038   0.00926   0.00493
   D33        2.95672   0.00015  -0.00687   0.00154  -0.00681   2.94991
   D34        3.14068   0.00016   0.00362   0.00303   0.00687  -3.13564
   D35       -0.18147   0.00003  -0.00240  -0.00581  -0.00920  -0.19066
   D36        0.84566   0.00010  -0.04578  -0.06920  -0.11601   0.72965
   D37        2.66486   0.00021  -0.05102  -0.07436  -0.12600   2.53886
   D38       -0.69566   0.00008  -0.03331  -0.05010  -0.08398  -0.77963
   D39       -2.09117   0.00000  -0.03938  -0.06023  -0.09992  -2.19109
   D40       -0.27197   0.00011  -0.04462  -0.06539  -0.10992  -0.38189
   D41        2.65070  -0.00002  -0.02691  -0.04112  -0.06789   2.58281
   D42       -1.04660  -0.00016   0.00204  -0.02338  -0.02136  -1.06797
   D43        1.08488  -0.00022  -0.00206  -0.01923  -0.02140   1.06348
   D44        3.11130  -0.00008  -0.00035  -0.02009  -0.02031   3.09099
   D45       -3.12500   0.00001   0.00444  -0.02420  -0.01978   3.13841
   D46       -0.99351  -0.00005   0.00034  -0.02005  -0.01981  -1.01332
   D47        1.03290   0.00009   0.00205  -0.02090  -0.01872   1.01418
   D48        1.08016  -0.00002   0.00487  -0.02302  -0.01816   1.06200
   D49       -3.07154  -0.00009   0.00077  -0.01887  -0.01820  -3.08974
   D50       -1.04513   0.00005   0.00249  -0.01972  -0.01711  -1.06223
   D51        0.06297  -0.00014  -0.03607  -0.03072  -0.06674  -0.00378
   D52       -3.06420  -0.00011  -0.03964  -0.03456  -0.07410  -3.13830
   D53       -2.06844  -0.00005  -0.03503  -0.03294  -0.06783  -2.13628
   D54        1.08758  -0.00001  -0.03860  -0.03678  -0.07519   1.01238
   D55        2.18657   0.00006  -0.03502  -0.03228  -0.06744   2.11913
   D56       -0.94059   0.00009  -0.03859  -0.03612  -0.07480  -1.01539
   D57       -3.12160  -0.00010  -0.00126  -0.00262  -0.00371  -3.12531
   D58       -0.01992  -0.00014  -0.01389  -0.00666  -0.02051  -0.04043
   D59        0.00766  -0.00013   0.00178   0.00067   0.00260   0.01026
   D60        3.10935  -0.00017  -0.01085  -0.00337  -0.01420   3.09515
   D61        3.12126   0.00014   0.00295  -0.00026   0.00253   3.12379
   D62       -0.02387   0.00003   0.00591   0.00200   0.00785  -0.01602
   D63       -0.00909   0.00017   0.00017  -0.00324  -0.00318  -0.01226
   D64        3.12897   0.00005   0.00313  -0.00098   0.00214   3.13111
   D65       -0.00359   0.00005  -0.00311   0.00213  -0.00112  -0.00471
   D66        3.12328  -0.00010   0.01969   0.01022   0.02977  -3.13014
   D67       -3.10811   0.00009   0.00865   0.00591   0.01458  -3.09354
   D68        0.01875  -0.00006   0.03144   0.01400   0.04547   0.06422
   D69        0.00723  -0.00015  -0.00214   0.00473   0.00261   0.00983
   D70       -3.12827  -0.00014   0.00392   0.00061   0.00463  -3.12364
   D71       -3.13082  -0.00003  -0.00511   0.00247  -0.00271  -3.13354
   D72        0.01687  -0.00002   0.00095  -0.00165  -0.00069   0.01618
   D73       -0.00223   0.00006   0.00318  -0.00416  -0.00091  -0.00315
   D74       -3.12583   0.00022  -0.02514  -0.01400  -0.03892   3.11844
   D75        3.13310   0.00005  -0.00305   0.00007  -0.00300   3.13010
   D76        0.00950   0.00021  -0.03137  -0.00977  -0.04101  -0.03150
   D77       -0.47736   0.00007   0.01199   0.00945   0.02159  -0.45577
   D78       -2.30429  -0.00012   0.01641   0.01192   0.02902  -2.27526
   D79        1.08546  -0.00002  -0.00009  -0.01340  -0.01362   1.07184
   D80        2.64456  -0.00011   0.04286   0.02023   0.06300   2.70757
   D81        0.81764  -0.00030   0.04728   0.02270   0.07044   0.88808
   D82       -2.07579  -0.00020   0.03078  -0.00263   0.02779  -2.04801
   D83       -1.05446  -0.00006  -0.00345   0.00323  -0.00026  -1.05471
   D84        3.10169  -0.00006  -0.00120   0.00161   0.00048   3.10217
   D85        1.07636  -0.00005  -0.00166   0.00152  -0.00016   1.07619
   D86        1.06930   0.00001  -0.00361   0.00342  -0.00023   1.06907
   D87       -1.05774   0.00000  -0.00136   0.00180   0.00050  -1.05724
   D88       -3.08307   0.00002  -0.00182   0.00171  -0.00014  -3.08321
   D89       -3.13607   0.00002  -0.00303   0.00383   0.00076  -3.13531
   D90        1.02008   0.00001  -0.00078   0.00221   0.00150   1.02157
   D91       -1.00526   0.00002  -0.00124   0.00212   0.00086  -1.00440
   D92       -0.07028   0.00012   0.03455   0.03467   0.06935  -0.00093
   D93        3.08564  -0.00006   0.03826   0.02439   0.06285  -3.13470
   D94        2.05808   0.00017   0.03224   0.03668   0.06887   2.12696
   D95       -1.06918  -0.00001   0.03595   0.02639   0.06237  -1.00682
   D96       -2.20425   0.00019   0.03278   0.03646   0.06932  -2.13493
   D97        0.95167   0.00000   0.03649   0.02618   0.06281   1.01448
   D98       -3.13104   0.00000   0.00488  -0.00757  -0.00250  -3.13354
   D99        0.01121  -0.00001  -0.00558  -0.00605  -0.01162  -0.00041
   D100      -0.00193   0.00016   0.00164   0.00139   0.00317   0.00125
   D101       3.14032   0.00015  -0.00882   0.00291  -0.00594   3.13437
   D102       3.13573  -0.00020  -0.00631   0.00650  -0.00002   3.13571
   D103      -0.01569   0.00001  -0.00125   0.00504   0.00370  -0.01199
   D104       0.00504  -0.00033  -0.00350  -0.00134  -0.00497   0.00008
   D105       3.13681  -0.00013   0.00156  -0.00279  -0.00124   3.13557
   D106      -0.00185   0.00007   0.00079  -0.00097  -0.00029  -0.00214
   D107      -3.09779  -0.00010   0.00520   0.00403   0.00899  -3.08881
   D108       3.13915   0.00007   0.01042  -0.00237   0.00811  -3.13593
   D109       0.04320  -0.00009   0.01483   0.00264   0.01739   0.06059
   D110      -0.00641   0.00039   0.00415   0.00078   0.00499  -0.00142
   D111       3.13416   0.00015   0.00311  -0.00119   0.00203   3.13619
   D112      -3.13816   0.00018  -0.00090   0.00224   0.00126  -3.13690
   D113       0.00241  -0.00006  -0.00194   0.00027  -0.00169   0.00072
   D114       0.00503  -0.00028  -0.00300   0.00011  -0.00287   0.00216
   D115       3.10166  -0.00010  -0.00745  -0.00467  -0.01196   3.08970
   D116      -3.13551  -0.00003  -0.00194   0.00214   0.00017  -3.13534
   D117      -0.03889   0.00014  -0.00639  -0.00264  -0.00892  -0.04781
   D118      -1.49293  -0.00006  -0.00639  -0.00796  -0.01269  -1.50561
   D119       0.95895   0.00040   0.01580   0.01736   0.03228   0.99123
   D120       2.70570   0.00031  -0.02410  -0.01367  -0.03773   2.66797
   D121       1.70242  -0.00027  -0.00115  -0.00217  -0.00183   1.70059
   D122      -2.12889   0.00020   0.02104   0.02315   0.04314  -2.08575
   D123      -0.38214   0.00010  -0.01886  -0.00788  -0.02687  -0.40901
   D124      -0.71390   0.00038  -0.03620  -0.01147  -0.04898  -0.76288
   D125       3.14108  -0.00007  -0.06040  -0.03887  -0.09805   3.04303
   D126       1.37963   0.00005  -0.01932  -0.00563  -0.02493   1.35471
   D127       2.64153   0.00044  -0.04170  -0.01145  -0.05442   2.58711
   D128       0.21332  -0.00002  -0.06590  -0.03885  -0.10349   0.10983
   D129      -1.54812   0.00010  -0.02483  -0.00561  -0.03037  -1.57849
         Item               Value     Threshold  Converged?
 Maximum Force            0.001740     0.000015     NO 
 RMS     Force            0.000262     0.000010     NO 
 Maximum Displacement     0.920291     0.000060     NO 
 RMS     Displacement     0.163942     0.000040     NO 
 Predicted change in Energy=-2.628249D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384219   -2.648141    3.075851
      2          6           0       -2.567765   -3.688146    2.271823
      3          6           0       -1.571460   -3.045184    1.343294
      4          6           0       -1.550225   -1.790478    0.761805
      5          7           0       -0.407462   -3.674305    0.872957
      6          6           0        0.283207   -2.819059    0.064884
      7          7           0       -0.392688   -1.655032   -0.027801
      8          6           0       -2.046014    4.208502    2.700644
      9          6           0       -0.962536    4.843279    1.796569
     10          6           0       -0.340542    3.845455    0.857861
     11          6           0       -0.579889    2.492234    0.689626
     12          7           0        0.668836    4.145900   -0.068476
     13          6           0        1.024392    3.012335   -0.746857
     14          7           0        0.277351    1.982859   -0.308600
     15          6           0        5.226610    0.279541    2.435483
     16          6           0        5.442420   -0.201423    0.985415
     17          6           0        4.168946   -0.267167    0.184852
     18          6           0        2.849279    0.018764    0.499382
     19          7           0        4.135590   -0.687042   -1.155801
     20          6           0        2.849758   -0.650857   -1.615106
     21          7           0        2.040428   -0.224112   -0.622578
     22          1           0       -4.095023   -3.161545    3.731039
     23          1           0       -3.967970   -1.993510    2.416689
     24          1           0       -2.731572   -2.027903    3.700426
     25          1           0       -3.256263   -4.318646    1.690660
     26          1           0       -2.042959   -4.359860    2.964386
     27          1           0       -2.253953   -0.986376    0.890513
     28          1           0       -0.125551   -4.622193    1.101899
     29          1           0        1.218852   -3.053769   -0.413517
     30          1           0       -2.874421    3.795087    2.110902
     31          1           0       -2.464862    4.970360    3.365249
     32          1           0       -1.625933    3.414360    3.330477
     33          1           0       -1.401477    5.669158    1.217475
     34          1           0       -0.179339    5.289785    2.426975
     35          1           0       -1.258937    1.863368    1.240795
     36          1           0        1.075717    5.064538   -0.213198
     37          1           0        1.790959    2.972007   -1.503550
     38          1           0        4.796842    1.288483    2.465672
     39          1           0        4.567380   -0.399854    2.989724
     40          1           0        6.185407    0.312133    2.961713
     41          1           0        5.910478   -1.196613    0.999229
     42          1           0        6.153200    0.467666    0.478933
     43          1           0        2.441089    0.365713    1.433216
     44          1           0        4.945174   -0.968235   -1.699483
     45          1           0        2.553132   -0.921067   -2.616691
     46          8           0       -1.719730    0.439185   -1.319773
     47          1           0       -2.314753   -0.208155   -1.746932
     48          1           0       -2.070208    1.350853   -1.336813
     49         27           0        0.141860    0.082135   -0.771353
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547472   0.000000
     3  C    2.538797   1.506051   0.000000
     4  C    3.074724   2.629959   1.383064   0.000000
     5  N    3.842765   2.573699   1.404244   2.206142   0.000000
     6  C    4.748173   3.708629   2.263902   2.214757   1.364349
     7  N    4.423594   3.762019   2.280773   1.407734   2.211118
     8  C    6.996079   7.925476   7.394833   6.323976   8.256146
     9  C    7.976371   8.694127   7.924903   6.739648   8.585476
    10  C    7.506680   7.982165   7.016531   5.765093   7.520073
    11  C    6.323116   6.682223   5.663346   4.391854   6.171672
    12  N    8.513110   8.793456   7.663139   6.391728   7.949862
    13  C    8.129571   8.180004   6.913805   5.654354   7.027457
    14  N    6.804981   6.849348   5.606074   4.327109   5.819669
    15  C    9.117444   8.747663   7.645942   7.280911   7.058127
    16  C    9.394994   8.830354   7.576910   7.174412   6.804019
    17  C    8.430730   7.838483   6.481637   5.946618   5.746789
    18  C    7.253073   6.799051   5.444529   4.764227   4.938084
    19  N    8.848747   8.104949   6.661586   6.101088   5.803354
    20  C    8.053365   7.326862   5.833704   5.129161   5.093248
    21  N    6.998649   6.450778   4.986866   4.154853   4.486938
    22  H    1.094576   2.176956   3.476095   4.143932   4.693576
    23  H    1.097179   2.203033   2.828684   2.936896   4.229113
    24  H    1.095782   2.196394   2.817231   3.176074   4.013317
    25  H    2.173870   1.099686   2.140311   3.188255   3.033065
    26  H    2.177472   1.098301   2.139772   3.419923   2.742064
    27  H    2.968950   3.050583   2.215738   1.076280   3.261104
    28  H    4.290954   2.864538   2.153111   3.188099   1.015077
    29  H    5.790378   4.685291   3.297317   3.262679   2.164480
    30  H    6.534999   7.491242   7.005443   5.896787   7.963052
    31  H    7.679227   8.727881   8.314771   7.302288   9.229011
    32  H    6.317462   7.242471   6.758518   5.804666   7.600871
    33  H    8.749988   9.488468   8.716907   7.475020   9.402502
    34  H    8.585043   9.291496   8.519628   7.401503   9.100655
    35  H    5.313941   5.796150   4.919558   3.696602   5.614813
    36  H    9.497067   9.801008   8.671666   7.405231   8.930113
    37  H    8.907269   8.809629   7.457678   6.243125   7.392854
    38  H    9.099401   8.890549   7.784322   7.257302   7.365513
    39  H    8.263785   7.889141   6.884319   6.657518   6.320742
    40  H   10.017684   9.648637   8.605802   8.312675   7.982512
    41  H    9.633831   8.927925   7.714596   7.488066   6.787582
    42  H   10.364101   9.825500   8.529806   8.032557   7.768748
    43  H    6.761344   6.498127   5.267148   4.585906   4.974924
    44  H    9.747035   8.922637   7.485902   6.994586   6.526176
    45  H    8.404758   7.601176   6.099640   5.385875   5.340700
    46  O    5.623488   5.536568   4.388022   3.055012   4.842614
    47  H    5.509676   5.322100   4.260366   3.063007   4.745079
    48  H    6.098376   6.217824   5.172704   3.813469   5.735854
    49  Co   5.889705   5.551397   4.145759   2.953033   4.137191
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349216   0.000000
     8  C    7.858697   6.675248   0.000000
     9  C    7.953744   6.773559   1.547327   0.000000
    10  C    6.740447   5.571578   2.536984   1.504560   0.000000
    11  C    5.417109   4.213023   3.023127   2.626625   1.384485
    12  N    6.976901   5.897398   3.878448   2.574122   1.402573
    13  C    5.934091   4.930463   4.769012   3.710695   2.265448
    14  N    4.816424   3.709724   4.405345   3.761789   2.282912
    15  C    6.297484   6.433262   8.270316   7.716311   6.796899
    16  C    5.858061   6.098203   8.858109   8.193317   7.059472
    17  C    4.650324   4.772829   8.061424   7.419326   6.140202
    18  C    3.850553   3.686444   6.809064   6.283993   4.994700
    19  N    4.569073   4.765994   8.777857   8.080336   6.680878
    20  C    3.756415   3.747181   8.136809   7.507239   6.042384
    21  N    3.208455   2.884675   6.884104   6.367772   4.941872
    22  H    5.720741   5.486870   7.718662   8.810894   8.452771
    23  H    4.927984   4.344277   6.499192   7.493922   7.048524
    24  H    4.788735   4.416910   6.353133   7.346244   6.949355
    25  H    4.173698   4.271769   8.671622   9.445278   8.709049
    26  H    4.023956   4.358058   8.572421   9.339640   8.640768
    27  H    3.236908   2.180529   5.505141   6.039336   5.197000
    28  H    2.119853   3.186163   9.177437   9.527764   8.473892
    29  H    1.076749   2.168480   8.549733   8.485653   7.186613
    30  H    7.609450   6.358997   1.097709   2.202910   2.827223
    31  H    8.894905   7.726740   1.094331   2.175750   3.473491
    32  H    7.291394   6.204648   1.097187   2.198813   2.819912
    33  H    8.730204   7.497475   2.179159   1.100043   2.140279
    34  H    8.458533   7.368984   2.174521   1.100080   2.138737
    35  H    5.068145   3.839122   2.872335   3.045753   2.217827
    36  H    7.928209   6.880640   4.355282   2.870992   2.153861
    37  H    6.186255   5.325001   5.824649   4.687663   3.298859
    38  H    6.558094   6.466291   7.443549   6.801082   5.959521
    39  H    5.723756   5.939967   8.065823   7.713237   6.830460
    40  H    7.282303   7.488543   9.110771   8.542946   7.713532
    41  H    5.930558   6.402722   9.768104   9.184464   8.032291
    42  H    6.740238   6.900092   9.282078   8.456705   7.329511
    43  H    4.083082   3.774689   6.042143   5.636070   4.491894
    44  H    5.317188   5.635512   9.748664   8.994283   7.592788
    45  H    3.993217   3.989851   8.702798   8.066256   6.570053
    46  O    4.067578   2.795706   5.520685   5.448024   4.271641
    47  H    4.104741   2.956890   6.273756   6.316793   5.207131
    48  H    4.989137   3.682789   4.946494   4.821002   3.745848
    49  Co   3.022615   1.963762   5.819662   5.521088   4.129120
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206500   0.000000
    13  C    2.215334   1.368061   0.000000
    14  N    1.410949   2.211259   1.345347   0.000000
    15  C    6.454414   6.480112   5.937516   5.909861   0.000000
    16  C    6.603899   6.541942   5.731316   5.755302   1.542918
    17  C    5.515480   5.638271   4.638042   4.522236   2.546151
    18  C    4.232426   4.702132   3.720859   3.335463   3.077044
    19  N    5.979058   6.046320   4.850998   4.767823   3.875813
    20  C    5.191655   5.491572   4.183873   3.906494   4.787728
    21  N    3.995807   4.613600   3.394461   2.842137   4.444903
    22  H    7.319261   9.514695   9.185682   7.867733  10.020598
    23  H    5.880794   8.085071   7.745333   6.423508   9.471400
    24  H    5.841772   7.992699   7.699973   6.419666   8.381948
    25  H    7.386009   9.494709   8.832257   7.496161   9.677666
    26  H    7.366566   9.428682   8.805181   7.505089   8.640047
    27  H    3.865692   5.983529   5.423856   4.081878   7.742630
    28  H    7.140831   8.881458   7.938910   6.765985   7.379097
    29  H    5.933847   7.228887   6.078367   5.124944   5.940529
    30  H    2.997053   4.174617   4.896961   4.367130   8.836918
    31  H    4.105264   4.721256   5.737436   5.471934   9.056876
    32  H    2.986406   4.165813   4.879600   4.349088   7.588508
    33  H    3.323624   2.874053   4.099042   4.328530   8.629198
    34  H    3.317396   2.873178   4.087660   4.315982   7.370679
    35  H    1.077203   3.261971   3.237974   2.185196   6.782191
    36  H    3.189494   1.015082   2.121076   3.184845   6.865976
    37  H    3.265137   2.167169   1.077885   2.167332   5.879546
    38  H    5.789006   5.623804   5.246274   5.348322   1.097076
    39  H    6.336323   6.724218   6.177202   5.912749   1.096971
    40  H    7.462201   7.369692   6.905118   6.956392   1.094198
    41  H    7.471835   7.560242   6.681160   6.599362   2.170145
    42  H    7.034042   6.626259   5.855132   6.118955   2.173027
    43  H    3.768464   4.436865   3.710035   3.214163   2.961604
    44  H    6.943271   6.863063   5.667889   5.694917   4.328291
    45  H    5.691939   5.976465   4.615732   4.351925   5.840668
    46  O    3.090619   4.583746   3.805198   2.719141   7.898042
    47  H    4.029723   5.538665   4.745692   3.686237   8.637280
    48  H    2.762292   4.113797   3.561617   2.639638   8.283809
    49  Co   2.909288   4.157635   3.060316   1.960931   6.014770
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505643   0.000000
    18  C    2.647469   1.386437   0.000000
    19  N    2.555081   1.405260   2.211875   0.000000
    20  C    3.699540   2.264359   2.217984   1.365883   0.000000
    21  N    3.762938   2.276924   1.404287   2.210958   1.349903
    22  H   10.356814   9.447012   8.293449   9.886726   9.116732
    23  H    9.685843   8.612245   7.362078   8.951940   8.033648
    24  H    8.804627   7.942078   6.751402   8.516970   7.829584
    25  H    9.649662   8.591604   7.583529   8.713804   7.852659
    26  H    8.788619   7.941266   7.013030   8.284926   7.659448
    27  H    7.736881   6.501450   5.215963   6.715897   5.695487
    28  H    7.110491   6.184653   5.545370   6.224142   5.657393
    29  H    5.285019   4.101981   3.596128   3.828805   3.142875
    30  H    9.295625   8.355871   7.044029   8.938741   8.149587
    31  H    9.743513   9.030726   7.808430   9.798574   9.200391
    32  H    8.278576   7.551769   6.290683   8.375162   7.811311
    33  H    9.019783   8.205844   7.107146   8.757444   8.126444
    34  H    7.989721   7.403676   6.377445   8.196180   7.797761
    35  H    7.016891   5.925884   4.563956   6.430333   5.599899
    36  H    6.945150   6.176858   5.395657   6.582704   6.146405
    37  H    5.440475   4.358643   3.722018   4.359686   3.776061
    38  H    2.197214   2.831332   3.044911   4.177921   4.919850
    39  H    2.195979   2.836135   3.054327   4.177834   4.921147
    40  H    2.172906   3.480325   4.156788   4.706806   5.744665
    41  H    1.099852   2.135420   3.331356   2.837965   4.062094
    42  H    1.099732   2.136288   3.334340   2.841910   4.068024
    43  H    3.087096   2.223610   1.076587   3.268431   3.239243
    44  H    2.836183   2.155167   3.194050   1.014931   2.120994
    45  H    4.673440   3.299557   3.268164   2.166366   1.078968
    46  O    7.551202   6.118768   4.935779   5.964901   4.706977
    47  H    8.224324   6.765620   5.636013   6.495052   5.185126
    48  H    8.015104   6.622725   5.417326   6.534349   5.318868
    49  Co   5.591295   4.153765   2.991471   4.085256   2.929489
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.076277   0.000000
    23  H    6.961951   1.762942   0.000000
    24  H    6.686854   1.773437   1.782650   0.000000
    25  H    7.083164   2.491093   2.537697   3.092242   0.000000
    26  H    6.829698   2.496934   3.099234   2.540466   1.759597
    27  H    4.616514   4.023616   2.506269   3.034553   3.570557
    28  H    5.196961   4.980218   4.837648   4.502669   3.200022
    29  H    2.953922   6.739897   6.003111   5.795065   5.104324
    30  H    6.912424   7.246340   5.898916   6.037732   8.133576
    31  H    7.948770   8.301754   7.187112   7.011360   9.471863
    32  H    6.504408   7.035580   5.963656   5.565746   8.071329
    33  H    7.068461   9.568412   8.169545   8.196276  10.169580
    34  H    6.680584   9.405219   8.209763   7.853924  10.115906
    35  H    4.326146   6.284461   4.857684   4.833263   6.512218
    36  H    5.391482  10.486276   9.064829   8.950677  10.508799
    37  H    3.324684   9.983294   8.555109   8.516675   9.425022
    38  H    4.407159  10.023431   9.359263   8.318657   9.843426
    39  H    4.411926   9.122154   8.701741   7.512013   8.846122
    40  H    5.505955  10.878673  10.426125   9.248458  10.592677
    41  H    4.307355  10.556221  10.011392   9.092444   9.708466
    42  H    4.313557  11.347838  10.594827   9.774715  10.626149
    43  H    2.175939   7.774464   6.899941   6.134008   7.380333
    44  H    3.186062  10.771552   9.871079   9.445335   9.485879
    45  H    2.173729   9.461045   8.307215   8.310184   7.990362
    46  O    3.881344   6.642136   4.993369   5.684430   5.836146
    47  H    4.498003   6.473024   4.822485   5.758380   5.440553
    48  H    4.459594   7.081295   5.373551   6.101408   6.535713
    49  Co   1.928855   6.981703   5.600234   5.718888   6.080758
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.965585   0.000000
    28  H    2.685913   4.218287   0.000000
    29  H    4.873962   4.246761   2.562003   0.000000
    30  H    8.241536   4.973602   8.912069   8.368656   0.000000
    31  H    9.348353   6.453798  10.129768   9.603930   1.767029
    32  H    7.794000   5.070928   8.473718   7.996686   1.786347
    33  H   10.200215   6.717868  10.370788   9.252876   2.545568
    34  H    9.842639   6.786379  10.000302   8.924025   3.097981
    35  H    6.504923   3.038716   6.585314   5.749297   2.664285
    36  H   10.423169   6.994172   9.849126   8.122039   4.755684
    37  H    9.403066   6.145051   8.254287   6.150240   5.958816
    38  H    8.884558   7.574288   7.811909   6.320356   8.078193
    39  H    7.705769   7.161095   6.589054   5.462413   8.587796
    40  H    9.462216   8.786284   8.224030   6.883904   9.743475
    41  H    8.782092   8.167862   6.941094   5.239870  10.165005
    42  H    9.831556   8.541888   8.106630   6.127378   9.758739
    43  H    6.691951   4.915902   5.619308   4.073959   6.361957
    44  H    9.060287   7.650872   6.849191   4.459669   9.917375
    45  H    8.006108   5.950867   5.890805   3.344054   8.605264
    46  O    6.441221   2.683837   5.832963   4.653740   4.936083
    47  H    6.285463   2.750535   5.691413   4.728835   5.587670
    48  H    7.149357   3.233788   6.738420   5.574145   4.302066
    49  Co   6.201653   3.105388   5.070630   3.334944   5.584922
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768091   0.000000
    33  H    2.496405   3.098269   0.000000
    34  H    2.491185   2.534989   1.760805   0.000000
    35  H    3.952336   2.628124   3.808530   3.783238   0.000000
    36  H    5.034863   4.751803   2.923847   2.931965   4.220449
    37  H    6.768355   5.936215   4.987008   4.970232   4.249985
    38  H    8.191325   6.820505   7.692039   6.385476   6.205101
    39  H    8.856220   7.281584   8.694884   7.431017   6.490523
    40  H    9.833060   8.412896   9.449914   8.097713   7.796547
    41  H   10.666580   9.137466  10.032504   9.010977   7.798869
    42  H   10.142784   8.793703   9.201853   8.194434   7.580777
    43  H    7.000277   5.425358   6.552738   5.665747   3.996271
    44  H   10.762298   9.364138   9.635539   9.080260   7.426588
    45  H    9.781247   8.463411   8.588995   8.454564   6.096322
    46  O    6.560198   5.521348   5.821643   6.319750   2.965996
    47  H    7.278320   6.275123   6.645644   7.225568   3.785824
    48  H    5.946929   5.122405   5.061555   5.766860   2.750435
    49  Co   6.913843   5.572596   6.127981   6.119812   3.030472
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560325   0.000000
    38  H    5.939840   5.255884   0.000000
    39  H    7.232564   6.266376   1.782628   0.000000
    40  H    7.666442   6.806223   1.768453   1.767971   0.000000
    41  H    8.002931   6.372734   3.092950   2.529982   2.490631
    42  H    6.884120   5.406580   2.541767   3.093782   2.487856
    43  H    5.162739   3.979954   2.732589   2.744070   4.044637
    44  H    7.319569   5.051036   4.739546   4.738613   4.990418
    45  H    6.617175   4.120196   5.978859   5.980028   6.769992
    46  O    5.516604   4.332885   7.583971   7.668343   8.991020
    47  H    6.453597   5.198993   8.400044   8.356818   9.731123
    48  H    4.995078   4.191008   7.849788   8.114275   9.365439
    49  Co   5.099800   3.406904   5.796764   5.827799   7.107260
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760524   0.000000
    43  H    3.829605   3.834165   0.000000
    44  H    2.875243   2.875175   4.226544   0.000000
    45  H    4.941920   4.946913   4.250895   2.562295   0.000000
    46  O    8.140865   8.075839   4.989665   6.822460   4.667937
    47  H    8.727708   8.781653   5.749843   7.299761   4.996102
    48  H    8.697013   8.467667   5.384734   7.397654   5.308012
    49  Co   6.168235   6.152077   3.197968   5.003652   3.197799
                   46         47         48         49
    46  O    0.000000
    47  H    0.977531   0.000000
    48  H    0.976865   1.630493   0.000000
    49  Co   1.973262   2.659129   2.612018   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.076741    1.140600    1.734586
      2          6           0       -5.143712   -0.274641    1.112270
      3          6           0       -3.862264   -0.661588    0.422087
      4          6           0       -2.858283    0.113084   -0.129974
      5          7           0       -3.449843   -1.985965    0.203366
      6          6           0       -2.242444   -1.992793   -0.431920
      7          7           0       -1.852671   -0.720503   -0.654943
      8          6           0        0.808016    4.924038    1.715466
      9          6           0        2.139065    4.473729    1.067584
     10          6           0        1.990966    3.204823    0.272823
     11          6           0        0.883758    2.405434    0.045078
     12          7           0        3.035315    2.570337   -0.415636
     13          6           0        2.568634    1.431889   -1.013747
     14          7           0        1.255019    1.303012   -0.753426
     15          6           0        2.973651   -2.959837    2.961527
     16          6           0        2.999074   -3.657835    1.585755
     17          6           0        2.209966   -2.925962    0.532839
     18          6           0        1.469660   -1.754109    0.563105
     19          7           0        2.092987   -3.390465   -0.788262
     20          6           0        1.315939   -2.529160   -1.509362
     21          7           0        0.918856   -1.518794   -0.707038
     22          1           0       -6.029078    1.377497    2.219385
     23          1           0       -4.902287    1.910676    0.972779
     24          1           0       -4.284729    1.205466    2.489071
     25          1           0       -5.974144   -0.315153    0.392512
     26          1           0       -5.375628   -1.010357    1.894063
     27          1           0       -2.779710    1.186374   -0.145898
     28          1           0       -3.973378   -2.811102    0.478032
     29          1           0       -1.701106   -2.883140   -0.703259
     30          1           0        0.039514    5.131800    0.959686
     31          1           0        0.967229    5.845910    2.283235
     32          1           0        0.426803    4.167415    2.412615
     33          1           0        2.522395    5.273104    0.416315
     34          1           0        2.894302    4.326699    1.853826
     35          1           0       -0.113759    2.524416    0.433883
     36          1           0        3.992984    2.903637   -0.462250
     37          1           0        3.177403    0.755183   -1.591073
     38          1           0        3.400513   -1.950561    2.909314
     39          1           0        1.952890   -2.889535    3.357064
     40          1           0        3.567447   -3.533793    3.679337
     41          1           0        2.601308   -4.678008    1.689214
     42          1           0        4.040108   -3.764562    1.247720
     43          1           0        1.297019   -1.089612    1.392368
     44          1           0        2.525388   -4.234184   -1.150553
     45          1           0        1.075071   -2.655078   -2.553536
     46          8           0       -1.053301    1.482509   -2.179318
     47          1           0       -1.856042    1.387056   -2.728920
     48          1           0       -0.635030    2.361437   -2.261782
     49         27           0       -0.128831    0.006258   -1.252064
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1982674      0.1802534      0.1206982
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2195.6205198778 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13260 LenP2D=   52391.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.53D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998532   -0.002641    0.000026    0.054101 Ang=  -6.21 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9911 S= 0.6141
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.08D-04 Max=4.48D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.78D-05 Max=2.37D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.46D-05 Max=4.81D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.43D-05 Max=7.31D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.24D-05 Max=8.35D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.19D-05 Max=1.04D-03 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.04D-05 Max=7.13D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.10D-05 Max=6.51D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.11D-06 Max=3.12D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.53D-06 Max=1.66D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.34D-06 Max=1.77D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.01D-06 Max=2.09D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.39D-06 Max=1.40D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.19D-06 Max=9.44D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.08D-06 Max=5.31D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.62D-07 Max=3.09D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.59D-07 Max=2.31D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.64D-07 Max=1.91D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.85D-07 Max=2.00D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.60D-07 Max=1.85D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.35D-07 Max=1.21D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.82D-08 Max=6.02D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.02D-08 Max=4.32D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.10D-08 Max=2.35D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.71D-08 Max=1.06D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.81D-08 Max=8.68D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.15D-08 Max=4.52D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=9.12D-09 Max=2.69D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=3.39D-09 Max=1.43D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Minimum is close to point  2 DX= -7.56D-04 DF= -1.56D-10 DXR=  7.56D-04 DFR=  5.72D-07 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.21D-06 Max=7.84D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.35D-06 Max=2.22D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.96D-06 Max=3.31D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.15D-06 Max=1.95D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.75D-06 Max=3.16D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.85D-06 Max=1.44D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.87D-06 Max=1.07D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.81D-06 Max=1.03D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.39D-06 Max=7.24D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.14D-06 Max=6.09D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=9.60D-07 Max=5.98D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=9.31D-07 Max=5.14D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=8.30D-07 Max=5.07D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=4.34D-07 Max=1.85D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.26D-07 Max=1.54D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.85D-07 Max=1.24D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.44D-07 Max=7.51D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.34D-07 Max=4.44D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.11D-07 Max=3.91D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=6.56D-08 Max=3.63D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.64D-08 Max=2.75D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.69D-08 Max=2.05D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.46D-08 Max=9.19D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.44D-08 Max=5.56D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.75D-09 Max=3.65D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=5.26D-09 Max=2.79D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=3.86D-09 Max=2.17D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.73D-09 Max=7.71D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=1.04D-09 Max=5.37D-08 NDo=     1
 Linear equations converged to 6.194D-09 6.194D-08 after    28 iterations.
     Minimum is close to point  2 DX=  2.39D-03 DF= -8.87D-12 DXR=  2.38D-03 DFR=  5.71D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.65D-08 Max=5.24D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.49D-08 Max=2.50D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.54D-08 Max=2.83D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.10D-08 Max=2.38D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.59D-08 Max=1.24D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.70D-08 Max=1.47D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.18D-08 Max=9.97D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.05D-08 Max=1.47D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.13D-08 Max=6.17D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=6.59D-09 Max=2.50D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.03D-09 Max=2.52D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.86D-09 Max=2.40D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.84D-09 Max=2.31D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.56D-09 Max=2.28D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.60D-09 Max=1.44D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.27D-09 Max=3.99D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=9.61D-10 Max=2.44D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.83D-10 Max=1.69D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.21D-10 Max=1.26D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.21D-10 Max=1.00D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.25D-10 Max=8.52D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.46D-10 Max=6.80D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.00D-10 Max=4.16D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.29D-11 Max=4.12D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=5.31D-11 Max=3.60D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.90D-11 Max=2.38D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.05D-11 Max=6.15D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.62D-11 Max=3.58D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=6.68D-12 Max=1.87D-10 NDo=     1
 Linear equations converged to 3.565D-11 3.565D-10 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53937119     a.u. after   14 cycles
            Convg  =    0.2986D-07                   119 Fock formations.
              S**2 =  0.9356                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9356 S= 0.5888
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9356,   after     0.7508
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13260 LenP2D=   52391.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000021451    0.000206754   -0.000030024
      3        6          -0.001401192   -0.000281914   -0.000759296
      4        6          -0.000782447    0.001572875    0.001149563
      5        7           0.000287189   -0.000254789   -0.000037085
      6        6          -0.001859482   -0.000343296    0.000592459
      7        7           0.004509880   -0.001431901   -0.001507440
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000467245    0.000240974    0.000718876
     10        6          -0.001254712   -0.000404905   -0.000031848
     11        6           0.000702786   -0.000334646    0.000039748
     12        7           0.001346314   -0.000054663    0.000086078
     13        6           0.000115874    0.000117174    0.000626996
     14        7          -0.001364814   -0.000137505   -0.001045354
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000105638   -0.000040038    0.000269174
     17        6           0.000580023   -0.000987046   -0.001007233
     18        6          -0.000814924   -0.000243426    0.000881083
     19        7          -0.000055558    0.000466339    0.000536818
     20        6           0.000077113   -0.000151075    0.000595889
     21        7           0.000381970   -0.000016684   -0.002500400
     22        1           0.000235007    0.000068359    0.000218037
     23        1          -0.000010020   -0.000150790   -0.000245600
     24        1           0.000028819    0.000143048    0.000426847
     25        1           0.000345603   -0.000065313   -0.000023041
     26        1           0.000118426    0.000113304    0.000401483
     27        1          -0.000194223   -0.000321440   -0.000446050
     28        1           0.000057311    0.000014590   -0.000128726
     29        1           0.000137207   -0.000037528    0.000038876
     30        1           0.000348237    0.000231486    0.000023459
     31        1           0.000049745   -0.000060477    0.000026771
     32        1          -0.000143150    0.000155720    0.000000960
     33        1          -0.000078717   -0.000365965    0.000172235
     34        1          -0.000126886   -0.000164871   -0.000276406
     35        1          -0.000309771    0.000114053   -0.000035008
     36        1           0.000011152   -0.000039873    0.000061868
     37        1          -0.000347362   -0.000038081   -0.000367746
     38        1           0.000141742    0.000020739    0.000032385
     39        1           0.000025633    0.000043550    0.000044833
     40        1           0.000036527    0.000042649    0.000056169
     41        1           0.000085051    0.000053089   -0.000062209
     42        1          -0.000014921    0.000088290    0.000082780
     43        1           0.000125740    0.000307772    0.000058302
     44        1          -0.000102310   -0.000006912   -0.000095384
     45        1           0.000006766    0.000084759    0.000022796
     46        8          -0.001864490    0.000631040   -0.000777439
     47        1           0.001002909   -0.000015881    0.001248072
     48        1          -0.000184076   -0.000178259   -0.000963992
     49       27           0.000294278    0.001461878    0.003165680
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004509880 RMS     0.000727636

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002819817 RMS     0.000377163
 Search for a local minimum.
 Step number  31 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31
 DE= -4.70D-04 DEPred=-2.63D-04 R= 1.79D+00
 TightC=F SS=  1.41D+00  RLast= 1.06D+00 DXNew= 4.1487D+00 3.1753D+00
 Trust test= 1.79D+00 RLast= 1.06D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00041   0.00185   0.00230   0.00232   0.00259
     Eigenvalues ---    0.00323   0.00580   0.00738   0.00911   0.01013
     Eigenvalues ---    0.01422   0.01473   0.01492   0.01614   0.01774
     Eigenvalues ---    0.01837   0.01850   0.01870   0.01891   0.01994
     Eigenvalues ---    0.02042   0.02072   0.02125   0.02234   0.02245
     Eigenvalues ---    0.02284   0.02349   0.02617   0.03546   0.03638
     Eigenvalues ---    0.03976   0.04072   0.04172   0.04573   0.04835
     Eigenvalues ---    0.05310   0.05316   0.05323   0.05332   0.05361
     Eigenvalues ---    0.05426   0.05568   0.05578   0.05623   0.05959
     Eigenvalues ---    0.08190   0.09156   0.09314   0.09423   0.09512
     Eigenvalues ---    0.09699   0.10771   0.11710   0.12135   0.12887
     Eigenvalues ---    0.12932   0.13117   0.13572   0.13945   0.15962
     Eigenvalues ---    0.15987   0.15988   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16005   0.16008
     Eigenvalues ---    0.16014   0.16026   0.16051   0.16063   0.16088
     Eigenvalues ---    0.16251   0.16332   0.16432   0.21953   0.22219
     Eigenvalues ---    0.22502   0.22764   0.22821   0.23464   0.23537
     Eigenvalues ---    0.23783   0.24125   0.24486   0.24679   0.25058
     Eigenvalues ---    0.25557   0.27339   0.28021   0.28048   0.31750
     Eigenvalues ---    0.32025   0.32244   0.33712   0.33719   0.33765
     Eigenvalues ---    0.33816   0.33852   0.34006   0.34014   0.34024
     Eigenvalues ---    0.34065   0.34088   0.34196   0.34238   0.34260
     Eigenvalues ---    0.34402   0.35010   0.36035   0.36194   0.36265
     Eigenvalues ---    0.36341   0.36366   0.36503   0.39382   0.39558
     Eigenvalues ---    0.40358   0.42699   0.42842   0.43066   0.45252
     Eigenvalues ---    0.45433   0.45452   0.45571   0.45594   0.45881
     Eigenvalues ---    0.47589   0.49466   0.49693   0.50196   0.51420
     Eigenvalues ---    0.54383   0.54772   0.550071000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-1.05426572D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40816   -1.84646    0.70946    0.98429   -0.25545
 Iteration  1 RMS(Cart)=  0.03387064 RMS(Int)=  0.00157177
 Iteration  2 RMS(Cart)=  0.00109276 RMS(Int)=  0.00132586
 New curvilinear step failed, DQL= 2.39D-05 SP=-8.85D-02.
 ITry= 1 IFail=1 DXMaxC= 2.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03517640 RMS(Int)=  0.00158242
 Iteration  2 RMS(Cart)=  0.00110779 RMS(Int)=  0.00132564
 New curvilinear step failed, DQL= 2.26D-05 SP=-8.41D-02.
 ITry= 2 IFail=1 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03800339 RMS(Int)=  0.00159988
 Iteration  2 RMS(Cart)=  0.00115157 RMS(Int)=  0.00132261
 New curvilinear step failed, DQL= 2.91D-05 SP=-7.21D-02.
 ITry= 3 IFail=1 DXMaxC= 2.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04204518 RMS(Int)=  0.00163060
 Iteration  2 RMS(Cart)=  0.00125460 RMS(Int)=  0.00131675
 New curvilinear step failed, DQL= 7.55D-05 SP=-3.33D-02.
 ITry= 4 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04699574 RMS(Int)=  0.00168776
 Iteration  2 RMS(Cart)=  0.00145987 RMS(Int)=  0.00130806
 New curvilinear step failed, DQL= 1.19D-04 SP=-2.56D-02.
 ITry= 5 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05259913 RMS(Int)=  0.00178870
 Iteration  2 RMS(Cart)=  0.00179416 RMS(Int)=  0.00129651
 New curvilinear step failed, DQL= 1.49D-04 SP=-2.31D-02.
 ITry= 6 IFail=1 DXMaxC= 2.77D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05864828 RMS(Int)=  0.00195074
 Iteration  2 RMS(Cart)=  0.00226440 RMS(Int)=  0.00128212
 New curvilinear step failed, DQL= 1.65D-04 SP=-2.06D-02.
 ITry= 7 IFail=1 DXMaxC= 2.89D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06500086 RMS(Int)=  0.00218692
 Iteration  2 RMS(Cart)=  0.00286699 RMS(Int)=  0.00126487
 New curvilinear step failed, DQL= 1.71D-04 SP=-1.54D-02.
 ITry= 8 IFail=1 DXMaxC= 3.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07156901 RMS(Int)=  0.00250390
 Iteration  2 RMS(Cart)=  0.00359632 RMS(Int)=  0.00124478
 New curvilinear step failed, DQL= 1.71D-04 SP=-4.02D-03.
 ITry= 9 IFail=1 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07828435 RMS(Int)=  0.00290237
 Iteration  2 RMS(Cart)=  0.00444795 RMS(Int)=  0.00122183
 Iteration  3 RMS(Cart)=  0.00002049 RMS(Int)=  0.00122181
 New curvilinear step failed, DQL= 6.28D-05 SP=-8.79D-04.
 ITry=10 IFail=1 DXMaxC= 3.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00677940 RMS(Int)=  0.01444087 XScale=  5.01191413
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00678090 RMS(Int)=  0.01086417 XScale=  2.50599026
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00678741 RMS(Int)=  0.00730956 XScale=  1.67071349
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00680522 RMS(Int)=  0.00383101 XScale=  1.25291635
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00686159 RMS(Int)=  0.00129854 XScale=  1.00169006
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00037354 RMS(Int)=  0.00126114 XScale=  1.00128741
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000628 RMS(Int)=  0.00126099 XScale=  1.00151950
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000628 RMS(Int)=  0.00126088 XScale=  1.00175220
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000628 RMS(Int)=  0.00126080 XScale=  1.00198549
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000629 RMS(Int)=  0.00126075 XScale=  1.00221923
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000631 RMS(Int)=  0.00126073 XScale=  1.00245254
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000067 RMS(Int)=  0.00126073 XScale=  1.00244950
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00126073 XScale=  1.00244898
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00009678 RMS(Int)=  0.00014284 XScale=  5.06486306
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00009671 RMS(Int)=  0.00010878 XScale=  2.53251065
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00009663 RMS(Int)=  0.00007556 XScale=  1.68839560
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00009650 RMS(Int)=  0.00004511 XScale=  1.26633955
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00009628 RMS(Int)=  0.00002846 XScale=  1.01310438
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000166 RMS(Int)=  0.00002846 XScale=  1.01311303
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00006   0.00002   0.00000   0.00007  -6.39517
    Y1       -5.00426   0.00027   0.00002   0.00000   0.00006  -5.00420
    Z1        5.81252   0.00050   0.00000   0.00000  -0.00001   5.81251
    X8       -3.86641  -0.00060  -0.00001   0.00000  -0.00002  -3.86643
    Y8        7.95292  -0.00029  -0.00001   0.00000  -0.00003   7.95289
    Z8        5.10348   0.00058   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00021  -0.00002   0.00000  -0.00005   9.87681
   Y15        0.52826   0.00008  -0.00001   0.00000  -0.00003   0.52823
   Z15        4.60240   0.00016   0.00000   0.00000   0.00000   4.60240
    R1        2.92430  -0.00036   0.00276  -0.00312  -0.00080   2.92350
    R2        2.06845  -0.00005  -0.00017   0.00000  -0.00016   2.06829
    R3        2.07337   0.00006  -0.00012   0.00022   0.00010   2.07347
    R4        2.07073   0.00034   0.00067   0.00079   0.00146   2.07219
    R5        2.84602  -0.00037  -0.00184  -0.00165  -0.00162   2.84440
    R6        2.07811  -0.00017  -0.00113   0.00002  -0.00111   2.07699
    R7        2.07549   0.00024   0.00006   0.00094   0.00099   2.07648
    R8        2.61361   0.00024  -0.00081   0.00031   0.00191   2.61552
    R9        2.65364   0.00021  -0.00030   0.00080  -0.00002   2.65361
   R10        2.66023   0.00127   0.00273   0.00045   0.00549   2.66573
   R11        2.03387  -0.00017  -0.00012   0.00012   0.00000   2.03388
   R12        2.57825  -0.00024   0.00025   0.00023  -0.00040   2.57785
   R13        1.91822  -0.00003   0.00007   0.00007   0.00013   1.91835
   R14        2.54965  -0.00041  -0.00048  -0.00099  -0.00152   2.54813
   R15        2.03476   0.00011   0.00029   0.00029   0.00059   2.03535
   R16        3.71097   0.00018   0.00049   0.00103   0.00366   3.71463
   R17        2.92402  -0.00116  -0.00336  -0.00012  -0.00442   2.91960
   R18        2.07437  -0.00036  -0.00027   0.00073   0.00046   2.07483
   R19        2.06799  -0.00004  -0.00020   0.00011  -0.00009   2.06790
   R20        2.07338  -0.00017  -0.00039   0.00113   0.00073   2.07412
   R21        2.84321   0.00020  -0.00045   0.00105   0.00133   2.84453
   R22        2.07878  -0.00033   0.00013   0.00059   0.00073   2.07950
   R23        2.07885  -0.00032  -0.00049   0.00107   0.00058   2.07943
   R24        2.61630   0.00017  -0.00307   0.00149   0.00087   2.61717
   R25        2.65048   0.00059   0.00419  -0.00099   0.00257   2.65305
   R26        2.66631   0.00002  -0.00143   0.00044   0.00040   2.66670
   R27        2.03562   0.00011  -0.00011   0.00009  -0.00002   2.03560
   R28        2.58526  -0.00042  -0.00131   0.00099  -0.00163   2.58363
   R29        1.91823  -0.00004  -0.00016   0.00008  -0.00007   1.91815
   R30        2.54234  -0.00016  -0.00011  -0.00016  -0.00052   2.54182
   R31        2.03691   0.00001  -0.00002   0.00009   0.00007   2.03698
   R32        3.70562  -0.00063  -0.00513  -0.00443  -0.00815   3.69748
   R33        2.91569  -0.00001  -0.00020   0.00021  -0.00007   2.91562
   R34        2.07317  -0.00004  -0.00012   0.00001  -0.00011   2.07306
   R35        2.07297  -0.00002   0.00001  -0.00011  -0.00010   2.07287
   R36        2.06774   0.00006   0.00028   0.00005   0.00033   2.06806
   R37        2.84525   0.00011  -0.00001   0.00008   0.00090   2.84615
   R38        2.07842  -0.00001   0.00019  -0.00025  -0.00006   2.07836
   R39        2.07819   0.00001  -0.00016   0.00017   0.00001   2.07820
   R40        2.61999   0.00057   0.00096   0.00027   0.00248   2.62246
   R41        2.65556  -0.00056  -0.00146  -0.00039  -0.00208   2.65347
   R42        2.65372   0.00031   0.00046  -0.00075   0.00075   2.65447
   R43        2.03445   0.00010   0.00022   0.00014   0.00035   2.03481
   R44        2.58114  -0.00006   0.00002   0.00031  -0.00017   2.58097
   R45        1.91794  -0.00003   0.00001  -0.00008  -0.00007   1.91787
   R46        2.55095  -0.00041  -0.00061   0.00008  -0.00062   2.55033
   R47        2.03895  -0.00004  -0.00007  -0.00010  -0.00017   2.03879
   R48        3.64501   0.00013   0.00399  -0.00179   0.00311   3.64812
   R49        1.84727  -0.00115  -0.00104   0.00081  -0.00023   1.84704
   R50        1.84601  -0.00008  -0.00050   0.00081   0.00031   1.84632
   R51        3.72893   0.00120   0.01634  -0.01294   0.00340   3.73232
    A1        1.91601   0.00006   0.00134  -0.00167  -0.00033   1.91568
    A2        1.94932  -0.00039  -0.00210  -0.00133  -0.00343   1.94589
    A3        1.94154   0.00032   0.00038   0.00287   0.00326   1.94480
    A4        1.86917   0.00018   0.00171   0.00082   0.00252   1.87169
    A5        1.88713  -0.00029  -0.00115  -0.00299  -0.00414   1.88300
    A6        1.89822   0.00012  -0.00013   0.00216   0.00205   1.90026
    A7        1.96324  -0.00005  -0.00486  -0.00014  -0.00055   1.96269
    A8        1.90666   0.00015   0.00112   0.00199   0.00148   1.90814
    A9        1.91294  -0.00010   0.00162  -0.00180  -0.00107   1.91187
   A10        1.91041  -0.00007  -0.00053   0.00008  -0.00179   1.90862
   A11        1.91109   0.00005   0.00275  -0.00106   0.00029   1.91138
   A12        1.85642   0.00003   0.00018   0.00101   0.00177   1.85819
   A13        2.28719   0.00057  -0.00097  -0.00114   0.00224   2.28943
   A14        2.16952  -0.00054   0.00057   0.00024  -0.00258   2.16695
   A15        1.82646  -0.00003  -0.00044   0.00097   0.00008   1.82654
   A16        1.91318  -0.00022   0.00004  -0.00039  -0.00077   1.91241
   A17        2.23630   0.00010  -0.00060  -0.00079  -0.00116   2.23515
   A18        2.13274   0.00012   0.00052   0.00132   0.00209   2.13483
   A19        1.91469   0.00008   0.00120  -0.00174   0.00010   1.91479
   A20        2.18099   0.00008   0.00018   0.00162   0.00144   2.18243
   A21        2.18750  -0.00016  -0.00134   0.00012  -0.00156   2.18594
   A22        1.90488   0.00042  -0.00055   0.00186   0.00233   1.90721
   A23        2.17292  -0.00026   0.00015  -0.00174  -0.00213   2.17079
   A24        2.20538  -0.00016   0.00040  -0.00014  -0.00029   2.20510
   A25        1.86542  -0.00025  -0.00027  -0.00048  -0.00168   1.86374
   A26        2.11919  -0.00253  -0.01186  -0.00911  -0.01525   2.10395
   A27        2.28213   0.00282   0.01376   0.01081   0.02009   2.30221
   A28        1.94877  -0.00033  -0.00065  -0.00061  -0.00126   1.94751
   A29        1.91479   0.00004   0.00070  -0.00114  -0.00044   1.91435
   A30        1.94361   0.00021   0.00193   0.00080   0.00273   1.94635
   A31        1.87510   0.00011  -0.00115  -0.00037  -0.00152   1.87358
   A32        1.90154   0.00009   0.00022   0.00095   0.00117   1.90271
   A33        1.87739  -0.00011  -0.00118   0.00036  -0.00082   1.87658
   A34        1.96270   0.00036  -0.00038  -0.00038   0.00162   1.96432
   A35        1.91365  -0.00024   0.00022  -0.00093  -0.00141   1.91224
   A36        1.90732   0.00001   0.00222  -0.00028   0.00130   1.90862
   A37        1.91179  -0.00005   0.00101  -0.00016   0.00011   1.91190
   A38        1.90964  -0.00021  -0.00377   0.00164  -0.00286   1.90677
   A39        1.85566   0.00012   0.00077   0.00015   0.00122   1.85688
   A40        2.28177   0.00073   0.00247  -0.00120   0.00484   2.28661
   A41        2.17428  -0.00066  -0.00278   0.00133  -0.00508   2.16920
   A42        1.82713  -0.00006   0.00022  -0.00016   0.00012   1.82724
   A43        1.91113  -0.00013  -0.00028   0.00075  -0.00076   1.91036
   A44        2.23625  -0.00011  -0.00063  -0.00034  -0.00025   2.23600
   A45        2.13440   0.00024   0.00106  -0.00028   0.00147   2.13587
   A46        1.91457  -0.00011  -0.00082  -0.00038  -0.00082   1.91376
   A47        2.18522   0.00004   0.00012   0.00028   0.00020   2.18542
   A48        2.18339   0.00008   0.00067   0.00010   0.00058   2.18397
   A49        1.90519   0.00021  -0.00093   0.00135   0.00117   1.90636
   A50        2.16995   0.00004   0.00211  -0.00120   0.00057   2.17052
   A51        2.20801  -0.00024  -0.00117  -0.00025  -0.00175   2.20626
   A52        1.86668   0.00010   0.00178  -0.00136   0.00037   1.86704
   A53        2.06566   0.00052  -0.00044  -0.00437   0.00271   2.06837
   A54        2.35070  -0.00062  -0.00462   0.00556  -0.00351   2.34719
   A55        1.94694   0.00002   0.00005  -0.00027  -0.00022   1.94672
   A56        1.94533   0.00010   0.00158  -0.00015   0.00144   1.94676
   A57        1.91634   0.00002  -0.00031   0.00009  -0.00022   1.91612
   A58        1.89680  -0.00001   0.00052   0.00032   0.00084   1.89765
   A59        1.87825  -0.00008  -0.00070  -0.00067  -0.00137   1.87688
   A60        1.87764  -0.00005  -0.00128   0.00070  -0.00058   1.87706
   A61        1.97689   0.00001  -0.00074  -0.00123  -0.00008   1.97681
   A62        1.90687   0.00005   0.00138  -0.00038   0.00073   1.90760
   A63        1.91090  -0.00010  -0.00132   0.00031  -0.00180   1.90909
   A64        1.90404   0.00000   0.00121   0.00048   0.00110   1.90515
   A65        1.90535   0.00005   0.00028   0.00052   0.00022   1.90557
   A66        1.85589   0.00000  -0.00082   0.00040  -0.00017   1.85572
   A67        2.31235  -0.00041  -0.00374  -0.00156  -0.00324   2.30911
   A68        2.14169   0.00040   0.00372   0.00127   0.00310   2.14479
   A69        1.82912   0.00001   0.00009   0.00028   0.00016   1.82928
   A70        1.90850  -0.00026  -0.00044  -0.00009  -0.00084   1.90767
   A71        2.24482  -0.00001  -0.00077  -0.00077  -0.00130   2.24352
   A72        2.12983   0.00027   0.00113   0.00079   0.00215   2.13198
   A73        1.91266   0.00010   0.00026  -0.00035   0.00025   1.91291
   A74        2.18328   0.00008   0.00090   0.00025   0.00099   2.18427
   A75        2.18723  -0.00018  -0.00123   0.00017  -0.00122   2.18601
   A76        1.90238   0.00018   0.00022   0.00007   0.00074   1.90312
   A77        2.17041  -0.00008   0.00018  -0.00043  -0.00048   2.16993
   A78        2.21039  -0.00011  -0.00039   0.00037  -0.00026   2.21013
   A79        1.87212  -0.00004  -0.00012   0.00010  -0.00033   1.87178
   A80        2.21568  -0.00061   0.00172  -0.00204   0.00224   2.21792
   A81        2.19397   0.00067  -0.00119   0.00238  -0.00105   2.19292
   A82        1.97361   0.00015   0.00013   0.00074   0.00092   1.97453
   A83        2.18447  -0.00129  -0.02730   0.00197  -0.02528   2.15919
   A84        2.10853   0.00112   0.01827  -0.00193   0.01640   2.12493
   A85        2.47658   0.00045  -0.01485   0.01815   0.00825   2.48483
   A86        1.66923  -0.00013   0.00166  -0.00333   0.00130   1.67053
   A87        1.57929   0.00031  -0.00263   0.00017  -0.00279   1.57651
   A88        1.63853   0.00033   0.00575   0.00053   0.00153   1.64006
   A89        1.52616  -0.00024   0.01330  -0.00522   0.00623   1.53239
   A90        2.93512  -0.00055  -0.01723   0.00643  -0.01117   2.92395
    D1        3.13754   0.00009   0.00949   0.01597   0.02529  -3.12035
    D2        1.01243   0.00011   0.01261   0.01457   0.02690   1.03933
    D3       -1.01522   0.00004   0.01085   0.01324   0.02453  -0.99069
    D4        1.06699   0.00008   0.00782   0.01687   0.02451   1.09150
    D5       -1.05812   0.00010   0.01094   0.01546   0.02612  -1.03201
    D6       -3.08577   0.00003   0.00918   0.01413   0.02375  -3.06202
    D7       -1.05761  -0.00002   0.00917   0.01298   0.02199  -1.03562
    D8        3.10046  -0.00001   0.01229   0.01158   0.02359   3.12405
    D9        1.07281  -0.00007   0.01053   0.01025   0.02123   1.09404
   D10       -0.42698   0.00026  -0.14757   0.15291   0.00568  -0.42129
   D11        2.72159   0.00007  -0.17008   0.13903  -0.03003   2.69156
   D12        1.69600   0.00037  -0.14977   0.15540   0.00594   1.70195
   D13       -1.43862   0.00017  -0.17228   0.14152  -0.02977  -1.46839
   D14       -2.55844   0.00040  -0.14830   0.15606   0.00721  -2.55123
   D15        0.59012   0.00020  -0.17081   0.14218  -0.02850   0.56162
   D16        3.13424  -0.00023  -0.01938  -0.01135  -0.02872   3.10553
   D17        0.03939  -0.00047  -0.01848  -0.01489  -0.03290   0.00649
   D18       -0.01330  -0.00007  -0.00007   0.00050   0.00182  -0.01148
   D19       -3.10815  -0.00031   0.00083  -0.00304  -0.00236  -3.11052
   D20       -3.13061   0.00013   0.02115  -0.00184   0.01773  -3.11287
   D21        0.01068   0.00014   0.01624   0.00939   0.02518   0.03586
   D22        0.01642  -0.00002   0.00373  -0.01265  -0.01006   0.00636
   D23       -3.12547  -0.00002  -0.00117  -0.00143  -0.00262  -3.12809
   D24        0.00559   0.00014  -0.00360   0.01174   0.00702   0.01261
   D25       -2.96171  -0.00046  -0.01529   0.00397  -0.01273  -2.97444
   D26        3.10374   0.00036  -0.00447   0.01497   0.01081   3.11456
   D27        0.13644  -0.00024  -0.01616   0.00720  -0.00894   0.12750
   D28       -0.01361   0.00011  -0.00618   0.02061   0.01495   0.00134
   D29        3.12698  -0.00008  -0.00622   0.00749   0.00254   3.12952
   D30        3.12828   0.00010  -0.00123   0.00933   0.00749   3.13577
   D31       -0.01431  -0.00009  -0.00128  -0.00379  -0.00493  -0.01924
   D32        0.00493  -0.00015   0.00593  -0.01960  -0.01332  -0.00839
   D33        2.94991  -0.00026   0.01545  -0.01377   0.00422   2.95413
   D34       -3.13564   0.00004   0.00597  -0.00617  -0.00060  -3.13624
   D35       -0.19066  -0.00007   0.01550  -0.00035   0.01694  -0.17372
   D36        0.72965   0.00012   0.04257  -0.02733   0.01727   0.74692
   D37        2.53886   0.00068   0.04720  -0.02343   0.02507   2.56392
   D38       -0.77963   0.00014   0.02701  -0.01780   0.01127  -0.76836
   D39       -2.19109  -0.00008   0.03019  -0.03511  -0.00425  -2.19534
   D40       -0.38189   0.00048   0.03483  -0.03122   0.00355  -0.37834
   D41        2.58281  -0.00006   0.01464  -0.02558  -0.01025   2.57256
   D42       -1.06797  -0.00004  -0.02419   0.00631  -0.01787  -1.08584
   D43        1.06348  -0.00003  -0.02300   0.00518  -0.01763   1.04585
   D44        3.09099  -0.00002  -0.02070   0.00467  -0.01622   3.07477
   D45        3.13841   0.00000  -0.02280   0.00790  -0.01489   3.12352
   D46       -1.01332   0.00002  -0.02161   0.00677  -0.01466  -1.02798
   D47        1.01418   0.00002  -0.01931   0.00626  -0.01324   1.00094
   D48        1.06200  -0.00001  -0.02300   0.00768  -0.01531   1.04669
   D49       -3.08974   0.00000  -0.02181   0.00655  -0.01507  -3.10481
   D50       -1.06223   0.00001  -0.01951   0.00604  -0.01366  -1.07589
   D51       -0.00378  -0.00009  -0.00873  -0.00748  -0.01621  -0.01999
   D52       -3.13830   0.00008  -0.00220  -0.00068  -0.00299  -3.14129
   D53       -2.13628   0.00000  -0.00948  -0.00592  -0.01559  -2.15186
   D54        1.01238   0.00018  -0.00294   0.00089  -0.00236   1.01002
   D55        2.11913   0.00001  -0.00882  -0.00694  -0.01549   2.10364
   D56       -1.01539   0.00018  -0.00229  -0.00014  -0.00227  -1.01766
   D57       -3.12531   0.00002   0.00647  -0.00374   0.00268  -3.12263
   D58       -0.04043   0.00009   0.01395  -0.00125   0.01284  -0.02759
   D59        0.01026  -0.00014   0.00084  -0.00952  -0.00863   0.00163
   D60        3.09515  -0.00006   0.00832  -0.00704   0.00153   3.09668
   D61        3.12379   0.00013  -0.00722   0.00986   0.00268   3.12648
   D62       -0.01602  -0.00008  -0.01062   0.00287  -0.00768  -0.02370
   D63       -0.01226   0.00027  -0.00219   0.01520   0.01297   0.00071
   D64        3.13111   0.00006  -0.00559   0.00820   0.00261   3.13372
   D65       -0.00471  -0.00005   0.00079   0.00056   0.00130  -0.00341
   D66       -3.13014  -0.00026  -0.05653   0.00940  -0.04622   3.10683
   D67       -3.09354  -0.00010  -0.00611  -0.00175  -0.00811  -3.10164
   D68        0.06422  -0.00032  -0.06343   0.00709  -0.05563   0.00859
   D69        0.00983  -0.00031   0.00278  -0.01551  -0.01273  -0.00290
   D70       -3.12364  -0.00023  -0.00829  -0.00296  -0.01107  -3.13470
   D71       -3.13354  -0.00010   0.00619  -0.00852  -0.00238  -3.13592
   D72        0.01618  -0.00002  -0.00488   0.00403  -0.00072   0.01546
   D73       -0.00315   0.00021  -0.00218   0.00910   0.00696   0.00381
   D74        3.11844   0.00050   0.06707  -0.00201   0.06560  -3.09915
   D75        3.13010   0.00014   0.00916  -0.00380   0.00527   3.13537
   D76       -0.03150   0.00042   0.07841  -0.01490   0.06390   0.03240
   D77       -0.45577   0.00018  -0.00538   0.02166   0.01659  -0.43919
   D78       -2.27526  -0.00022  -0.00850   0.01937   0.00902  -2.26624
   D79        1.07184   0.00033   0.00458   0.01344   0.01928   1.09112
   D80        2.70757  -0.00013  -0.08121   0.03369  -0.04720   2.66036
   D81        0.88808  -0.00052  -0.08433   0.03139  -0.05477   0.83330
   D82       -2.04801   0.00003  -0.07125   0.02547  -0.04451  -2.09252
   D83       -1.05471  -0.00005  -0.00342  -0.01019  -0.01348  -1.06820
   D84        3.10217  -0.00010  -0.00547  -0.00970  -0.01538   3.08679
   D85        1.07619  -0.00006  -0.00452  -0.01014  -0.01457   1.06163
   D86        1.06907   0.00001  -0.00158  -0.01007  -0.01154   1.05753
   D87       -1.05724  -0.00003  -0.00364  -0.00958  -0.01343  -1.07067
   D88       -3.08321   0.00001  -0.00269  -0.01002  -0.01262  -3.09583
   D89       -3.13531   0.00003  -0.00238  -0.00924  -0.01150   3.13638
   D90        1.02157  -0.00002  -0.00443  -0.00875  -0.01339   1.00818
   D91       -1.00440   0.00002  -0.00348  -0.00919  -0.01258  -1.01698
   D92       -0.00093   0.00002  -0.04325   0.03174  -0.01188  -0.01280
   D93       -3.13470  -0.00007  -0.05196   0.03407  -0.01849   3.12999
   D94        2.12696   0.00009  -0.04111   0.03077  -0.01019   2.11677
   D95       -1.00682   0.00000  -0.04981   0.03310  -0.01681  -1.02363
   D96       -2.13493   0.00011  -0.04126   0.03180  -0.00967  -2.14459
   D97        1.01448   0.00002  -0.04996   0.03414  -0.01628   0.99820
   D98       -3.13354   0.00002  -0.00841   0.00553  -0.00354  -3.13708
   D99       -0.00041   0.00003   0.00127  -0.00305  -0.00181  -0.00223
   D100       0.00125   0.00010  -0.00080   0.00350   0.00222   0.00347
   D101       3.13437   0.00011   0.00888  -0.00508   0.00395   3.13832
   D102       3.13571  -0.00007   0.00695  -0.00840  -0.00080   3.13491
   D103      -0.01199   0.00003   0.00221   0.00228   0.00475  -0.00723
   D104       0.00008  -0.00013   0.00036  -0.00662  -0.00584  -0.00577
   D105       3.13557  -0.00004  -0.00439   0.00407  -0.00029   3.13528
   D106      -0.00214  -0.00003   0.00097   0.00082   0.00216   0.00002
   D107      -3.08881  -0.00031  -0.01108  -0.00785  -0.01803  -3.10683
   D108      -3.13593  -0.00004  -0.00796   0.00873   0.00058  -3.13534
   D109       0.06059  -0.00032  -0.02000   0.00007  -0.01961   0.04099
   D110      -0.00142   0.00012   0.00024   0.00740   0.00744   0.00602
   D111       3.13619   0.00008  -0.00195   0.00892   0.00663  -3.14036
   D112      -3.13690   0.00002   0.00497  -0.00331   0.00187  -3.13503
   D113       0.00072  -0.00001   0.00278  -0.00179   0.00107   0.00179
   D114       0.00216  -0.00005  -0.00073  -0.00501  -0.00585  -0.00368
   D115       3.08970   0.00017   0.01122   0.00334   0.01411   3.10380
   D116      -3.13534  -0.00002   0.00151  -0.00658  -0.00501  -3.14036
   D117      -0.04781   0.00021   0.01347   0.00177   0.01494  -0.03287
   D118      -1.50561  -0.00006   0.02032   0.00403   0.02091  -1.48470
   D119       0.99123   0.00045   0.00686   0.02212   0.03017   1.02140
   D120       2.66797   0.00054   0.05774   0.00271   0.06011   2.72808
   D121       1.70059  -0.00036   0.00608  -0.00606  -0.00287   1.69772
   D122      -2.08575   0.00015  -0.00738   0.01204   0.00639  -2.07936
   D123      -0.40901   0.00025   0.04350  -0.00738   0.03633  -0.37268
   D124      -0.76288   0.00075   0.05888   0.00755   0.06878  -0.69410
   D125       3.04303   0.00031   0.07343  -0.01086   0.06061   3.10364
   D126       1.35471   0.00013   0.02271   0.00830   0.03060   1.38531
   D127       2.58711   0.00081   0.10792   0.00267   0.11296   2.70007
   D128       0.10983   0.00037   0.12247  -0.01574   0.10479   0.21462
   D129      -1.57849   0.00019   0.07175   0.00342   0.07477  -1.50372
         Item               Value     Threshold  Converged?
 Maximum Force            0.002802     0.000015     NO 
 RMS     Force            0.000378     0.000010     NO 
 Maximum Displacement     0.215992     0.000060     NO 
 RMS     Displacement     0.034094     0.000040     NO 
 Predicted change in Energy=-4.586677D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384181   -2.648109    3.075847
      2          6           0       -2.576264   -3.698615    2.277678
      3          6           0       -1.581106   -3.068079    1.340827
      4          6           0       -1.550567   -1.815850    0.752060
      5          7           0       -0.405127   -3.696493    0.900329
      6          6           0        0.294634   -2.848765    0.092514
      7          7           0       -0.374565   -1.683136   -0.015609
      8          6           0       -2.046025    4.208486    2.700646
      9          6           0       -0.934921    4.820830    1.818903
     10          6           0       -0.336103    3.820104    0.867180
     11          6           0       -0.601321    2.473977    0.678304
     12          7           0        0.690430    4.112201   -0.044925
     13          6           0        1.017933    2.984518   -0.745139
     14          7           0        0.249121    1.963690   -0.325551
     15          6           0        5.226582    0.279525    2.435485
     16          6           0        5.443647   -0.210167    0.988570
     17          6           0        4.171522   -0.273139    0.184750
     18          6           0        2.850935    0.011519    0.502341
     19          7           0        4.138142   -0.678243   -1.159288
     20          6           0        2.851739   -0.642625   -1.616764
     21          7           0        2.042336   -0.221324   -0.622419
     22          1           0       -4.076754   -3.152997    3.756537
     23          1           0       -3.985043   -2.013873    2.412048
     24          1           0       -2.726475   -2.009282    3.677311
     25          1           0       -3.268403   -4.329903    1.702846
     26          1           0       -2.051770   -4.366417    2.975077
     27          1           0       -2.261047   -1.014567    0.859495
     28          1           0       -0.123395   -4.641313    1.142132
     29          1           0        1.239211   -3.087438   -0.366690
     30          1           0       -2.889740    3.850138    2.096303
     31          1           0       -2.434549    4.968881    3.384973
     32          1           0       -1.664972    3.379097    3.310222
     33          1           0       -1.341775    5.671114    1.251078
     34          1           0       -0.141463    5.228750    2.463013
     35          1           0       -1.300170    1.852607    1.212960
     36          1           0        1.119137    5.023514   -0.171539
     37          1           0        1.782580    2.939920   -1.503585
     38          1           0        4.814995    1.296129    2.459140
     39          1           0        4.553066   -0.386076    2.989180
     40          1           0        6.182718    0.298398    2.967556
     41          1           0        5.907997   -1.206964    1.008021
     42          1           0        6.158738    0.454125    0.481836
     43          1           0        2.444675    0.352182    1.439542
     44          1           0        4.946963   -0.954608   -1.706497
     45          1           0        2.554918   -0.908937   -2.619238
     46          8           0       -1.727581    0.378034   -1.330941
     47          1           0       -2.305962   -0.314557   -1.706602
     48          1           0       -2.081741    1.280651   -1.451111
     49         27           0        0.137829    0.060333   -0.765103
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547051   0.000000
     3  C    2.537272   1.505192   0.000000
     4  C    3.074863   2.631419   1.384072   0.000000
     5  N    3.834938   2.571172   1.404232   2.206996   0.000000
     6  C    4.740698   3.706648   2.263799   2.215103   1.364138
     7  N    4.421092   3.764146   2.283358   1.410641   2.212122
     8  C    6.996023   7.936139   7.417119   6.350991   8.271782
     9  C    7.960141   8.688235   7.929755   6.750015   8.583080
    10  C    7.483768   7.971133   7.015800   5.766468   7.516987
    11  C    6.303038   6.675274   5.666860   4.394215   6.177579
    12  N    8.487843   8.779215   7.657455   6.387413   7.941628
    13  C    8.105864   8.168227   6.909428   5.646444   7.026277
    14  N    6.785211   6.842609   5.607606   4.322620   5.828250
    15  C    9.117365   8.759846   7.664813   7.290697   7.062690
    16  C    9.393127   8.840251   7.592029   7.180054   6.809583
    17  C    8.431345   7.851551   6.499303   5.953495   5.759959
    18  C    7.250739   6.809655   5.461682   4.772301   4.950726
    19  N    8.854495   8.125185   6.683688   6.108094   5.830365
    20  C    8.057870   7.346358   5.854938   5.134986   5.125334
    21  N    7.000967   6.467888   5.008760   4.164211   4.515045
    22  H    1.094490   2.176280   3.474353   4.146862   4.683391
    23  H    1.097234   2.200243   2.835098   2.953210   4.234655
    24  H    1.096556   2.198950   2.809285   3.158681   3.993365
    25  H    2.174159   1.099097   2.137809   3.189893   3.040327
    26  H    2.176707   1.098826   2.139622   3.420293   2.732181
    27  H    2.973568   3.052003   2.216058   1.076281   3.261723
    28  H    4.283087   2.862640   2.153941   3.189391   1.015148
    29  H    5.780988   4.682315   3.296995   3.263648   2.163362
    30  H    6.590235   7.557436   7.081313   5.975265   8.034631
    31  H    7.682181   8.739089   8.336644   7.331182   9.240169
    32  H    6.271987   7.210451   6.741782   5.791783   7.580156
    33  H    8.758463   9.506297   8.742930   7.506480   9.420849
    34  H    8.540239   9.255292   8.495248   7.385074   9.064847
    35  H    5.298103   5.794662   4.930358   3.705766   5.629507
    36  H    9.469910   9.784180   8.663282   7.399815   8.916883
    37  H    8.882156   8.795886   7.449907   6.230181   7.389644
    38  H    9.119420   8.922505   7.823494   7.288272   7.389577
    39  H    8.253738   7.893446   6.894801   6.656072   6.317107
    40  H   10.010953   9.652554   8.617214   8.317581   7.976985
    41  H    9.627947   8.933254   7.724064   7.487752   6.787112
    42  H   10.364364   9.837202   8.546869   8.041094   7.777345
    43  H    6.756834   6.505479   5.283450   4.597277   4.980351
    44  H    9.754318   8.944393   7.507904   7.000295   6.554261
    45  H    8.410209   7.621753   6.119698   5.389169   5.377703
    46  O    5.596575   5.510124   4.362968   3.030405   4.830033
    47  H    5.429535   5.234444   4.170626   2.978175   4.674051
    48  H    6.133911   6.240314   5.192014   3.837243   5.754326
    49  Co   5.873084   5.545675   4.144471   2.944916   4.145143
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348410   0.000000
     8  C    7.879456   6.699480   0.000000
     9  C    7.957068   6.780930   1.544988   0.000000
    10  C    6.743275   5.573728   2.536981   1.505262   0.000000
    11  C    5.429316   4.220725   3.030769   2.630585   1.384945
    12  N    6.973564   5.892454   3.877579   2.572504   1.403932
    13  C    5.937341   4.925268   4.770678   3.709446   2.265213
    14  N    4.830795   3.712734   4.411878   3.763494   2.282842
    15  C    6.292840   6.421274   8.270300   7.679046   6.777813
    16  C    5.854695   6.085196   8.862894   8.166181   7.047221
    17  C    4.655386   4.763942   8.066758   7.395589   6.126911
    18  C    3.857960   3.680215   6.813758   6.260632   4.979522
    19  N    4.588107   4.762598   8.776282   8.052664   6.660373
    20  C    3.785165   3.749054   8.133966   7.482777   6.020653
    21  N    3.235589   2.889035   6.883362   6.344086   4.920266
    22  H    5.711975   5.485962   7.709098   8.786778   8.424072
    23  H    4.938919   4.363308   6.523866   7.507879   7.052423
    24  H    4.762625   4.390388   6.330682   7.301629   6.898729
    25  H    4.181169   4.281677   8.682966   9.444286   8.701686
    26  H    4.014729   4.353989   8.579296   9.326822   8.625884
    27  H    3.237908   2.184400   5.542233   6.060605   5.203798
    28  H    2.118885   3.186575   9.189364   9.520963   8.468555
    29  H    1.077060   2.167856   8.569238   8.487896   7.191536
    30  H    7.683145   6.434547   1.097952   2.200117   2.834204
    31  H    8.910910   7.749634   1.094283   2.173333   3.473103
    32  H    7.278734   6.192939   1.097575   2.199000   2.815819
    33  H    8.752625   7.524957   2.176349   1.100426   2.141259
    34  H    8.429454   7.346568   2.173652   1.100386   2.137486
    35  H    5.089371   3.855853   2.884385   3.051381   2.218115
    36  H    7.919742   6.872745   4.351088   2.867419   2.155193
    37  H    6.186307   5.314132   5.826065   4.686317   3.299101
    38  H    6.573791   6.475488   7.457462   6.774581   5.953033
    39  H    5.708744   5.915460   8.046195   7.655026   6.789610
    40  H    7.269115   7.471527   9.114397   8.510733   7.701235
    41  H    5.919755   6.383192   9.770288   9.155182   8.017483
    42  H    6.741541   6.891980   9.291743   8.436579   7.325385
    43  H    4.084510   3.769363   6.052095   5.615550   4.481831
    44  H    5.335582   5.631032   9.745888   8.965528   7.571821
    45  H    4.028079   3.995015   8.698152   8.044023   6.548048
    46  O    4.065441   2.794490   5.570230   5.503478   4.314603
    47  H    4.052423   2.909083   6.320548   6.378178   5.253582
    48  H    5.008195   3.709333   5.080411   4.953893   3.856235
    49  Co   3.036931   1.965699   5.829907   5.521795   4.126117
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208044   0.000000
    13  C    2.215587   1.367197   0.000000
    14  N    1.411158   2.211245   1.345071   0.000000
    15  C    6.470530   6.435722   5.928413   5.935896   0.000000
    16  C    6.621370   6.507231   5.727015   5.782359   1.542880
    17  C    5.529039   5.603745   4.628406   4.544122   2.546449
    18  C    4.244141   4.667213   3.708750   3.356459   3.074504
    19  N    5.981283   6.006403   4.829393   4.774873   3.876134
    20  C    5.186923   5.454384   4.156770   3.903042   4.786540
    21  N    3.993175   4.576089   3.367772   2.842189   4.443091
    22  H    7.294997   9.484738   9.159149   7.845835  10.003972
    23  H    5.881857   8.088606   7.744773   6.422118   9.492854
    24  H    5.797408   7.937433   7.649621   6.376644   8.368506
    25  H    7.379417   9.486632   8.824175   7.489772   9.692697
    26  H    7.360025   9.408881   8.792004   7.500567   8.651610
    27  H    3.867487   5.984392   5.414724   4.071276   7.760349
    28  H    7.146390   8.871044   7.938370   6.776350   7.383067
    29  H    5.950539   7.227690   6.087762   5.147414   5.923493
    30  H    3.023475   4.179851   4.908462   4.390502   8.873500
    31  H    4.112338   4.718431   5.737173   5.477339   9.032415
    32  H    2.979528   4.164417   4.878485   4.345799   7.606972
    33  H    3.331370   2.870486   4.095229   4.331477   8.579940
    34  H    3.314427   2.868532   4.083260   4.311526   7.301472
    35  H    1.077194   3.263515   3.238669   2.186242   6.824049
    36  H    3.190979   1.015043   2.120558   3.184834   6.795081
    37  H    3.265077   2.166731   1.077922   2.166169   5.869849
    38  H    5.821957   5.586827   5.247451   5.389560   1.097017
    39  H    6.331489   6.660349   6.148431   5.918850   1.096917
    40  H    7.483115   7.333850   6.904661   6.987512   1.094372
    41  H    7.485269   7.524973   6.674939   6.622261   2.170629
    42  H    7.058102   6.600105   5.859712   6.152580   2.171669
    43  H    3.789405   4.406673   3.706429   3.245455   2.955704
    44  H    6.944489   6.822862   5.646078   5.700281   4.330969
    45  H    5.681525   5.942661   4.586236   4.339319   5.839560
    46  O    3.114242   4.630834   3.830767   2.726255   7.909239
    47  H    4.045924   5.597832   4.780857   3.691363   8.616789
    48  H    2.854834   4.204755   3.606874   2.677003   8.337834
    49  Co   2.907825   4.152308   3.053824   1.956620   6.015582
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506119   0.000000
    18  C    2.647210   1.387748   0.000000
    19  N    2.556703   1.404158   2.212167   0.000000
    20  C    3.700375   2.263581   2.217772   1.365791   0.000000
    21  N    3.763553   2.277639   1.404683   2.211200   1.349575
    22  H   10.342143   9.438501   8.282320   9.888087   9.120217
    23  H    9.704630   8.632530   7.381043   8.973544   8.053151
    24  H    8.787322   7.924301   6.728415   8.502195   7.810983
    25  H    9.663448   8.608974   7.598385   8.739757   7.878577
    26  H    8.797835   7.954258   7.022626   8.307263   7.680888
    27  H    7.747647   6.510219   5.226162   6.718498   5.693047
    28  H    7.116923   6.200309   5.559210   6.258047   5.696704
    29  H    5.271878   4.101563   3.599501   3.851783   3.184344
    30  H    9.335871   8.397433   7.087387   8.971969   8.181465
    31  H    9.727860   9.019999   7.798804   9.784711   9.189734
    32  H    8.294899   7.561221   6.294298   8.373449   7.800648
    33  H    8.983337   8.177264   7.083109   8.726608   8.103911
    34  H    7.934057   7.352762   6.325992   8.144240   7.750928
    35  H    7.055810   5.959482   4.596330   6.450426   5.609979
    36  H    6.887573   6.123605   5.345403   6.526873   6.098829
    37  H    5.434822   4.345258   3.706839   4.331087   3.740393
    38  H    2.196977   2.837166   3.055621   4.177235   4.922005
    39  H    2.196934   2.832518   3.039687   4.179391   4.916813
    40  H    2.172844   3.480743   4.154559   4.707967   5.744296
    41  H    1.099819   2.136621   3.329570   2.847659   4.068008
    42  H    1.099736   2.136867   3.337347   2.838724   4.067336
    43  H    3.084387   2.224304   1.076775   3.268566   3.239807
    44  H    2.839766   2.154651   3.194636   1.014893   2.120223
    45  H    4.674325   3.298484   3.267893   2.165935   1.078879
    46  O    7.559935   6.125419   4.945510   5.962540   4.700384
    47  H    8.205565   6.748091   5.619550   6.477522   5.168905
    48  H    8.050221   6.647827   5.455086   6.527585   5.297703
    49  Co   5.594662   4.157416   2.994953   4.086976   2.929980
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.075470   0.000000
    23  H    6.982157   1.764558   0.000000
    24  H    6.665285   1.771331   1.784631   0.000000
    25  H    7.105718   2.501237   2.525972   3.094750   0.000000
    26  H    6.847297   2.486690   3.096613   2.550381   1.760711
    27  H    4.620001   4.032683   2.526103   3.024264   3.566155
    28  H    5.228798   4.967821   4.840294   4.486729   3.209743
    29  H    2.987477   6.727911   6.013881   5.765677   5.113246
    30  H    6.949361   7.294469   5.973777   6.071165   8.198248
    31  H    7.939768   8.294565   7.218689   6.990383   9.486425
    32  H    6.494060   6.977402   5.939156   5.504196   8.036375
    33  H    7.048618   9.571957   8.209369   8.172667  10.194917
    34  H    6.632659   9.349513   8.199469   7.781125  10.085804
    35  H    4.340754   6.263807   4.857574   4.798079   6.506717
    36  H    5.344522  10.453822   9.069311   8.891716  10.500012
    37  H    3.292019   9.956120   8.552060   8.465687   9.415092
    38  H    4.414330  10.027022   9.402075   8.323668   9.877528
    39  H    4.401654   9.094970   8.711034   7.489996   8.853463
    40  H    5.504616  10.853174  10.442153   9.230539  10.599262
    41  H    4.309658  10.537392  10.024701   9.073198   9.718119
    42  H    4.315133  11.335797  10.616639   9.758404  10.641841
    43  H    2.177721   7.757821   6.919918   6.109412   7.391246
    44  H    3.185874  10.775209   9.892683   9.432888   9.513594
    45  H    2.173209   9.469181   8.325011   8.291586   8.018384
    46  O    3.882461   6.623385   4.982702   5.637345   5.808844
    47  H    4.482392   6.406117   4.761330   5.659986   5.354777
    48  H    4.466617   7.124388   5.422218   6.126994   6.544764
    49  Co   1.930501   6.966594   5.603097   5.676495   6.080079
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.969180   0.000000
    28  H    2.674675   4.219328   0.000000
    29  H    4.861456   4.248780   2.558860   0.000000
    30  H    8.305794   5.058686   8.981528   8.440648   0.000000
    31  H    9.352130   6.496906  10.135462   9.616432   1.766198
    32  H    7.762404   5.066128   8.450091   7.985614   1.787607
    33  H   10.209226   6.759935  10.384722   9.273128   2.535065
    34  H    9.796872   6.785492   9.958071   8.892270   3.096461
    35  H    6.507398   3.044488   6.600061   5.774755   2.701325
    36  H   10.398397   6.996220   9.832523   8.114189   4.753001
    37  H    9.388462   6.129685   8.252736   6.157664   5.968104
    38  H    8.915329   7.613708   7.834247   6.323544   8.125119
    39  H    7.711497   7.166778   6.586951   5.435151   8.610348
    40  H    9.464003   8.801418   8.215837   6.857065   9.781791
    41  H    8.786885   8.172659   6.941932   5.217622  10.205822
    42  H    9.842069   8.555259   8.115705   6.120818   9.798692
    43  H    6.696347   4.934398   5.623026   4.067752   6.412723
    44  H    9.085144   7.651360   6.885856   4.482351   9.947904
    45  H    8.029453   5.941907   5.937331   3.398665   8.633042
    46  O    6.415350   2.649893   5.820940   4.662739   5.015189
    47  H    6.196798   2.660242   5.621361   4.696008   5.669883
    48  H    7.175056   3.261760   6.754975   5.593290   4.454130
    49  Co   6.195112   3.090200   5.080478   3.358607   5.631736
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767838   0.000000
    33  H    2.498158   3.098043   0.000000
    34  H    2.485112   2.541664   1.762164   0.000000
    35  H    3.964293   2.619496   3.818924   3.782006   0.000000
    36  H    5.027966   4.751634   2.915358   2.927814   4.221911
    37  H    6.767485   5.937274   4.980882   4.967352   4.250319
    38  H    8.179374   6.859524   7.648904   6.327084   6.265610
    39  H    8.812433   7.276234   8.629003   7.337692   6.513603
    40  H    9.810450   8.437675   9.403742   8.034812   7.841414
    41  H   10.648428   9.147783   9.996311   8.951613   7.833303
    42  H   10.131920   8.818484   9.168774   8.149518   7.624015
    43  H    6.993243   5.436070   6.531751   5.613957   4.040604
    44  H   10.746976   9.363020   9.601858   9.028333   7.445156
    45  H    9.772106   8.447082   8.570917   8.412546   6.097012
    46  O    6.619330   5.527268   5.901895   6.359190   2.971276
    47  H    7.338623   6.262785   6.745798   7.266292   3.772540
    48  H    6.092226   5.219910   5.208218   5.888338   2.834653
    49  Co   6.923446   5.556308   6.142889   6.100104   3.031967
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560443   0.000000
    38  H    5.871392   5.253644   0.000000
    39  H    7.144626   6.238812   1.783077   0.000000
    40  H    7.603979   6.806611   1.767659   1.767692   0.000000
    41  H    7.946282   6.365836   3.092874   2.536668   2.486235
    42  H    6.834018   5.410345   2.534630   3.093686   2.490709
    43  H    5.116052   3.974513   2.747550   2.718770   4.038648
    44  H    7.262665   5.022135   4.736641   4.746342   4.994385
    45  H    6.576220   4.081039   5.979983   5.976649   6.769849
    46  O    5.570324   4.349057   7.616621   7.661190   9.003124
    47  H    6.525544   5.229629   8.405698   8.312746   9.709848
    48  H    5.088413   4.205818   7.928132   8.155662   9.422883
    49  Co   5.093963   3.397438   5.813675   5.812765   7.108453
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760386   0.000000
    43  H    3.822530   3.836907   0.000000
    44  H    2.890653   2.870841   4.226902   0.000000
    45  H    4.948633   4.945919   4.251620   2.560676   0.000000
    46  O    8.141561   8.092341   5.008390   6.816635   4.653579
    47  H    8.696821   8.776747   5.736839   7.281112   4.981400
    48  H    8.721896   8.504406   5.450356   7.379992   5.259032
    49  Co   6.168050   6.161272   3.204244   5.004407   3.196813
                   46         47         48         49
    46  O    0.000000
    47  H    0.977409   0.000000
    48  H    0.977031   1.631024   0.000000
    49  Co   1.975060   2.645577   2.624172   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.074049    1.094784    1.738919
      2          6           0       -5.139703   -0.322677    1.122592
      3          6           0       -3.863397   -0.704646    0.422058
      4          6           0       -2.863907    0.071765   -0.138176
      5          7           0       -3.431635   -2.027855    0.236141
      6          6           0       -2.224551   -2.032924   -0.399310
      7          7           0       -1.842126   -0.762204   -0.638543
      8          6           0        0.765513    4.947391    1.703201
      9          6           0        2.100229    4.480143    1.080945
     10          6           0        1.949620    3.220574    0.270628
     11          6           0        0.841904    2.427800    0.020529
     12          7           0        3.003780    2.581742   -0.401432
     13          6           0        2.537673    1.457444   -1.024267
     14          7           0        1.220189    1.331941   -0.784057
     15          6           0        3.026416   -2.908549    2.956351
     16          6           0        3.051671   -3.614756    1.584813
     17          6           0        2.255387   -2.893225    0.529484
     18          6           0        1.499347   -1.729965    0.562280
     19          7           0        2.152384   -3.351043   -0.793941
     20          6           0        1.362784   -2.499752   -1.513122
     21          7           0        0.951125   -1.496508   -0.709759
     22          1           0       -6.013546    1.318186    2.254035
     23          1           0       -4.935658    1.862580    0.967389
     24          1           0       -4.261214    1.176326    2.470415
     25          1           0       -5.974997   -0.371139    0.409886
     26          1           0       -5.359629   -1.056271    1.910559
     27          1           0       -2.801408    1.145490   -0.178016
     28          1           0       -3.944801   -2.854560    0.525530
     29          1           0       -1.672873   -2.923413   -0.649787
     30          1           0        0.023938    5.192313    0.931464
     31          1           0        0.931696    5.852691    2.295038
     32          1           0        0.345850    4.186610    2.373848
     33          1           0        2.510511    5.279630    0.445786
     34          1           0        2.836227    4.310833    1.881252
     35          1           0       -0.161981    2.552188    0.390786
     36          1           0        3.964395    2.908577   -0.428079
     37          1           0        3.149220    0.785204   -1.603938
     38          1           0        3.460184   -1.902543    2.899405
     39          1           0        2.005676   -2.830168    3.350269
     40          1           0        3.615844   -3.481399    3.678894
     41          1           0        2.661613   -4.637142    1.695194
     42          1           0        4.092859   -3.716086    1.245582
     43          1           0        1.316793   -1.071637    1.394579
     44          1           0        2.597472   -4.186700   -1.159427
     45          1           0        1.124215   -2.627256   -2.557538
     46          8           0       -1.109405    1.439207   -2.196131
     47          1           0       -1.940562    1.297511   -2.690528
     48          1           0       -0.694752    2.304078   -2.382273
     49         27           0       -0.137980    0.002944   -1.250433
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1986759      0.1797994      0.1207469
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2195.1688418675 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13259 LenP2D=   52374.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.53D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979    0.001199   -0.001492   -0.006220 Ang=   0.75 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9357 S= 0.5889
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.52D-02 DF= -1.67D-06 DXR=  8.20D-02 DFR=  6.77D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX=  2.15D-02 DF= -9.39D-07 DXR=  9.72D-02 DFR=  9.53D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.77D-05 Max=4.25D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.94D-05 Max=1.29D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.51D-06 Max=2.85D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=6.10D-06 Max=4.96D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.86D-06 Max=3.89D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=4.72D-06 Max=2.76D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.55D-06 Max=1.58D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.88D-06 Max=1.28D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.23D-06 Max=6.43D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=8.27D-07 Max=2.62D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.44D-07 Max=2.90D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.84D-07 Max=2.32D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=5.96D-07 Max=2.56D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.88D-07 Max=1.91D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.90D-07 Max=2.73D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=3.39D-07 Max=1.41D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.34D-07 Max=1.05D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.86D-07 Max=8.14D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.81D-07 Max=1.02D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.37D-07 Max=5.29D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.25D-07 Max=4.41D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=4.34D-08 Max=1.43D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.81D-08 Max=8.77D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.02D-08 Max=9.00D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.23D-08 Max=4.90D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=9.02D-09 Max=5.50D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.82D-09 Max=5.61D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=5.28D-09 Max=3.50D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.85D-09 Max=1.01D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -5.70D-03 DF= -3.44D-09 DXR=  5.73D-03 DFR=  3.29D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.66D-06 Max=1.32D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.80D-06 Max=9.60D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.12D-06 Max=6.40D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.13D-06 Max=5.99D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.65D-07 Max=4.85D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.44D-07 Max=2.11D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.46D-07 Max=2.20D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.86D-07 Max=2.03D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.48D-07 Max=1.63D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.47D-07 Max=9.27D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.85D-07 Max=7.46D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.71D-07 Max=6.48D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.66D-07 Max=8.77D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.33D-08 Max=4.50D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.90D-08 Max=3.41D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.04D-08 Max=3.63D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.16D-08 Max=1.97D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.82D-08 Max=2.78D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.54D-08 Max=2.34D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.07D-08 Max=1.04D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.20D-08 Max=3.96D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.04D-08 Max=4.46D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.17D-09 Max=1.67D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.41D-09 Max=9.69D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.43D-09 Max=7.82D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.07D-09 Max=5.11D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=7.59D-10 Max=4.52D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=3.80D-10 Max=2.01D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=1.97D-10 Max=6.25D-09 NDo=     1
 Linear equations converged to 1.433D-09 1.433D-08 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53979697     a.u. after   11 cycles
            Convg  =    0.4605D-06                    82 Fock formations.
              S**2 =  0.9335                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9335 S= 0.5879
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9335,   after     0.7507
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13259 LenP2D=   52374.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000057423   -0.000031089    0.000007446
      3        6           0.000570933    0.001306443    0.000452710
      4        6           0.000056374   -0.000053167    0.000951443
      5        7          -0.000468683   -0.000414094   -0.001307019
      6        6           0.000298450    0.000367976    0.001535400
      7        7           0.000810151   -0.001767327   -0.002163735
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000296794    0.000289254   -0.000004102
     10        6           0.000174559   -0.000583015    0.000542333
     11        6           0.000496687    0.000577603   -0.000224852
     12        7          -0.000561352   -0.000057281   -0.000663153
     13        6           0.001302677   -0.000034209    0.000772959
     14        7          -0.001246484   -0.000025501   -0.000716172
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000147308   -0.000007424    0.000011575
     17        6          -0.000213293    0.000324137    0.000022987
     18        6           0.000086165   -0.000378459    0.000327673
     19        7           0.000013637   -0.000463444    0.000358798
     20        6          -0.000042978    0.000404627    0.000043331
     21        7           0.000109162   -0.000803363   -0.001295936
     22        1          -0.000146759    0.000026439   -0.000043384
     23        1          -0.000061849    0.000069608    0.000152561
     24        1           0.000022124   -0.000124841   -0.000159200
     25        1          -0.000114547   -0.000435881    0.000259499
     26        1           0.000086164    0.000243944   -0.000095769
     27        1           0.000153067    0.000009757   -0.000063303
     28        1          -0.000117697    0.000023281   -0.000100023
     29        1          -0.000004462    0.000109474   -0.000063710
     30        1           0.000574564   -0.000029230    0.000197161
     31        1           0.000008094   -0.000025530    0.000127724
     32        1          -0.000175093    0.000329189   -0.000200356
     33        1           0.000164984   -0.000521333    0.000275290
     34        1          -0.000327876   -0.000089929   -0.000331353
     35        1          -0.000347555    0.000085566   -0.000275614
     36        1          -0.000192824    0.000009449   -0.000077817
     37        1          -0.000117258   -0.000000621   -0.000081097
     38        1          -0.000049931   -0.000030058    0.000007576
     39        1           0.000003583   -0.000007935    0.000027096
     40        1          -0.000009651   -0.000025557   -0.000015924
     41        1          -0.000008239    0.000001889   -0.000065264
     42        1          -0.000001194    0.000010291   -0.000022478
     43        1           0.000013324    0.000231636   -0.000101950
     44        1          -0.000015879   -0.000025859   -0.000034526
     45        1          -0.000001037    0.000155875   -0.000056816
     46        8          -0.001358610    0.000064996   -0.001002162
     47        1           0.000410391    0.000436377    0.000809550
     48        1           0.000052060   -0.000495182   -0.000246199
     49       27           0.000579715    0.001568137    0.002823097
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002823097 RMS     0.000541825

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001071462 RMS     0.000240788
 Search for a local minimum.
 Step number  32 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32
 DE= -4.26D-04 DEPred=-4.59D-05 R= 9.28D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D+00 9.0105D-01
 Trust test= 9.28D+00 RLast= 3.00D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00042   0.00185   0.00230   0.00230   0.00260
     Eigenvalues ---    0.00282   0.00478   0.00703   0.00808   0.00958
     Eigenvalues ---    0.01241   0.01451   0.01513   0.01540   0.01758
     Eigenvalues ---    0.01793   0.01848   0.01874   0.01882   0.01952
     Eigenvalues ---    0.02044   0.02078   0.02183   0.02245   0.02277
     Eigenvalues ---    0.02319   0.02546   0.02755   0.03557   0.03634
     Eigenvalues ---    0.03975   0.04061   0.04166   0.04579   0.04836
     Eigenvalues ---    0.05304   0.05305   0.05325   0.05333   0.05366
     Eigenvalues ---    0.05413   0.05570   0.05582   0.05636   0.05829
     Eigenvalues ---    0.08105   0.08921   0.09281   0.09407   0.09512
     Eigenvalues ---    0.09643   0.10708   0.11678   0.12103   0.12933
     Eigenvalues ---    0.12936   0.13154   0.13573   0.13879   0.15954
     Eigenvalues ---    0.15987   0.15990   0.15996   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16005   0.16009
     Eigenvalues ---    0.16013   0.16029   0.16045   0.16080   0.16148
     Eigenvalues ---    0.16254   0.16302   0.16430   0.21318   0.22052
     Eigenvalues ---    0.22277   0.22707   0.22806   0.23073   0.23487
     Eigenvalues ---    0.23592   0.24075   0.24297   0.24641   0.24832
     Eigenvalues ---    0.25375   0.27345   0.27857   0.28025   0.31745
     Eigenvalues ---    0.32137   0.32234   0.33711   0.33719   0.33773
     Eigenvalues ---    0.33811   0.33865   0.34000   0.34015   0.34024
     Eigenvalues ---    0.34051   0.34089   0.34195   0.34238   0.34266
     Eigenvalues ---    0.34401   0.34798   0.36022   0.36193   0.36205
     Eigenvalues ---    0.36337   0.36361   0.36437   0.39049   0.39561
     Eigenvalues ---    0.40135   0.42689   0.42931   0.42956   0.45192
     Eigenvalues ---    0.45426   0.45474   0.45571   0.45594   0.45827
     Eigenvalues ---    0.47482   0.49443   0.49708   0.50221   0.50938
     Eigenvalues ---    0.54316   0.54771   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-7.45417782D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.48875    1.11678   -2.38056    1.04960    0.72544
 Iteration  1 RMS(Cart)=  0.03527398 RMS(Int)=  0.00167640
 Iteration  2 RMS(Cart)=  0.00114839 RMS(Int)=  0.00151057
 New curvilinear step failed, DQL= 1.60D-05 SP=-3.36D-01.
 ITry= 1 IFail=1 DXMaxC= 1.75D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02817267 RMS(Int)=  0.00159564
 Iteration  2 RMS(Cart)=  0.00067644 RMS(Int)=  0.00152483
 New curvilinear step failed, DQL= 9.46D-06 SP=-3.30D-01.
 ITry= 2 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02357629 RMS(Int)=  0.00157854
 Iteration  2 RMS(Cart)=  0.00046488 RMS(Int)=  0.00153385
 New curvilinear step failed, DQL= 6.20D-06 SP=-2.54D-01.
 ITry= 3 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02306023 RMS(Int)=  0.00158429
 Iteration  2 RMS(Cart)=  0.00045920 RMS(Int)=  0.00153758
 New curvilinear step failed, DQL= 5.33D-06 SP=-1.66D-01.
 ITry= 4 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02687471 RMS(Int)=  0.00159512
 Iteration  2 RMS(Cart)=  0.00053598 RMS(Int)=  0.00153596
 New curvilinear step failed, DQL= 6.67D-05 SP=-1.57D-02.
 ITry= 5 IFail=1 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03357670 RMS(Int)=  0.00161897
 Iteration  2 RMS(Cart)=  0.00072743 RMS(Int)=  0.00152893
 New curvilinear step failed, DQL= 1.38D-04 SP=-1.38D-02.
 ITry= 6 IFail=1 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04178317 RMS(Int)=  0.00168779
 Iteration  2 RMS(Cart)=  0.00111907 RMS(Int)=  0.00151648
 New curvilinear step failed, DQL= 1.74D-04 SP=-1.78D-02.
 ITry= 7 IFail=1 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05074069 RMS(Int)=  0.00184828
 Iteration  2 RMS(Cart)=  0.00173739 RMS(Int)=  0.00149859
 New curvilinear step failed, DQL= 1.79D-04 SP=-2.32D-02.
 ITry= 8 IFail=1 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06008038 RMS(Int)=  0.00214214
 Iteration  2 RMS(Cart)=  0.00257600 RMS(Int)=  0.00147525
 New curvilinear step failed, DQL= 1.71D-04 SP=-2.53D-02.
 ITry= 9 IFail=1 DXMaxC= 2.70D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06961232 RMS(Int)=  0.00258877
 Iteration  2 RMS(Cart)=  0.00363123 RMS(Int)=  0.00144645
 New curvilinear step failed, DQL= 1.63D-04 SP=-1.64D-02.
 ITry=10 IFail=1 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00708171 RMS(Int)=  0.01227118 XScale=  5.02141707
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00707963 RMS(Int)=  0.00925228 XScale=  2.51009547
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00707187 RMS(Int)=  0.00626286 XScale=  1.67308656
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00705423 RMS(Int)=  0.00338060 XScale=  1.25465793
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00701242 RMS(Int)=  0.00146199 XScale=  1.00363806
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00041664 RMS(Int)=  0.00143819 XScale=  1.00390553
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000558 RMS(Int)=  0.00143817 XScale=  1.00403845
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000557 RMS(Int)=  0.00143816 XScale=  1.00417151
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000557 RMS(Int)=  0.00143816 XScale=  1.00430467
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000557 RMS(Int)=  0.00143816 XScale=  1.00443786
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000556 RMS(Int)=  0.00143817 XScale=  1.00457077
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000036 RMS(Int)=  0.00143817 XScale=  1.00456976
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00143817 XScale=  1.00456963
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00011270 RMS(Int)=  0.00016635 XScale=  5.06481251
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00011266 RMS(Int)=  0.00012668 XScale=  2.53250266
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00011261 RMS(Int)=  0.00008800 XScale=  1.68840216
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00011254 RMS(Int)=  0.00005255 XScale=  1.26635346
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00011245 RMS(Int)=  0.00003316 XScale=  1.01312189
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000199 RMS(Int)=  0.00003316 XScale=  1.01313188
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39517   0.00023  -0.00002   0.00000   0.00001  -6.39517
    Y1       -5.00420   0.00008  -0.00002   0.00000   0.00001  -5.00419
    Z1        5.81251   0.00021   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00035   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95289   0.00016   0.00001   0.00000   0.00000   7.95288
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87681  -0.00009   0.00001   0.00000  -0.00001   9.87680
   Y15        0.52823  -0.00003   0.00001   0.00000   0.00000   0.52822
   Z15        4.60240   0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.92350   0.00001   0.00304  -0.00378  -0.00127   2.92223
    R2        2.06829   0.00005  -0.00018   0.00009  -0.00009   2.06819
    R3        2.07347  -0.00002  -0.00007   0.00018   0.00011   2.07358
    R4        2.07219  -0.00015   0.00000   0.00079   0.00079   2.07298
    R5        2.84440   0.00042  -0.00162  -0.00109  -0.00059   2.84382
    R6        2.07699   0.00019  -0.00048   0.00035  -0.00013   2.07686
    R7        2.07648  -0.00017  -0.00035   0.00095   0.00060   2.07708
    R8        2.61552  -0.00069  -0.00208  -0.00030   0.00040   2.61592
    R9        2.65361   0.00021  -0.00030   0.00140   0.00052   2.65414
   R10        2.66573   0.00019   0.00006   0.00108   0.00378   2.66950
   R11        2.03388  -0.00010  -0.00024   0.00017  -0.00007   2.03380
   R12        2.57785  -0.00021   0.00074   0.00005  -0.00020   2.57765
   R13        1.91835  -0.00008   0.00006   0.00001   0.00007   1.91842
   R14        2.54813  -0.00038   0.00024  -0.00150  -0.00134   2.54679
   R15        2.03535   0.00000   0.00014   0.00029   0.00043   2.03578
   R16        3.71463   0.00014  -0.00171   0.00191   0.00265   3.71728
   R17        2.91960  -0.00005  -0.00183   0.00068  -0.00224   2.91737
   R18        2.07483  -0.00054  -0.00016   0.00019   0.00003   2.07485
   R19        2.06790   0.00006  -0.00024   0.00026   0.00002   2.06791
   R20        2.07412  -0.00042  -0.00055   0.00082   0.00027   2.07438
   R21        2.84453  -0.00021  -0.00149   0.00118   0.00053   2.84506
   R22        2.07950  -0.00061   0.00030  -0.00014   0.00016   2.07966
   R23        2.07943  -0.00046  -0.00058   0.00082   0.00025   2.07967
   R24        2.61717  -0.00066  -0.00438   0.00146  -0.00011   2.61706
   R25        2.65305   0.00002   0.00379  -0.00167   0.00128   2.65433
   R26        2.66670  -0.00037  -0.00177  -0.00009  -0.00018   2.66652
   R27        2.03560   0.00004  -0.00013   0.00013   0.00000   2.03560
   R28        2.58363  -0.00019  -0.00042   0.00111  -0.00087   2.58275
   R29        1.91815  -0.00006  -0.00011   0.00001  -0.00009   1.91806
   R30        2.54182   0.00021  -0.00008   0.00006  -0.00022   2.54160
   R31        2.03698  -0.00003  -0.00006   0.00010   0.00004   2.03701
   R32        3.69748  -0.00041  -0.00212  -0.00817  -0.00866   3.68881
   R33        2.91562  -0.00002  -0.00021   0.00020  -0.00009   2.91553
   R34        2.07306  -0.00001  -0.00006   0.00002  -0.00004   2.07302
   R35        2.07287   0.00002   0.00002  -0.00008  -0.00006   2.07282
   R36        2.06806  -0.00002   0.00018   0.00000   0.00018   2.06825
   R37        2.84615  -0.00015  -0.00049  -0.00007   0.00037   2.84653
   R38        2.07836  -0.00001   0.00027  -0.00033  -0.00007   2.07829
   R39        2.07820   0.00002  -0.00020   0.00027   0.00007   2.07827
   R40        2.62246  -0.00032  -0.00015   0.00002   0.00127   2.62373
   R41        2.65347  -0.00005  -0.00064  -0.00046  -0.00137   2.65211
   R42        2.65447   0.00010  -0.00021  -0.00069   0.00027   2.65474
   R43        2.03481  -0.00002   0.00007   0.00012   0.00019   2.03500
   R44        2.58097   0.00005   0.00019   0.00044   0.00007   2.58104
   R45        1.91787   0.00001   0.00004  -0.00009  -0.00005   1.91782
   R46        2.55033  -0.00028  -0.00036  -0.00008  -0.00053   2.54979
   R47        2.03879   0.00001   0.00001  -0.00009  -0.00009   2.03870
   R48        3.64812  -0.00015   0.00233  -0.00383  -0.00047   3.64764
   R49        1.84704  -0.00086  -0.00075   0.00053  -0.00022   1.84682
   R50        1.84632  -0.00045  -0.00059   0.00038  -0.00020   1.84612
   R51        3.73232   0.00097   0.01455  -0.01368   0.00087   3.73319
    A1        1.91568   0.00008   0.00191  -0.00206  -0.00015   1.91553
    A2        1.94589   0.00027  -0.00035  -0.00073  -0.00108   1.94481
    A3        1.94480  -0.00025  -0.00151   0.00294   0.00143   1.94623
    A4        1.87169  -0.00017  -0.00001   0.00051   0.00050   1.87219
    A5        1.88300   0.00009   0.00087  -0.00348  -0.00261   1.88039
    A6        1.90026  -0.00003  -0.00084   0.00265   0.00182   1.90209
    A7        1.96269   0.00020  -0.00617   0.00100  -0.00005   1.96264
    A8        1.90814  -0.00030   0.00074   0.00163   0.00050   1.90864
    A9        1.91187   0.00016   0.00265  -0.00205  -0.00042   1.91146
   A10        1.90862   0.00024   0.00033   0.00171   0.00049   1.90911
   A11        1.91138  -0.00027   0.00339  -0.00319  -0.00141   1.90997
   A12        1.85819  -0.00004  -0.00063   0.00091   0.00094   1.85913
   A13        2.28943   0.00028  -0.00298  -0.00091   0.00110   2.29053
   A14        2.16695  -0.00020   0.00274  -0.00018  -0.00129   2.16566
   A15        1.82654  -0.00008  -0.00053   0.00082  -0.00021   1.82633
   A16        1.91241   0.00004   0.00038  -0.00007  -0.00014   1.91227
   A17        2.23515   0.00012   0.00016  -0.00107  -0.00066   2.23449
   A18        2.13483  -0.00015  -0.00071   0.00133   0.00089   2.13572
   A19        1.91479   0.00009   0.00136  -0.00211   0.00007   1.91486
   A20        2.18243  -0.00008  -0.00036   0.00178   0.00102   2.18345
   A21        2.18594  -0.00001  -0.00091   0.00024  -0.00108   2.18486
   A22        1.90721  -0.00013  -0.00218   0.00233   0.00144   1.90865
   A23        2.17079   0.00020   0.00117  -0.00174  -0.00116   2.16963
   A24        2.20510  -0.00006   0.00106  -0.00073  -0.00029   2.20480
   A25        1.86374   0.00009   0.00087  -0.00102  -0.00115   1.86259
   A26        2.10395  -0.00107  -0.00862  -0.01309  -0.01513   2.08881
   A27        2.30221   0.00096   0.00794   0.01390   0.01667   2.31889
   A28        1.94751  -0.00016  -0.00008  -0.00056  -0.00064   1.94686
   A29        1.91435   0.00014   0.00082  -0.00080   0.00003   1.91437
   A30        1.94635   0.00002   0.00090   0.00071   0.00161   1.94796
   A31        1.87358   0.00012  -0.00084   0.00029  -0.00054   1.87303
   A32        1.90271  -0.00003   0.00000   0.00032   0.00031   1.90302
   A33        1.87658  -0.00009  -0.00090   0.00004  -0.00086   1.87572
   A34        1.96432   0.00003  -0.00182  -0.00100  -0.00007   1.96425
   A35        1.91224   0.00002   0.00133  -0.00104  -0.00055   1.91169
   A36        1.90862  -0.00001   0.00213  -0.00021   0.00121   1.90982
   A37        1.91190  -0.00009   0.00104  -0.00011   0.00007   1.91197
   A38        1.90677   0.00006  -0.00308   0.00251  -0.00141   1.90537
   A39        1.85688   0.00000   0.00053  -0.00008   0.00080   1.85768
   A40        2.28661  -0.00002  -0.00017  -0.00203   0.00194   2.28855
   A41        2.16920   0.00000  -0.00012   0.00233  -0.00198   2.16723
   A42        1.82724   0.00002   0.00023  -0.00030   0.00002   1.82726
   A43        1.91036   0.00013   0.00010   0.00099  -0.00017   1.91020
   A44        2.23600  -0.00007  -0.00084  -0.00022  -0.00032   2.23568
   A45        2.13587  -0.00005   0.00061  -0.00062   0.00071   2.13658
   A46        1.91376   0.00005  -0.00061  -0.00032  -0.00046   1.91330
   A47        2.18542  -0.00009   0.00023   0.00001   0.00002   2.18544
   A48        2.18397   0.00004   0.00036   0.00030   0.00043   2.18441
   A49        1.90636  -0.00027  -0.00179   0.00118   0.00047   1.90683
   A50        2.17052   0.00017   0.00219  -0.00127   0.00043   2.17095
   A51        2.20626   0.00010  -0.00038   0.00000  -0.00086   2.20540
   A52        1.86704   0.00007   0.00201  -0.00157   0.00014   1.86718
   A53        2.06837   0.00009  -0.00310  -0.00575  -0.00078   2.06759
   A54        2.34719  -0.00017  -0.00283   0.00776  -0.00098   2.34621
   A55        1.94672   0.00002   0.00030  -0.00034  -0.00004   1.94667
   A56        1.94676   0.00002   0.00105  -0.00021   0.00084   1.94760
   A57        1.91612  -0.00003  -0.00019  -0.00004  -0.00023   1.91590
   A58        1.89765  -0.00003   0.00022   0.00021   0.00043   1.89807
   A59        1.87688   0.00003  -0.00037  -0.00045  -0.00082   1.87607
   A60        1.87706  -0.00001  -0.00111   0.00087  -0.00024   1.87682
   A61        1.97681   0.00013  -0.00101  -0.00110  -0.00002   1.97679
   A62        1.90760  -0.00001   0.00138  -0.00052   0.00058   1.90818
   A63        1.90909   0.00000  -0.00070   0.00057  -0.00103   1.90807
   A64        1.90515  -0.00006   0.00100   0.00019   0.00053   1.90568
   A65        1.90557  -0.00007   0.00030   0.00033  -0.00002   1.90555
   A66        1.85572   0.00001  -0.00097   0.00064  -0.00005   1.85566
   A67        2.30911   0.00011  -0.00311  -0.00122  -0.00203   2.30708
   A68        2.14479  -0.00014   0.00318   0.00084   0.00189   2.14668
   A69        1.82928   0.00003   0.00002   0.00037   0.00015   1.82942
   A70        1.90767  -0.00005  -0.00006  -0.00018  -0.00058   1.90709
   A71        2.24352   0.00006  -0.00035  -0.00070  -0.00080   2.24272
   A72        2.13198   0.00000   0.00031   0.00083   0.00138   2.13336
   A73        1.91291   0.00003   0.00015  -0.00034   0.00020   1.91311
   A74        2.18427   0.00002   0.00055   0.00025   0.00062   2.18489
   A75        2.18601  -0.00006  -0.00075   0.00009  -0.00083   2.18518
   A76        1.90312  -0.00012  -0.00023  -0.00009   0.00019   1.90331
   A77        2.16993   0.00008   0.00051  -0.00040  -0.00016   2.16977
   A78        2.21013   0.00004  -0.00029   0.00053  -0.00002   2.21011
   A79        1.87178   0.00011   0.00015   0.00026   0.00005   1.87183
   A80        2.21792  -0.00061   0.00121  -0.00372   0.00039   2.21831
   A81        2.19292   0.00049  -0.00132   0.00377  -0.00010   2.19282
   A82        1.97453  -0.00007   0.00010   0.00092   0.00078   1.97532
   A83        2.15919  -0.00022  -0.02102   0.00459  -0.01665   2.14254
   A84        2.12493   0.00032   0.01383  -0.00320   0.01040   2.13533
   A85        2.48483   0.00082  -0.01579   0.02564   0.01553   2.50036
   A86        1.67053  -0.00042   0.00074  -0.00453  -0.00053   1.67000
   A87        1.57651   0.00041  -0.00369  -0.00036  -0.00454   1.57196
   A88        1.64006   0.00039   0.00456   0.00126   0.00054   1.64060
   A89        1.53239  -0.00039   0.01174  -0.00801   0.00199   1.53438
   A90        2.92395  -0.00025  -0.00951   0.00962  -0.00039   2.92356
    D1       -3.12035   0.00009  -0.00055   0.01575   0.01500  -3.10535
    D2        1.03933  -0.00014   0.00261   0.01176   0.01406   1.05339
    D3       -0.99069  -0.00001   0.00147   0.01090   0.01288  -0.97781
    D4        1.09150   0.00008  -0.00155   0.01690   0.01515   1.10665
    D5       -1.03201  -0.00015   0.00161   0.01291   0.01421  -1.01780
    D6       -3.06202  -0.00002   0.00047   0.01205   0.01303  -3.04899
    D7       -1.03562   0.00011   0.00082   0.01193   0.01256  -1.02306
    D8        3.12405  -0.00013   0.00399   0.00794   0.01162   3.13567
    D9        1.09404   0.00001   0.00285   0.00708   0.01044   1.10447
   D10       -0.42129   0.00023  -0.13782   0.21248   0.07506  -0.34623
   D11        2.69156   0.00048  -0.14052   0.19773   0.05838   2.74994
   D12        1.70195   0.00015  -0.14077   0.21642   0.07601   1.77795
   D13       -1.46839   0.00041  -0.14347   0.20167   0.05933  -1.40906
   D14       -2.55123   0.00008  -0.13943   0.21668   0.07662  -2.47461
   D15        0.56162   0.00033  -0.14213   0.20193   0.05994   0.62156
   D16        3.10553   0.00024  -0.00797  -0.00892  -0.01460   3.09093
   D17        0.00649   0.00003  -0.00341  -0.01419  -0.01709  -0.01060
   D18       -0.01148   0.00003  -0.00560   0.00371  -0.00031  -0.01179
   D19       -3.11052  -0.00018  -0.00104  -0.00156  -0.00280  -3.11332
   D20       -3.11287   0.00009   0.01790  -0.00208   0.01393  -3.09894
   D21        0.03586  -0.00012   0.00364   0.00990   0.01294   0.04880
   D22        0.00636   0.00029   0.01591  -0.01358   0.00100   0.00736
   D23       -3.12809   0.00009   0.00165  -0.00160   0.00000  -3.12809
   D24        0.01261  -0.00033  -0.00659   0.00739  -0.00049   0.01213
   D25       -2.97444  -0.00029  -0.00992   0.00703  -0.00462  -2.97906
   D26        3.11456  -0.00013  -0.01081   0.01223   0.00180   3.11635
   D27        0.12750  -0.00009  -0.01415   0.01187  -0.00234   0.12516
   D28        0.00134  -0.00051  -0.02079   0.01889  -0.00134   0.00000
   D29        3.12952  -0.00013  -0.01275   0.00845  -0.00286   3.12666
   D30        3.13577  -0.00031  -0.00645   0.00688  -0.00033   3.13544
   D31       -0.01924   0.00007   0.00159  -0.00355  -0.00185  -0.02109
   D32       -0.00839   0.00051   0.01662  -0.01594   0.00111  -0.00728
   D33        2.95413   0.00020   0.01792  -0.01918   0.00164   2.95576
   D34       -3.13624   0.00012   0.00839  -0.00524   0.00267  -3.13357
   D35       -0.17372  -0.00020   0.00969  -0.00848   0.00320  -0.17052
   D36        0.74692  -0.00025   0.03040  -0.04838  -0.01561   0.73131
   D37        2.56392   0.00019   0.03122  -0.04141  -0.00860   2.55532
   D38       -0.76836  -0.00009   0.01895  -0.03308  -0.01178  -0.78014
   D39       -2.19534  -0.00003   0.02758  -0.04627  -0.01789  -2.21323
   D40       -0.37834   0.00041   0.02840  -0.03930  -0.01089  -0.38922
   D41        2.57256   0.00013   0.01613  -0.03097  -0.01406   2.55850
   D42       -1.08584   0.00019  -0.02222   0.01715  -0.00505  -1.09089
   D43        1.04585   0.00010  -0.02119   0.01558  -0.00540   1.04045
   D44        3.07477   0.00010  -0.01859   0.01477  -0.00406   3.07070
   D45        3.12352   0.00005  -0.02166   0.01765  -0.00399   3.11953
   D46       -1.02798  -0.00004  -0.02063   0.01608  -0.00434  -1.03232
   D47        1.00094  -0.00004  -0.01803   0.01527  -0.00300   0.99794
   D48        1.04669   0.00005  -0.02165   0.01767  -0.00395   1.04274
   D49       -3.10481  -0.00003  -0.02062   0.01610  -0.00430  -3.10911
   D50       -1.07589  -0.00003  -0.01802   0.01529  -0.00297  -1.07886
   D51       -0.01999   0.00017  -0.01369  -0.00035  -0.01410  -0.03409
   D52       -3.14129  -0.00002  -0.01209  -0.00059  -0.01285   3.12905
   D53       -2.15186   0.00019  -0.01490   0.00174  -0.01340  -2.16527
   D54        1.01002   0.00000  -0.01330   0.00150  -0.01215   0.99787
   D55        2.10364   0.00021  -0.01437   0.00048  -0.01360   2.09004
   D56       -1.01766   0.00002  -0.01277   0.00024  -0.01235  -1.03001
   D57       -3.12263   0.00004   0.00549  -0.00259   0.00280  -3.11983
   D58       -0.02759   0.00017   0.00756   0.00101   0.00866  -0.01893
   D59        0.00163   0.00020   0.00407  -0.00235   0.00171   0.00333
   D60        3.09668   0.00033   0.00614   0.00125   0.00756   3.10424
   D61        3.12648  -0.00023  -0.00912   0.00603  -0.00299   3.12349
   D62       -0.02370  -0.00002  -0.00773   0.00407  -0.00357  -0.02727
   D63        0.00071  -0.00038  -0.00793   0.00587  -0.00203  -0.00132
   D64        3.13372  -0.00017  -0.00654   0.00391  -0.00262   3.13110
   D65       -0.00341   0.00005   0.00119  -0.00198  -0.00079  -0.00419
   D66        3.10683  -0.00004  -0.04140   0.01007  -0.03062   3.07621
   D67       -3.10164  -0.00008  -0.00068  -0.00534  -0.00621  -3.10786
   D68        0.00859  -0.00016  -0.04327   0.00671  -0.03604  -0.02745
   D69       -0.00290   0.00042   0.00903  -0.00739   0.00163  -0.00127
   D70       -3.13470   0.00009  -0.00398   0.00143  -0.00244  -3.13715
   D71       -3.13592   0.00022   0.00766  -0.00543   0.00222  -3.13370
   D72        0.01546  -0.00011  -0.00535   0.00339  -0.00186   0.01361
   D73        0.00381  -0.00029  -0.00622   0.00569  -0.00052   0.00330
   D74       -3.09915  -0.00019   0.04459  -0.00874   0.03620  -3.06295
   D75        3.13537   0.00005   0.00710  -0.00337   0.00366   3.13903
   D76        0.03240   0.00015   0.05791  -0.01780   0.04039   0.07278
   D77       -0.43919  -0.00007  -0.00946   0.02423   0.01513  -0.42406
   D78       -2.26624  -0.00023  -0.00885   0.01962   0.00874  -2.25750
   D79        1.09112   0.00003  -0.00356   0.01090   0.00875   1.09987
   D80        2.66036  -0.00017  -0.06531   0.04006  -0.02481   2.63555
   D81        0.83330  -0.00033  -0.06470   0.03544  -0.03120   0.80210
   D82       -2.09252  -0.00008  -0.05940   0.02672  -0.03119  -2.12371
   D83       -1.06820   0.00002   0.00255  -0.00976  -0.00707  -1.07527
   D84        3.08679   0.00002   0.00095  -0.00887  -0.00817   3.07862
   D85        1.06163   0.00002   0.00172  -0.00967  -0.00785   1.05377
   D86        1.05753   0.00001   0.00378  -0.00988  -0.00596   1.05157
   D87       -1.07067   0.00001   0.00218  -0.00900  -0.00705  -1.07772
   D88       -3.09583   0.00001   0.00296  -0.00980  -0.00674  -3.10257
   D89        3.13638  -0.00001   0.00294  -0.00896  -0.00588   3.13050
   D90        1.00818   0.00000   0.00134  -0.00807  -0.00697   1.00121
   D91       -1.01698   0.00000   0.00211  -0.00887  -0.00666  -1.02364
   D92       -0.01280   0.00002  -0.03820   0.04222   0.00359  -0.00921
   D93        3.12999   0.00007  -0.04814   0.05039   0.00155   3.13154
   D94        2.11677   0.00005  -0.03639   0.04094   0.00471   2.12147
   D95       -1.02363   0.00009  -0.04632   0.04911   0.00267  -1.02096
   D96       -2.14459  -0.00002  -0.03682   0.04200   0.00493  -2.13966
   D97        0.99820   0.00003  -0.04676   0.05016   0.00289   1.00109
   D98       -3.13708   0.00000  -0.00827   0.00630  -0.00270  -3.13978
   D99       -0.00223   0.00006   0.00040  -0.00089  -0.00053  -0.00276
   D100       0.00347  -0.00004   0.00041  -0.00080  -0.00093   0.00254
   D101       3.13832   0.00002   0.00908  -0.00799   0.00124   3.13956
   D102       3.13491   0.00011   0.00613  -0.00322   0.00367   3.13857
   D103      -0.00723  -0.00002   0.00084   0.00207   0.00321  -0.00402
   D104      -0.00577   0.00015  -0.00140   0.00303   0.00211  -0.00366
   D105       3.13528   0.00001  -0.00669   0.00832   0.00165   3.13693
   D106       0.00002  -0.00008   0.00072  -0.00170  -0.00056  -0.00054
   D107      -3.10683  -0.00014  -0.00337  -0.01112  -0.01353  -3.12036
   D108      -3.13534  -0.00014  -0.00729   0.00494  -0.00256  -3.13790
   D109       0.04099  -0.00020  -0.01138  -0.00447  -0.01553   0.02546
   D110       0.00602  -0.00021   0.00190  -0.00422  -0.00255   0.00347
   D111      -3.14036  -0.00011  -0.00341   0.00528   0.00147  -3.13889
   D112      -3.13503  -0.00007   0.00718  -0.00952  -0.00209  -3.13711
   D113       0.00179   0.00003   0.00187  -0.00001   0.00193   0.00371
   D114      -0.00368   0.00017  -0.00160   0.00361   0.00189  -0.00179
   D115       3.10380   0.00021   0.00254   0.01266   0.01463   3.11844
   D116      -3.14036   0.00008   0.00387  -0.00617  -0.00224   3.14059
   D117      -0.03287   0.00011   0.00800   0.00288   0.01050  -0.02237
   D118      -1.48470  -0.00038   0.01216   0.00460   0.01283  -1.47187
   D119       1.02140   0.00047  -0.00280   0.03036   0.02895   1.05035
   D120       2.72808   0.00025   0.03557   0.00526   0.04045   2.76853
   D121       1.69772  -0.00044   0.00727  -0.00637  -0.00241   1.69530
   D122      -2.07936   0.00041  -0.00770   0.01939   0.01370  -2.06566
   D123      -0.37268   0.00019   0.03067  -0.00571   0.02520  -0.34748
   D124      -0.69410   0.00077   0.03250   0.01738   0.05261  -0.64149
   D125       3.10364  -0.00005   0.04779  -0.00864   0.03688   3.14052
   D126       1.38531   0.00008   0.01001   0.01593   0.02553   1.41084
   D127       2.70007   0.00064   0.07040   0.00558   0.07867   2.77874
   D128       0.21462  -0.00018   0.08569  -0.02045   0.06294   0.27756
   D129      -1.50372  -0.00006   0.04790   0.00413   0.05159  -1.45212
         Item               Value     Threshold  Converged?
 Maximum Force            0.001076     0.000015     NO 
 RMS     Force            0.000243     0.000010     NO 
 Maximum Displacement     0.174429     0.000060     NO 
 RMS     Displacement     0.035219     0.000040     NO 
 Predicted change in Energy=-2.015101D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384176   -2.648106    3.075847
      2          6           0       -2.532999   -3.705285    2.334801
      3          6           0       -1.555028   -3.084937    1.373857
      4          6           0       -1.524626   -1.832985    0.783993
      5          7           0       -0.387262   -3.719696    0.919932
      6          6           0        0.308078   -2.875575    0.104735
      7          7           0       -0.354962   -1.706762    0.002007
      8          6           0       -2.046027    4.208485    2.700646
      9          6           0       -0.924558    4.809100    1.826059
     10          6           0       -0.342469    3.806759    0.865259
     11          6           0       -0.618950    2.463623    0.671725
     12          7           0        0.680157    4.095964   -0.053176
     13          6           0        0.995596    2.968818   -0.758870
     14          7           0        0.222115    1.951762   -0.339070
     15          6           0        5.226580    0.279523    2.435486
     16          6           0        5.443836   -0.199546    0.985096
     17          6           0        4.170523   -0.264249    0.182927
     18          6           0        2.849578    0.015431    0.506331
     19          7           0        4.134189   -0.661962   -1.162486
     20          6           0        2.846731   -0.624733   -1.616963
     21          7           0        2.038786   -0.212447   -0.618046
     22          1           0       -4.051839   -3.143551    3.787575
     23          1           0       -4.013981   -2.080497    2.379272
     24          1           0       -2.754990   -1.948174    3.639381
     25          1           0       -3.196974   -4.389744    1.788435
     26          1           0       -1.987848   -4.317045    3.067381
     27          1           0       -2.231161   -1.029144    0.897770
     28          1           0       -0.106747   -4.665787    1.158299
     29          1           0        1.247565   -3.119531   -0.362594
     30          1           0       -2.897205    3.875443    2.092281
     31          1           0       -2.419013    4.967942    3.394607
     32          1           0       -1.682520    3.364061    3.300473
     33          1           0       -1.316729    5.671386    1.265890
     34          1           0       -0.123385    5.196594    2.473444
     35          1           0       -1.323200    1.846594    1.204314
     36          1           0        1.113159    5.005173   -0.179902
     37          1           0        1.753192    2.921840   -1.524243
     38          1           0        4.816182    1.296386    2.466499
     39          1           0        4.552978   -0.389490    2.984888
     40          1           0        6.182833    0.294361    2.967673
     41          1           0        5.914664   -1.193385    0.996639
     42          1           0        6.153923    0.473031    0.482183
     43          1           0        2.446278    0.350976    1.446768
     44          1           0        4.941513   -0.934650   -1.713685
     45          1           0        2.547887   -0.887155   -2.619814
     46          8           0       -1.744034    0.328864   -1.304871
     47          1           0       -2.312577   -0.393959   -1.635608
     48          1           0       -2.106134    1.217466   -1.488304
     49         27           0        0.130318    0.045433   -0.748861
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546376   0.000000
     3  C    2.536409   1.504883   0.000000
     4  C    3.061853   2.631982   1.384286   0.000000
     5  N    3.844186   2.570262   1.404509   2.207205   0.000000
     6  C    4.744680   3.705851   2.263994   2.215217   1.364032
     7  N    4.417098   3.765616   2.285060   1.412639   2.212585
     8  C    6.996017   7.937174   7.429364   6.359621   8.293280
     9  C    7.951202   8.679899   7.932074   6.750058   8.593609
    10  C    7.470205   7.961707   7.016013   5.762883   7.526787
    11  C    6.289360   6.669695   5.670604   4.392459   6.192634
    12  N    8.473020   8.768483   7.654921   6.380781   7.948010
    13  C    8.089331   8.158764   6.906674   5.638196   7.033270
    14  N    6.769474   6.836843   5.608983   4.317023   5.841392
    15  C    9.117356   8.723525   7.644399   7.264220   7.057327
    16  C    9.396834   8.817131   7.580285   7.160170   6.811564
    17  C    8.433578   7.836357   6.492806   5.937755   5.766862
    18  C    7.249588   6.794053   5.455771   4.756827   4.959775
    19  N    8.856300   8.120605   6.683640   6.097726   5.842065
    20  C    8.058580   7.351717   5.862857   5.131591   5.145225
    21  N    6.998985   6.466872   5.013420   4.158096   4.533418
    22  H    1.094440   2.175540   3.473260   4.138345   4.688758
    23  H    1.097292   2.198914   2.840107   2.966996   4.239073
    24  H    1.096973   2.199692   2.804414   3.111319   4.017440
    25  H    2.173885   1.099029   2.137846   3.216002   3.016247
    26  H    2.176042   1.099142   2.138562   3.405728   2.744128
    27  H    2.948643   3.052522   2.215874   1.076243   3.261828
    28  H    4.299950   2.862415   2.154779   3.189867   1.015183
    29  H    5.787758   4.680995   3.297118   3.264185   2.162806
    30  H    6.615227   7.593346   7.124918   6.015127   8.084575
    31  H    7.683575   8.738480   8.347380   7.339471   9.258891
    32  H    6.252378   7.185505   6.731840   5.776408   7.584476
    33  H    8.761520   9.515453   8.760230   7.522702   9.443306
    34  H    8.516746   9.223281   8.475992   7.364286   9.054460
    35  H    5.287021   5.793529   4.939887   3.708982   5.651587
    36  H    9.455083   9.771913   8.659288   7.392389   8.921000
    37  H    8.864404   8.785353   7.444774   6.219357   7.393614
    38  H    9.120098   8.890698   7.809108   7.268400   7.391128
    39  H    8.252759   7.850361   6.867939   6.623057   6.305575
    40  H   10.009869   9.610588   8.592694   8.288485   7.966934
    41  H    9.638866   8.914220   7.714698   7.469762   6.789875
    42  H   10.365516   9.815963   8.537104   8.023024   7.781882
    43  H    6.755929   6.483444   5.274586   4.580069   4.987672
    44  H    9.756671   8.940636   7.507442   6.989731   6.564164
    45  H    8.410164   7.635801   6.132989   5.391276   5.400758
    46  O    5.544647   5.490359   4.343426   3.014148   4.814708
    47  H    5.331726   5.174709   4.107569   2.923377   4.614992
    48  H    6.116168   6.247545   5.196764   3.847953   5.755839
    49  Co   5.851086   5.538061   4.140717   2.935462   4.150778
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347701   0.000000
     8  C    7.903446   6.718072   0.000000
     9  C    7.970984   6.790292   1.543805   0.000000
    10  C    6.756863   5.580706   2.536166   1.505540   0.000000
    11  C    5.448660   4.232059   3.032756   2.631947   1.384887
    12  N    6.983247   5.894587   3.876632   2.572002   1.404609
    13  C    5.947724   4.925849   4.770376   3.708838   2.265029
    14  N    4.848457   3.719429   4.413291   3.763910   2.282581
    15  C    6.291161   6.404744   8.270299   7.663221   6.776526
    16  C    5.857660   6.071591   8.858437   8.145563   7.038905
    17  C    4.663006   4.753271   8.061622   7.375541   6.116027
    18  C    3.870196   3.672787   6.809087   6.242199   4.969121
    19  N    4.598376   4.753959   8.765849   8.028377   6.642416
    20  C    3.804641   3.747358   8.120396   7.456780   5.997545
    21  N    3.257302   2.889199   6.873430   6.322261   4.901488
    22  H    5.713493   5.482864   7.697866   8.767674   8.402748
    23  H    4.948319   4.379439   6.597531   7.570807   7.101550
    24  H    4.768247   4.364505   6.268038   7.231830   6.829002
    25  H    4.172882   4.297296   8.722748   9.475443   8.728294
    26  H    4.015767   4.344699   8.533612   9.271353   8.576293
    27  H    3.238201   2.186706   5.542327   6.054257   5.191741
    28  H    2.118239   3.186605   9.213704   9.533531   8.480889
    29  H    1.077287   2.167243   8.598313   8.507144   7.211749
    30  H    7.733074   6.480221   1.097966   2.198619   2.834956
    31  H    8.932023   7.766705   1.094292   2.172319   3.472460
    32  H    7.287542   6.193184   1.097716   2.199214   2.814602
    33  H    8.777177   7.547150   2.174967   1.100511   2.141617
    34  H    8.423589   7.336072   2.173599   1.100516   2.136796
    35  H    5.115567   3.874193   2.887908   3.053183   2.217890
    36  H    7.926876   6.873030   4.348876   2.866114   2.155785
    37  H    6.192894   5.310151   5.825736   4.685789   3.299181
    38  H    6.580744   6.467870   7.458221   6.760578   5.956310
    39  H    5.700445   5.892423   8.047921   7.640132   6.787248
    40  H    7.263447   7.452679   9.116238   8.497127   7.703029
    41  H    5.921070   6.368756   9.770181   9.137435   8.010644
    42  H    6.747558   6.880963   9.279783   8.409066   7.311881
    43  H    4.096777   3.764115   6.052552   5.601898   4.478582
    44  H    5.342524   5.620711   9.734673   8.940427   7.553302
    45  H    4.048916   3.996527   8.681986   8.016918   6.521711
    46  O    4.057903   2.789485   5.584516   5.526914   4.332390
    47  H    4.006874   2.870104   6.329031   6.401684   5.270834
    48  H    5.011903   3.720046   5.147534   5.028018   3.918445
    49  Co   3.048362   1.967101   5.828085   5.516838   4.120253
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208551   0.000000
    13  C    2.215531   1.366735   0.000000
    14  N    1.411062   2.211140   1.344956   0.000000
    15  C    6.484702   6.436507   5.944530   5.961477   0.000000
    16  C    6.629332   6.497850   5.732957   5.800683   1.542835
    17  C    5.533468   5.590158   4.628161   4.557754   2.546560
    18  C    4.248728   4.655125   3.709512   3.371594   3.072705
    19  N    5.977118   5.983207   4.816248   4.776390   3.876224
    20  C    5.175614   5.424432   4.132389   3.893578   4.785781
    21  N    3.986028   4.552731   3.350899   2.839353   4.441634
    22  H    7.275552   9.463284   9.138261   7.826756   9.981715
    23  H    5.923764   8.130215   7.774276   6.449264   9.537338
    24  H    5.730061   7.871900   7.588696   6.316702   8.373616
    25  H    7.406881   9.509517   8.843915   7.512067   9.652823
    26  H    7.320554   9.361349   8.753566   7.468988   8.577627
    27  H    3.853536   5.970495   5.398159   4.053904   7.726259
    28  H    7.164328   8.880044   7.948452   6.792807   7.384556
    29  H    5.977064   7.244381   6.106432   5.173984   5.934254
    30  H    3.033424   4.177216   4.909677   4.397974   8.890687
    31  H    4.114113   4.717245   5.736498   5.478433   9.019770
    32  H    2.975279   4.167120   4.879219   4.343788   7.615657
    33  H    3.336117   2.865213   4.092722   4.333537   8.558916
    34  H    3.310726   2.870692   4.082028   4.307962   7.266440
    35  H    1.077192   3.264105   3.238871   2.186571   6.846248
    36  H    3.191386   1.014993   2.120323   3.184747   6.789128
    37  H    3.264857   2.166567   1.077940   2.165614   5.892853
    38  H    5.841602   5.594024   5.272278   5.422748   1.096995
    39  H    6.343486   6.659420   6.160269   5.940247   1.096887
    40  H    7.499422   7.338744   6.924397   7.015105   1.094470
    41  H    7.494490   7.515277   6.678546   6.639366   2.170990
    42  H    7.061883   6.585923   5.863234   6.168262   2.170899
    43  H    3.802577   4.403857   3.717851   3.270877   2.951736
    44  H    6.939537   6.798788   5.631962   5.700321   4.332562
    45  H    5.664874   5.908259   4.554256   4.320933   5.838886
    46  O    3.119285   4.651289   3.843572   2.726226   7.910888
    47  H    4.044494   5.623163   4.798015   3.688914   8.594549
    48  H    2.903506   4.255439   3.635937   2.698272   8.369262
    49  Co   2.902949   4.146457   3.048768   1.952037   6.013880
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506316   0.000000
    18  C    2.646811   1.388419   0.000000
    19  N    2.557560   1.403435   2.212247   0.000000
    20  C    3.700872   2.263179   2.217701   1.365827   0.000000
    21  N    3.763588   2.277837   1.404826   2.211152   1.349293
    22  H   10.329033   9.428209   8.268936   9.882938   9.118320
    23  H    9.743306   8.666533   7.416823   8.997164   8.072082
    24  H    8.793388   7.921200   6.714382   8.495473   7.794866
    25  H    9.636738   8.595196   7.590135   8.737863   7.892935
    26  H    8.747550   7.916487   6.980688   8.290401   7.677852
    27  H    7.720197   6.486727   5.201757   6.700535   5.680882
    28  H    7.126450   6.214493   5.574829   6.277117   5.723219
    29  H    5.286896   4.122367   3.626218   3.874541   3.217886
    30  H    9.349031   8.410439   7.102144   8.978979   8.185529
    31  H    9.712521   9.006259   7.786369   9.767669   9.171800
    32  H    8.297302   7.559223   6.289711   8.364267   7.784971
    33  H    8.958345   8.155644   7.065754   8.701772   8.079998
    34  H    7.894775   7.314707   6.289078   8.103679   7.709791
    35  H    7.073014   5.973264   4.610034   6.455826   5.608511
    36  H    6.870306   6.102945   5.327626   6.496809   6.063519
    37  H    5.446163   4.348458   3.711133   4.317830   3.712493
    38  H    2.196888   2.840275   3.057880   4.179686   4.923830
    39  H    2.197470   2.830714   3.034596   4.177360   4.913619
    40  H    2.172711   3.480840   4.152902   4.708472   5.743971
    41  H    1.099785   2.137158   3.331124   2.848564   4.070196
    42  H    1.099775   2.137057   3.335967   2.841209   4.068048
    43  H    3.082462   2.224595   1.076877   3.268531   3.240189
    44  H    2.841852   2.154297   3.194889   1.014864   2.119791
    45  H    4.674901   3.297926   3.267792   2.165842   1.078834
    46  O    7.562317   6.127586   4.947723   5.962845   4.699135
    47  H    8.189496   6.734574   5.603870   6.469658   5.164501
    48  H    8.070172   6.662201   5.475632   6.525338   5.285936
    49  Co   5.594649   4.157811   2.995127   4.086867   2.929441
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.068246   0.000000
    23  H    7.007818   1.764890   0.000000
    24  H    6.642192   1.769946   1.786181   0.000000
    25  H    7.117173   2.506063   2.519764   3.095580   0.000000
    26  H    6.829632   2.481094   3.095296   2.554846   1.761526
    27  H    4.604036   4.017034   2.545316   2.938612   3.608284
    28  H    5.252709   4.979363   4.841589   4.533694   3.165877
    29  H    3.023644   6.731134   6.023395   5.779993   5.098460
    30  H    6.958500   7.312557   6.066529   6.027293   8.276201
    31  H    7.925262   8.283530   7.297624   6.928596   9.526347
    32  H    6.480302   6.942619   5.993957   5.429999   8.043713
    33  H    7.030519   9.567803   8.282902   8.109238  10.248645
    34  H    6.594696   9.312235   8.252372   7.702757  10.090295
    35  H    4.343224   6.246621   4.903353   4.730733   6.537900
    36  H    5.317172  10.431673   9.112829   8.826014  10.522170
    37  H    3.275135   9.934927   8.574443   8.408552   9.430654
    38  H    4.416437  10.005003   9.454243   8.320184   9.848985
    39  H    4.397002   9.070394   8.753231   7.500950   8.803141
    40  H    5.503395  10.827742  10.486237   9.239309  10.550461
    41  H    4.311829  10.532030  10.063629   9.094872   9.688426
    42  H    4.314479  11.320904  10.653906   9.756991  10.620365
    43  H    2.178750   7.740583   6.965383   6.094819   7.378174
    44  H    3.185565  10.771420   9.912927   9.429671   9.509863
    45  H    2.172899   9.471132   8.335048   8.271867   8.043893
    46  O    3.882586   6.581538   4.952837   5.536476   5.826220
    47  H    4.472443   6.324255   4.675301   5.516957   5.335965
    48  H    4.470164   7.116119   5.429050   6.060977   6.585420
    49  Co   1.930250   6.945453   5.610705   5.617485   6.097503
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.946733   0.000000
    28  H    2.702732   4.219738   0.000000
    29  H    4.864840   4.249679   2.556987   0.000000
    30  H    8.300278   5.091704   9.033914   8.493244   0.000000
    31  H    9.300750   6.498809  10.156593   9.641968   1.765864
    32  H    7.690705   5.037284   8.458749   8.002525   1.787931
    33  H   10.171751   6.772651  10.408304   9.300956   2.531054
    34  H    9.712791   6.759089   9.949696   8.892724   3.095933
    35  H    6.473270   3.031210   6.625179   5.807446   2.717022
    36  H   10.347214   6.982753   9.839026   8.127869   4.745748
    37  H    9.353066   6.111586   8.259993   6.172782   5.967814
    38  H    8.841181   7.585120   7.841819   6.343430   8.141739
    39  H    7.629868   7.126693   6.583022   5.439164   8.630853
    40  H    9.382698   8.765355   8.211925   6.863104   9.799875
    41  H    8.746137   8.148080   6.952777   5.228706  10.224602
    42  H    9.793698   8.528709   8.127765   6.139421   9.802640
    43  H    6.639147   4.907602   5.636405   4.093302   6.433612
    44  H    9.072774   7.633864   6.903231   4.499377   9.953284
    45  H    8.042463   5.935727   5.966513   3.430653   8.633377
    46  O    6.384395   2.633080   5.804693   4.661435   5.044668
    47  H    6.133038   2.613062   5.560586   4.660893   5.697959
    48  H    7.169314   3.279671   6.753867   5.596790   4.528932
    49  Co   6.171025   3.072897   5.088129   3.378526   5.648625
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767404   0.000000
    33  H    2.498259   3.097915   0.000000
    34  H    2.484095   2.544220   1.762862   0.000000
    35  H    3.967493   2.612604   3.825293   3.777929   0.000000
    36  H    5.025409   4.756267   2.904912   2.933586   4.222383
    37  H    6.766750   5.939491   4.976873   4.967651   4.250337
    38  H    8.166379   6.870511   7.628545   6.293727   6.291888
    39  H    8.802193   7.284928   8.610612   7.303033   6.534522
    40  H    9.798795   8.449710   9.383598   8.002784   7.865074
    41  H   10.637780   9.153970   9.974499   8.914641   7.853106
    42  H   10.108495   8.815365   9.134974   8.104430   7.636460
    43  H    6.984375   5.437083   6.519180   5.580076   4.062588
    44  H   10.729052   9.354063   9.575133   8.987624   7.449608
    45  H    9.753230   8.427275   8.546837   8.371916   6.089552
    46  O    6.637901   5.515922   5.944236   6.371574   2.962535
    47  H    7.352848   6.235750   6.796971   7.275380   3.750213
    48  H    6.164964   5.264950   5.295862   5.954847   2.873844
    49  Co   6.920875   5.540467   6.148538   6.081289   3.028496
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560698   0.000000
    38  H    5.871195   5.286779   0.000000
    39  H    7.137972   6.255875   1.783306   0.000000
    40  H    7.602670   6.833936   1.767191   1.767590   0.000000
    41  H    7.928482   6.372422   3.092912   2.540388   2.484004
    42  H    6.810873   5.421148   2.530806   3.093623   2.492072
    43  H    5.107330   3.989564   2.747744   2.711510   4.034625
    44  H    7.231202   5.007374   4.739954   4.746024   4.996644
    45  H    6.536907   4.042308   5.981939   5.973335   6.769699
    46  O    5.594370   4.359155   7.628615   7.653131   9.005056
    47  H    6.557849   5.247609   8.396652   8.275557   9.686897
    48  H    5.140281   4.219073   7.972776   8.181413   9.455941
    49  Co   5.088095   3.392440   5.818999   5.804305   7.106865
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760355   0.000000
    43  H    3.823267   3.833009   0.000000
    44  H    2.891335   2.876341   4.226996   0.000000
    45  H    4.950525   4.947321   4.252103   2.559838   0.000000
    46  O    8.140629   8.098893   5.013055   6.816167   4.650630
    47  H    8.674982   8.770310   5.718625   7.274632   4.983575
    48  H    8.736151   8.524409   5.485427   7.372362   5.231601
    49  Co   6.167666   6.162964   3.205903   5.003903   3.196063
                   46         47         48         49
    46  O    0.000000
    47  H    0.977293   0.000000
    48  H    0.976922   1.631260   0.000000
    49  Co   1.975519   2.635739   2.630999   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.061787    1.156466    1.707148
      2          6           0       -5.125038   -0.286113    1.153756
      3          6           0       -3.864984   -0.680399    0.431625
      4          6           0       -2.854083    0.084917   -0.123908
      5          7           0       -3.455507   -2.008863    0.231235
      6          6           0       -2.249913   -2.027493   -0.406558
      7          7           0       -1.846196   -0.762273   -0.635750
      8          6           0        0.821570    4.942012    1.704475
      9          6           0        2.151369    4.445836    1.097204
     10          6           0        1.979207    3.198317    0.272154
     11          6           0        0.858949    2.427881    0.008786
     12          7           0        3.025514    2.548050   -0.402621
     13          6           0        2.542660    1.437935   -1.037018
     14          7           0        1.222173    1.333178   -0.804105
     15          6           0        2.986316   -2.940758    2.958937
     16          6           0        3.018451   -3.638837    1.583440
     17          6           0        2.233309   -2.907134    0.526486
     18          6           0        1.485753   -1.737705    0.562587
     19          7           0        2.135021   -3.355168   -0.799876
     20          6           0        1.358686   -2.491751   -1.519111
     21          7           0        0.948440   -1.491443   -0.711848
     22          1           0       -5.982352    1.383628    2.253733
     23          1           0       -4.973141    1.892620    0.898279
     24          1           0       -4.221242    1.284923    2.400209
     25          1           0       -5.980820   -0.376857    0.470186
     26          1           0       -5.308495   -0.988366    1.979164
     27          1           0       -2.775593    1.157841   -0.155058
     28          1           0       -3.980698   -2.830511    0.513486
     29          1           0       -1.713215   -2.925241   -0.664534
     30          1           0        0.100313    5.218604    0.924210
     31          1           0        1.003586    5.834500    2.310948
     32          1           0        0.368809    4.185714    2.358695
     33          1           0        2.591231    5.240494    0.475781
     34          1           0        2.871563    4.247999    1.905484
     35          1           0       -0.145467    2.569835    0.371195
     36          1           0        3.991350    2.859399   -0.423420
     37          1           0        3.143881    0.761697   -1.622844
     38          1           0        3.431675   -1.939298    2.912775
     39          1           0        1.962806   -2.854103    3.343747
     40          1           0        3.562799   -3.524041    3.683721
     41          1           0        2.623954   -4.660459    1.684371
     42          1           0        4.061989   -3.741837    1.251891
     43          1           0        1.304529   -1.083479    1.398535
     44          1           0        2.574537   -4.192404   -1.168400
     45          1           0        1.125230   -2.611216   -2.565585
     46          8           0       -1.124900    1.441167   -2.186818
     47          1           0       -1.977264    1.288149   -2.639768
     48          1           0       -0.704973    2.288025   -2.433535
     49         27           0       -0.142397    0.008949   -1.245481
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1989727      0.1798445      0.1208793
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2195.6390944369 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13257 LenP2D=   52386.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.53D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.000169   -0.000486    0.004167 Ang=  -0.48 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9334 S= 0.5878
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -9.52D-03 DF= -4.07D-07 DXR=  5.00D-02 DFR=  2.50D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  4 DX=  3.59D-02 DF= -1.52D-07 DXR=  3.47D-02 DFR=  1.20D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.92D-05 Max=3.00D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.60D-05 Max=9.85D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=7.68D-06 Max=3.49D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=6.46D-06 Max=6.32D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.05D-06 Max=4.82D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.71D-06 Max=3.71D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.43D-06 Max=2.57D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.42D-06 Max=4.13D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.26D-06 Max=3.23D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.69D-06 Max=1.39D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.78D-06 Max=7.44D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.46D-06 Max=7.78D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.09D-06 Max=5.16D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.09D-06 Max=7.65D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.19D-07 Max=5.32D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.45D-07 Max=2.53D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.88D-07 Max=1.29D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.62D-07 Max=1.64D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.24D-07 Max=1.77D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.78D-07 Max=1.28D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.43D-07 Max=4.39D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.65D-08 Max=2.20D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.05D-08 Max=2.82D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.03D-08 Max=1.23D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.04D-08 Max=1.36D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.10D-08 Max=1.01D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=9.39D-09 Max=5.54D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=6.37D-09 Max=2.88D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.56D-09 Max=1.63D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -3.22D-03 DF= -9.82D-10 DXR=  3.23D-03 DFR=  1.04D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.72D-06 Max=3.58D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.51D-06 Max=1.01D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.13D-06 Max=1.50D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.96D-06 Max=7.43D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.81D-06 Max=1.49D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.78D-06 Max=6.52D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.42D-06 Max=3.84D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.81D-07 Max=2.88D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.88D-07 Max=3.65D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.72D-07 Max=2.57D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.60D-07 Max=2.06D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.93D-07 Max=1.50D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.59D-07 Max=1.48D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.72D-07 Max=5.85D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.11D-07 Max=3.24D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.19D-08 Max=3.48D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.26D-08 Max=2.73D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.17D-08 Max=3.22D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.85D-08 Max=1.72D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.27D-08 Max=1.41D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.95D-08 Max=9.48D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.73D-08 Max=1.09D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.06D-08 Max=6.19D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.22D-09 Max=4.56D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.97D-09 Max=3.06D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.24D-09 Max=1.66D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.30D-09 Max=1.02D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.95D-10 Max=4.13D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=4.68D-10 Max=1.37D-08 NDo=     1
 Linear equations converged to 3.522D-09 3.522D-08 after    28 iterations.
 Restarting incremental Fock formation.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.32D-04 DF=  0.00D+00 DXR=  1.32D-04 DFR=  0.00D+00 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.77D-08 Max=5.09D-07 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.74D-08 Max=7.86D-07 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.37D-08 Max=6.53D-07 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.64D-08 Max=7.00D-07 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.29D-08 Max=5.81D-07 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.83D-09 Max=5.17D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.75D-09 Max=3.35D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.06D-09 Max=4.32D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.35D-09 Max=2.51D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.38D-09 Max=1.94D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.66D-09 Max=1.14D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.85D-09 Max=7.30D-08 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.16D-09 Max=4.06D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=9.72D-10 Max=3.24D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.35D-10 Max=4.36D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.77D-10 Max=3.78D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.54D-10 Max=3.62D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.67D-10 Max=1.76D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.91D-10 Max=1.82D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.25D-10 Max=7.64D-09 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.72D-10 Max=5.50D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.20D-10 Max=5.52D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.61D-11 Max=4.09D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.34D-11 Max=2.33D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.28D-11 Max=1.63D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.93D-11 Max=1.55D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.75D-11 Max=1.41D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.22D-11 Max=9.26D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=5.46D-12 Max=2.95D-10 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=4.14D-12 Max=1.32D-10 NDo=     1
 Linear equations converged to 2.467D-11 2.467D-10 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54000822     a.u. after   10 cycles
            Convg  =    0.1611D-07                   107 Fock formations.
              S**2 =  0.9160                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9160 S= 0.5798
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9160,   after     0.7506
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13257 LenP2D=   52386.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000162260   -0.000098899   -0.000168795
      3        6           0.001289185    0.001780056    0.000739259
      4        6           0.000447974   -0.000794277    0.000598767
      5        7          -0.000453596   -0.000314278   -0.001094622
      6        6           0.000889565    0.000350993    0.001148970
      7        7          -0.000754983   -0.001866202   -0.002062945
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000606029    0.000230448   -0.000456937
     10        6           0.000346361   -0.000266387    0.000146055
     11        6           0.000544732    0.000688049   -0.000058269
     12        7          -0.000840468   -0.000171377   -0.000274798
     13        6           0.001209479    0.000003205    0.000225614
     14        7          -0.000625209    0.000219746   -0.000866613
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000139882   -0.000024109   -0.000146952
     17        6          -0.000688857    0.000588837    0.000750791
     18        6           0.000548262   -0.000356013   -0.000035757
     19        7           0.000154784   -0.000305295   -0.000026835
     20        6          -0.000182089   -0.000033711    0.000048927
     21        7           0.000028347   -0.000852681   -0.000855045
     22        1          -0.000256121   -0.000032111   -0.000148569
     23        1          -0.000010466    0.000186548    0.000254480
     24        1          -0.000003631   -0.000229129   -0.000349690
     25        1          -0.000208769   -0.000541018    0.000348823
     26        1           0.000040003    0.000262792   -0.000256624
     27        1           0.000229151    0.000136859    0.000124008
     28        1          -0.000159915    0.000051985   -0.000001175
     29        1          -0.000159261    0.000119795   -0.000222659
     30        1           0.000629094   -0.000153333    0.000231983
     31        1          -0.000009304   -0.000008879    0.000152862
     32        1          -0.000130441    0.000383874   -0.000286957
     33        1           0.000254154   -0.000544277    0.000323710
     34        1          -0.000447039   -0.000038645   -0.000332874
     35        1          -0.000275731    0.000047288   -0.000299814
     36        1          -0.000180356    0.000018281   -0.000061232
     37        1          -0.000008908    0.000010252    0.000072121
     38        1          -0.000138547   -0.000053068   -0.000007865
     39        1          -0.000012180   -0.000034695    0.000002363
     40        1          -0.000038958   -0.000047290   -0.000051345
     41        1          -0.000042252   -0.000022312   -0.000047015
     42        1          -0.000000390   -0.000045810   -0.000070888
     43        1          -0.000055813    0.000164271   -0.000165121
     44        1           0.000048599    0.000055622   -0.000015771
     45        1          -0.000006751    0.000143606   -0.000076559
     46        8          -0.000933571   -0.000510087   -0.001100616
     47        1           0.000062130    0.000604160    0.000484592
     48        1           0.000142227   -0.000389050    0.000174150
     49       27           0.000369901    0.001909929    0.003358900
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003358900 RMS     0.000574494

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001435486 RMS     0.000288426
 Search for a local minimum.
 Step number  33 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33
 DE= -2.11D-04 DEPred=-2.02D-04 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 2.54D-01 DXNew= 5.0454D+00 7.6317D-01
 Trust test= 1.05D+00 RLast= 2.54D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00035   0.00182   0.00229   0.00237   0.00244
     Eigenvalues ---    0.00283   0.00487   0.00759   0.00794   0.00958
     Eigenvalues ---    0.01203   0.01448   0.01507   0.01561   0.01752
     Eigenvalues ---    0.01785   0.01850   0.01874   0.01878   0.01959
     Eigenvalues ---    0.02072   0.02104   0.02201   0.02245   0.02277
     Eigenvalues ---    0.02348   0.02533   0.02746   0.03567   0.03604
     Eigenvalues ---    0.03975   0.04066   0.04160   0.04596   0.04834
     Eigenvalues ---    0.05295   0.05300   0.05327   0.05336   0.05367
     Eigenvalues ---    0.05407   0.05572   0.05586   0.05643   0.05764
     Eigenvalues ---    0.07991   0.08835   0.09317   0.09404   0.09512
     Eigenvalues ---    0.09651   0.10717   0.11677   0.12102   0.12926
     Eigenvalues ---    0.12935   0.13200   0.13702   0.14623   0.15955
     Eigenvalues ---    0.15987   0.15996   0.15996   0.15999   0.15999
     Eigenvalues ---    0.16001   0.16001   0.16005   0.16007   0.16011
     Eigenvalues ---    0.16017   0.16028   0.16048   0.16079   0.16218
     Eigenvalues ---    0.16275   0.16348   0.16449   0.21226   0.22058
     Eigenvalues ---    0.22284   0.22721   0.22805   0.23231   0.23486
     Eigenvalues ---    0.23577   0.24061   0.24286   0.24766   0.24850
     Eigenvalues ---    0.25812   0.27343   0.28023   0.28135   0.31747
     Eigenvalues ---    0.32190   0.32232   0.33711   0.33719   0.33774
     Eigenvalues ---    0.33808   0.33878   0.34001   0.34016   0.34024
     Eigenvalues ---    0.34048   0.34090   0.34196   0.34238   0.34263
     Eigenvalues ---    0.34400   0.34846   0.36017   0.36189   0.36197
     Eigenvalues ---    0.36336   0.36360   0.36447   0.39220   0.39556
     Eigenvalues ---    0.40164   0.42718   0.42923   0.43192   0.45191
     Eigenvalues ---    0.45427   0.45558   0.45578   0.45614   0.45812
     Eigenvalues ---    0.47470   0.49462   0.49742   0.50222   0.50856
     Eigenvalues ---    0.54314   0.54772   0.549671000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-8.05111507D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.01325    0.88423    0.76657   -3.11177    2.44772
 Iteration  1 RMS(Cart)=  0.01741007 RMS(Int)=  0.00198731
 Iteration  2 RMS(Cart)=  0.00028461 RMS(Int)=  0.00197462
 New curvilinear step failed, DQL= 3.43D-06 SP=-3.45D-01.
 ITry= 1 IFail=1 DXMaxC= 9.91D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01718034 RMS(Int)=  0.00198896
 Iteration  2 RMS(Cart)=  0.00025637 RMS(Int)=  0.00197834
 New curvilinear step failed, DQL= 1.56D-04 SP=-3.11D-03.
 ITry= 2 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02455241 RMS(Int)=  0.00199046
 Iteration  2 RMS(Cart)=  0.00042016 RMS(Int)=  0.00197294
 New curvilinear step failed, DQL= 3.29D-04 SP=-4.00D-03.
 ITry= 3 IFail=1 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03500191 RMS(Int)=  0.00203222
 Iteration  2 RMS(Cart)=  0.00096899 RMS(Int)=  0.00195851
 New curvilinear step failed, DQL= 3.12D-04 SP=-1.04D-02.
 ITry= 4 IFail=1 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04644909 RMS(Int)=  0.00219772
 Iteration  2 RMS(Cart)=  0.00187163 RMS(Int)=  0.00193493
 New curvilinear step failed, DQL= 2.56D-04 SP=-2.03D-02.
 ITry= 5 IFail=1 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05825101 RMS(Int)=  0.00257420
 Iteration  2 RMS(Cart)=  0.00310239 RMS(Int)=  0.00190217
 New curvilinear step failed, DQL= 2.18D-04 SP=-2.63D-02.
 ITry= 6 IFail=1 DXMaxC= 3.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07016684 RMS(Int)=  0.00320322
 Iteration  2 RMS(Cart)=  0.00465884 RMS(Int)=  0.00186023
 New curvilinear step failed, DQL= 2.01D-04 SP=-1.36D-02.
 ITry= 7 IFail=1 DXMaxC= 3.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08208217 RMS(Int)=  0.00407771
 Iteration  2 RMS(Cart)=  0.00654329 RMS(Int)=  0.00180913
 Iteration  3 RMS(Cart)=  0.00006981 RMS(Int)=  0.00180905
 New curvilinear step failed, DQL= 5.92D-07 SP=-3.28D-01.
 ITry= 8 IFail=1 DXMaxC= 4.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09291406 RMS(Int)=  0.00512008
 Iteration  2 RMS(Cart)=  0.00909862 RMS(Int)=  0.00174898
 Iteration  3 RMS(Cart)=  0.00011962 RMS(Int)=  0.00174851
 New curvilinear step failed, DQL= 1.10D-06 SP=-2.73D-01.
 ITry= 9 IFail=1 DXMaxC= 5.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09320023 RMS(Int)=  0.00693586
 Iteration  2 RMS(Cart)=  0.02075399 RMS(Int)=  0.00169035
 Iteration  3 RMS(Cart)=  0.00037142 RMS(Int)=  0.00167868
 New curvilinear step failed, DQL= 7.85D-05 SP=-1.78D-02.
 ITry=10 IFail=1 DXMaxC= 6.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00349546 RMS(Int)=  0.00758302 XScale=  5.10331793
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00349545 RMS(Int)=  0.00582164 XScale=  2.55169360
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00349546 RMS(Int)=  0.00412698 XScale=  1.70115691
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00349569 RMS(Int)=  0.00263038 XScale=  1.27583724
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00349715 RMS(Int)=  0.00188320 XScale=  1.02047787
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00009513 RMS(Int)=  0.00188148 XScale=  1.02034587
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000083 RMS(Int)=  0.00188148 XScale=  1.02041112
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000083 RMS(Int)=  0.00188148 XScale=  1.02047640
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000083 RMS(Int)=  0.00188147 XScale=  1.02054170
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000083 RMS(Int)=  0.00188147 XScale=  1.02060699
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000083 RMS(Int)=  0.00188147 XScale=  1.02067218
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000005 RMS(Int)=  0.00188147 XScale=  1.02067188
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00014507 RMS(Int)=  0.00021571 XScale=  5.06099342
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00014503 RMS(Int)=  0.00016410 XScale=  2.53052220
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00014497 RMS(Int)=  0.00011371 XScale=  1.68703315
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00014489 RMS(Int)=  0.00006730 XScale=  1.26528994
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00014474 RMS(Int)=  0.00004158 XScale=  1.01224537
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000138 RMS(Int)=  0.00004158 XScale=  1.01225072
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39517   0.00035   0.00001   0.00000   0.00001  -6.39515
    Y1       -5.00419  -0.00002   0.00001   0.00000   0.00001  -5.00418
    Z1        5.81251   0.00005   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00081   0.00000   0.00000  -0.00001  -3.86644
    Y8        7.95288   0.00035  -0.00001   0.00000  -0.00001   7.95287
    Z8        5.10348  -0.00034   0.00000   0.00000   0.00000   5.10348
   X15        9.87680  -0.00024  -0.00001   0.00000  -0.00001   9.87680
   Y15        0.52822  -0.00010  -0.00001   0.00000  -0.00001   0.52822
   Z15        4.60240  -0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.92223   0.00016   0.00442  -0.00404  -0.00048   2.92175
    R2        2.06819   0.00007  -0.00011   0.00012   0.00001   2.06820
    R3        2.07358  -0.00006  -0.00020   0.00021   0.00000   2.07359
    R4        2.07298  -0.00033  -0.00009   0.00071   0.00062   2.07360
    R5        2.84382   0.00056  -0.00140  -0.00127  -0.00006   2.84375
    R6        2.07686   0.00029  -0.00103   0.00065  -0.00038   2.07649
    R7        2.07708  -0.00030  -0.00041   0.00077   0.00035   2.07743
    R8        2.61592  -0.00108  -0.00113  -0.00174   0.00100   2.61692
    R9        2.65414   0.00016  -0.00056   0.00159   0.00013   2.65427
   R10        2.66950  -0.00044  -0.00126   0.00121   0.00340   2.67290
   R11        2.03380  -0.00004  -0.00018   0.00022   0.00005   2.03385
   R12        2.57765  -0.00009   0.00081   0.00013  -0.00061   2.57703
   R13        1.91842  -0.00009   0.00000   0.00003   0.00003   1.91845
   R14        2.54679  -0.00023   0.00080  -0.00169  -0.00103   2.54575
   R15        2.03578  -0.00007  -0.00006   0.00034   0.00028   2.03606
   R16        3.71728   0.00033  -0.00135   0.00007   0.00190   3.71919
   R17        2.91737   0.00053  -0.00021  -0.00022  -0.00196   2.91541
   R18        2.07485  -0.00057  -0.00050   0.00048  -0.00003   2.07483
   R19        2.06791   0.00009  -0.00006   0.00007   0.00001   2.06793
   R20        2.07438  -0.00050  -0.00111   0.00130   0.00018   2.07456
   R21        2.84506  -0.00037  -0.00055   0.00001   0.00062   2.84567
   R22        2.07966  -0.00068  -0.00019   0.00026   0.00007   2.07973
   R23        2.07967  -0.00053  -0.00134   0.00152   0.00019   2.07986
   R24        2.61706  -0.00091  -0.00249  -0.00086   0.00050   2.61756
   R25        2.65433  -0.00024   0.00196   0.00022   0.00074   2.65506
   R26        2.66652  -0.00053  -0.00116  -0.00116   0.00022   2.66674
   R27        2.03560   0.00000  -0.00016   0.00016  -0.00001   2.03559
   R28        2.58275   0.00007  -0.00030   0.00134  -0.00122   2.58153
   R29        1.91806  -0.00005  -0.00005  -0.00003  -0.00008   1.91798
   R30        2.54160   0.00035   0.00001   0.00014   0.00008   2.54168
   R31        2.03701  -0.00006  -0.00028   0.00033   0.00005   2.03706
   R32        3.68881  -0.00016   0.00689  -0.01515  -0.00600   3.68282
   R33        2.91553  -0.00001  -0.00020   0.00022  -0.00003   2.91550
   R34        2.07302   0.00000  -0.00001  -0.00004  -0.00005   2.07297
   R35        2.07282   0.00003   0.00006  -0.00008  -0.00002   2.07280
   R36        2.06825  -0.00006   0.00007   0.00007   0.00014   2.06839
   R37        2.84653  -0.00025   0.00003  -0.00066   0.00031   2.84684
   R38        2.07829   0.00000   0.00027  -0.00033  -0.00005   2.07824
   R39        2.07827   0.00000  -0.00022   0.00027   0.00006   2.07833
   R40        2.62373  -0.00076  -0.00010  -0.00033   0.00097   2.62470
   R41        2.65211   0.00026   0.00012  -0.00090  -0.00105   2.65106
   R42        2.65474  -0.00002   0.00039  -0.00112   0.00046   2.65519
   R43        2.03500  -0.00007  -0.00001   0.00017   0.00016   2.03516
   R44        2.58104   0.00011  -0.00029   0.00085   0.00000   2.58104
   R45        1.91782   0.00003   0.00006  -0.00009  -0.00003   1.91778
   R46        2.54979  -0.00020   0.00027  -0.00057  -0.00041   2.54938
   R47        2.03870   0.00004   0.00007  -0.00014  -0.00007   2.03863
   R48        3.64764  -0.00022   0.00783  -0.00797   0.00090   3.64854
   R49        1.84682  -0.00065  -0.00096   0.00080  -0.00017   1.84665
   R50        1.84612  -0.00044  -0.00013   0.00005  -0.00009   1.84603
   R51        3.73319   0.00077   0.01538  -0.01299   0.00239   3.73558
    A1        1.91553   0.00005   0.00175  -0.00198  -0.00023   1.91530
    A2        1.94481   0.00044  -0.00076  -0.00043  -0.00118   1.94363
    A3        1.94623  -0.00039  -0.00121   0.00252   0.00133   1.94756
    A4        1.87219  -0.00023   0.00107  -0.00002   0.00105   1.87324
    A5        1.88039   0.00023   0.00125  -0.00324  -0.00199   1.87840
    A6        1.90209  -0.00010  -0.00199   0.00297   0.00099   1.90308
    A7        1.96264   0.00017  -0.00302  -0.00270   0.00071   1.96335
    A8        1.90864  -0.00036   0.00044   0.00186  -0.00007   1.90858
    A9        1.91146   0.00024   0.00203  -0.00115  -0.00035   1.91111
   A10        1.90911   0.00031  -0.00323   0.00538   0.00020   1.90931
   A11        1.90997  -0.00029   0.00441  -0.00367  -0.00126   1.90872
   A12        1.85913  -0.00009  -0.00052   0.00046   0.00077   1.85990
   A13        2.29053  -0.00004  -0.00194  -0.00277   0.00183   2.29236
   A14        2.16566   0.00007   0.00225   0.00117  -0.00215   2.16351
   A15        1.82633  -0.00001  -0.00058   0.00096  -0.00029   1.82604
   A16        1.91227   0.00016   0.00049  -0.00001  -0.00024   1.91203
   A17        2.23449   0.00005  -0.00035  -0.00060  -0.00056   2.23393
   A18        2.13572  -0.00021  -0.00043   0.00087   0.00086   2.13658
   A19        1.91486  -0.00001   0.00118  -0.00196   0.00028   1.91513
   A20        2.18345  -0.00012  -0.00066   0.00173   0.00053   2.18398
   A21        2.18486   0.00012  -0.00043   0.00016  -0.00081   2.18405
   A22        1.90865  -0.00036  -0.00211   0.00176   0.00142   1.91007
   A23        2.16963   0.00038   0.00153  -0.00164  -0.00092   2.16871
   A24        2.20480  -0.00002   0.00062  -0.00030  -0.00054   2.20426
   A25        1.86259   0.00021   0.00090  -0.00069  -0.00116   1.86143
   A26        2.08881  -0.00036   0.00455  -0.02229  -0.00856   2.08026
   A27        2.31889   0.00011  -0.00411   0.02165   0.01006   2.32895
   A28        1.94686  -0.00009   0.00058  -0.00101  -0.00043   1.94643
   A29        1.91437   0.00018   0.00086  -0.00088  -0.00002   1.91435
   A30        1.94796  -0.00012  -0.00112   0.00235   0.00123   1.94919
   A31        1.87303   0.00012  -0.00043  -0.00012  -0.00056   1.87248
   A32        1.90302  -0.00004  -0.00098   0.00119   0.00021   1.90323
   A33        1.87572  -0.00005   0.00113  -0.00164  -0.00051   1.87521
   A34        1.96425  -0.00012  -0.00065  -0.00280   0.00038   1.96463
   A35        1.91169   0.00017   0.00014   0.00022  -0.00082   1.91087
   A36        1.90982  -0.00009   0.00126   0.00067   0.00095   1.91077
   A37        1.91197  -0.00010   0.00146  -0.00037  -0.00009   1.91188
   A38        1.90537   0.00020  -0.00225   0.00228  -0.00114   1.90422
   A39        1.85768  -0.00006   0.00008   0.00017   0.00075   1.85843
   A40        2.28855  -0.00048   0.00054  -0.00370   0.00263   2.29118
   A41        2.16723   0.00043  -0.00049   0.00366  -0.00266   2.16456
   A42        1.82726   0.00005  -0.00015   0.00014   0.00004   1.82730
   A43        1.91020   0.00026   0.00033   0.00077  -0.00033   1.90987
   A44        2.23568  -0.00007  -0.00046  -0.00038  -0.00003   2.23566
   A45        2.13658  -0.00018  -0.00001  -0.00030   0.00050   2.13707
   A46        1.91330   0.00011  -0.00007  -0.00075  -0.00024   1.91306
   A47        2.18544  -0.00012  -0.00046   0.00063  -0.00012   2.18532
   A48        2.18441   0.00001   0.00050   0.00015   0.00036   2.18477
   A49        1.90683  -0.00047  -0.00112  -0.00003   0.00067   1.90750
   A50        2.17095   0.00022   0.00170  -0.00057   0.00023   2.17118
   A51        2.20540   0.00025  -0.00058   0.00058  -0.00089   2.20450
   A52        1.86718   0.00005   0.00101  -0.00016  -0.00015   1.86703
   A53        2.06759  -0.00040   0.00314  -0.01187   0.00104   2.06863
   A54        2.34621   0.00035  -0.00575   0.01247  -0.00300   2.34321
   A55        1.94667   0.00001   0.00030  -0.00042  -0.00012   1.94655
   A56        1.94760  -0.00004   0.00053   0.00020   0.00072   1.94832
   A57        1.91590  -0.00003   0.00001  -0.00022  -0.00022   1.91568
   A58        1.89807  -0.00002  -0.00009   0.00043   0.00034   1.89841
   A59        1.87607   0.00007  -0.00006  -0.00042  -0.00048   1.87558
   A60        1.87682   0.00002  -0.00074   0.00045  -0.00029   1.87653
   A61        1.97679   0.00015   0.00043  -0.00242   0.00014   1.97693
   A62        1.90818  -0.00004   0.00120  -0.00059   0.00036   1.90854
   A63        1.90807   0.00005  -0.00105   0.00121  -0.00078   1.90728
   A64        1.90568  -0.00007   0.00097   0.00002   0.00033   1.90601
   A65        1.90555  -0.00011  -0.00061   0.00126   0.00000   1.90555
   A66        1.85566   0.00001  -0.00104   0.00071  -0.00005   1.85561
   A67        2.30708   0.00039  -0.00038  -0.00331  -0.00141   2.30566
   A68        2.14668  -0.00041   0.00077   0.00265   0.00128   2.14796
   A69        1.82942   0.00002  -0.00027   0.00067   0.00013   1.82956
   A70        1.90709   0.00008   0.00033  -0.00046  -0.00045   1.90664
   A71        2.24272   0.00008   0.00012  -0.00089  -0.00057   2.24215
   A72        2.13336  -0.00016  -0.00052   0.00135   0.00103   2.13439
   A73        1.91311  -0.00003   0.00024  -0.00045   0.00015   1.91326
   A74        2.18489  -0.00001   0.00006   0.00067   0.00053   2.18543
   A75        2.18518   0.00004  -0.00028  -0.00022  -0.00069   2.18449
   A76        1.90331  -0.00024   0.00016  -0.00042   0.00025   1.90356
   A77        2.16977   0.00014   0.00013  -0.00006  -0.00018   2.16959
   A78        2.21011   0.00010  -0.00032   0.00050  -0.00008   2.21003
   A79        1.87183   0.00016  -0.00042   0.00073  -0.00008   1.87175
   A80        2.21831  -0.00063   0.00743  -0.01034  -0.00006   2.21826
   A81        2.19282   0.00047  -0.00702   0.00988   0.00029   2.19311
   A82        1.97532  -0.00016  -0.00101   0.00174   0.00010   1.97542
   A83        2.14254   0.00038  -0.01084  -0.00032  -0.01178   2.13076
   A84        2.13533  -0.00016   0.00941  -0.00148   0.00731   2.14264
   A85        2.50036   0.00144  -0.03829   0.03607   0.00554   2.50590
   A86        1.67000  -0.00053   0.00640  -0.00860   0.00048   1.67048
   A87        1.57196   0.00043   0.00154  -0.00243  -0.00248   1.56949
   A88        1.64060   0.00027   0.00604   0.00153   0.00171   1.64231
   A89        1.53438  -0.00036   0.01334  -0.00938   0.00245   1.53683
   A90        2.92356  -0.00016  -0.02271   0.01837  -0.00490   2.91866
    D1       -3.10535   0.00005  -0.00772   0.01942   0.01144  -3.09390
    D2        1.05339  -0.00021  -0.00191   0.01307   0.01076   1.06415
    D3       -0.97781  -0.00003  -0.00267   0.01210   0.01008  -0.96773
    D4        1.10665   0.00002  -0.00970   0.02098   0.01103   1.11768
    D5       -1.01780  -0.00023  -0.00389   0.01463   0.01035  -1.00745
    D6       -3.04899  -0.00006  -0.00465   0.01367   0.00966  -3.03934
    D7       -1.02306   0.00012  -0.00578   0.01568   0.00965  -1.01341
    D8        3.13567  -0.00014   0.00003   0.00933   0.00897  -3.13855
    D9        1.10447   0.00003  -0.00073   0.00836   0.00828   1.11276
   D10       -0.34623   0.00019  -0.25549   0.27440   0.01951  -0.32673
   D11        2.74994   0.00060  -0.25183   0.25245   0.00209   2.75203
   D12        1.77795   0.00007  -0.25923   0.27875   0.02003   1.79799
   D13       -1.40906   0.00047  -0.25557   0.25680   0.00262  -1.40643
   D14       -2.47461  -0.00003  -0.25920   0.28028   0.02036  -2.45426
   D15        0.62156   0.00037  -0.25554   0.25833   0.00294   0.62450
   D16        3.09093   0.00046  -0.00628  -0.00974  -0.01331   3.07761
   D17       -0.01060   0.00030   0.00133  -0.01725  -0.01530  -0.02590
   D18       -0.01179   0.00012  -0.00936   0.00903   0.00166  -0.01013
   D19       -3.11332  -0.00004  -0.00175   0.00151  -0.00033  -3.11364
   D20       -3.09894  -0.00016   0.01390   0.00020   0.01168  -3.08726
   D21        0.04880  -0.00022   0.00166   0.01161   0.01247   0.06127
   D22        0.00736   0.00015   0.01684  -0.01695  -0.00176   0.00559
   D23       -3.12809   0.00009   0.00460  -0.00554  -0.00098  -3.12906
   D24        0.01213  -0.00034  -0.00132   0.00197  -0.00098   0.01114
   D25       -2.97906  -0.00014  -0.00958   0.00720  -0.00408  -2.98314
   D26        3.11635  -0.00018  -0.00841   0.00894   0.00083   3.11719
   D27        0.12516   0.00001  -0.01668   0.01417  -0.00226   0.12290
   D28        0.00000  -0.00038  -0.01844   0.01899   0.00123   0.00123
   D29        3.12666   0.00002  -0.00917   0.00640  -0.00090   3.12576
   D30        3.13544  -0.00032  -0.00613   0.00758   0.00045   3.13589
   D31       -0.02109   0.00008   0.00315  -0.00501  -0.00168  -0.02277
   D32       -0.00728   0.00044   0.01202  -0.01274  -0.00016  -0.00744
   D33        2.95576   0.00015   0.02196  -0.02488   0.00099   2.95676
   D34       -3.13357   0.00002   0.00254   0.00018   0.00203  -3.13154
   D35       -0.17052  -0.00027   0.01248  -0.01196   0.00318  -0.16734
   D36        0.73131  -0.00033   0.05233  -0.05564  -0.00007   0.73124
   D37        2.55532   0.00004   0.05278  -0.04889   0.00611   2.56143
   D38       -0.78014  -0.00019   0.03110  -0.03385  -0.00041  -0.78055
   D39       -2.21323  -0.00006   0.04122  -0.04470  -0.00223  -2.21546
   D40       -0.38922   0.00031   0.04168  -0.03795   0.00395  -0.38528
   D41        2.55850   0.00008   0.01999  -0.02291  -0.00257   2.55593
   D42       -1.09089   0.00027  -0.01805   0.01415  -0.00386  -1.09475
   D43        1.04045   0.00018  -0.01653   0.01193  -0.00430   1.03615
   D44        3.07070   0.00015  -0.01565   0.01264  -0.00333   3.06737
   D45        3.11953   0.00005  -0.01844   0.01551  -0.00289   3.11664
   D46       -1.03232  -0.00004  -0.01691   0.01329  -0.00333  -1.03565
   D47        0.99794  -0.00007  -0.01603   0.01400  -0.00236   0.99558
   D48        1.04274   0.00006  -0.01970   0.01665  -0.00302   1.03972
   D49       -3.10911  -0.00002  -0.01818   0.01443  -0.00346  -3.11257
   D50       -1.07886  -0.00005  -0.01729   0.01514  -0.00248  -1.08134
   D51       -0.03409   0.00027   0.07642  -0.08204  -0.00576  -0.03985
   D52        3.12905   0.00010   0.08316  -0.08898  -0.00602   3.12303
   D53       -2.16527   0.00021   0.07565  -0.08015  -0.00490  -2.17017
   D54        0.99787   0.00003   0.08238  -0.08709  -0.00516   0.99271
   D55        2.09004   0.00022   0.07600  -0.08144  -0.00510   2.08494
   D56       -1.03001   0.00004   0.08273  -0.08838  -0.00536  -1.03537
   D57       -3.11983  -0.00006   0.00152   0.00148   0.00289  -3.11694
   D58       -0.01893   0.00018   0.00289   0.00409   0.00698  -0.01195
   D59        0.00333   0.00009  -0.00427   0.00747   0.00308   0.00642
   D60        3.10424   0.00034  -0.00289   0.01007   0.00716   3.11140
   D61        3.12349  -0.00017  -0.00344   0.00002  -0.00324   3.12025
   D62       -0.02727   0.00001  -0.00628   0.00337  -0.00283  -0.03010
   D63       -0.00132  -0.00030   0.00176  -0.00533  -0.00348  -0.00481
   D64        3.13110  -0.00012  -0.00108  -0.00198  -0.00307   3.12803
   D65       -0.00419   0.00014   0.00529  -0.00702  -0.00162  -0.00581
   D66        3.07621   0.00018  -0.02600  -0.00030  -0.02612   3.05009
   D67       -3.10786  -0.00009   0.00406  -0.00944  -0.00541  -3.11327
   D68       -0.02745  -0.00005  -0.02723  -0.00272  -0.02992  -0.05737
   D69       -0.00127   0.00040   0.00151   0.00113   0.00262   0.00134
   D70       -3.13715   0.00010  -0.00570   0.00469  -0.00107  -3.13822
   D71       -3.13370   0.00023   0.00437  -0.00222   0.00220  -3.13150
   D72        0.01361  -0.00008  -0.00284   0.00134  -0.00149   0.01212
   D73        0.00330  -0.00033  -0.00411   0.00353  -0.00062   0.00268
   D74       -3.06295  -0.00034   0.03266  -0.00335   0.02922  -3.03373
   D75        3.13903  -0.00002   0.00328  -0.00012   0.00316  -3.14099
   D76        0.07278  -0.00003   0.04005  -0.00700   0.03300   0.10579
   D77       -0.42406  -0.00014  -0.03197   0.04018   0.00835  -0.41570
   D78       -2.25750  -0.00024  -0.03281   0.03727   0.00267  -2.25483
   D79        1.09987  -0.00006  -0.01441   0.01993   0.00696   1.10682
   D80        2.63555  -0.00012  -0.07274   0.04819  -0.02420   2.61135
   D81        0.80210  -0.00022  -0.07358   0.04528  -0.02989   0.77222
   D82       -2.12371  -0.00003  -0.05518   0.02794  -0.02560  -2.14931
   D83       -1.07527   0.00007   0.00697  -0.01288  -0.00576  -1.08103
   D84        3.07862   0.00008   0.00455  -0.01083  -0.00653   3.07209
   D85        1.05377   0.00006   0.00571  -0.01203  -0.00623   1.04754
   D86        1.05157   0.00002   0.00744  -0.01249  -0.00489   1.04668
   D87       -1.07772   0.00003   0.00502  -0.01044  -0.00567  -1.08339
   D88       -3.10257   0.00001   0.00618  -0.01164  -0.00537  -3.10794
   D89        3.13050  -0.00001   0.00685  -0.01195  -0.00494   3.12556
   D90        1.00121   0.00000   0.00444  -0.00990  -0.00571   0.99550
   D91       -1.02364  -0.00001   0.00559  -0.01110  -0.00541  -1.02905
   D92       -0.00921   0.00004  -0.03040   0.02614  -0.00474  -0.01396
   D93        3.13154   0.00006  -0.04554   0.04217  -0.00415   3.12739
   D94        2.12147   0.00005  -0.02786   0.02376  -0.00395   2.11752
   D95       -1.02096   0.00007  -0.04300   0.03979  -0.00336  -1.02432
   D96       -2.13966  -0.00004  -0.02890   0.02532  -0.00383  -2.14349
   D97        1.00109  -0.00003  -0.04404   0.04135  -0.00324   0.99786
   D98       -3.13978  -0.00002  -0.00785   0.00695  -0.00171  -3.14149
   D99       -0.00276   0.00008  -0.00424   0.00529   0.00099  -0.00177
   D100       0.00254  -0.00003   0.00536  -0.00696  -0.00223   0.00031
   D101       3.13956   0.00007   0.00897  -0.00863   0.00047   3.14003
   D102       3.13857   0.00005   0.00038   0.00287   0.00413  -3.14048
   D103      -0.00402  -0.00005   0.00197  -0.00043   0.00188  -0.00215
   D104      -0.00366   0.00006  -0.01112   0.01516   0.00459   0.00093
   D105       3.13693  -0.00004  -0.00954   0.01185   0.00233   3.13926
   D106      -0.00054   0.00000   0.00224  -0.00363  -0.00090  -0.00144
   D107      -3.12036   0.00001   0.00562  -0.01714  -0.01052  -3.13089
   D108      -3.13790  -0.00010  -0.00109  -0.00208  -0.00339  -3.14130
   D109       0.02546  -0.00008   0.00229  -0.01559  -0.01302   0.01244
   D110       0.00347  -0.00006   0.01299  -0.01807  -0.00534  -0.00187
   D111      -3.13889  -0.00011   0.00073  -0.00044  -0.00020  -3.13909
   D112      -3.13711   0.00003   0.01139  -0.01477  -0.00309  -3.14021
   D113       0.00371  -0.00001  -0.00087   0.00286   0.00205   0.00576
   D114      -0.00179   0.00004  -0.00928   0.01321   0.00380   0.00201
   D115       3.11844   0.00001  -0.01215   0.02615   0.01324   3.13168
   D116       3.14059   0.00008   0.00333  -0.00493  -0.00149   3.13910
   D117      -0.02237   0.00006   0.00046   0.00801   0.00795  -0.01442
   D118      -1.47187  -0.00077   0.00727   0.00833   0.01061  -1.46126
   D119       1.05035   0.00065  -0.02920   0.04395   0.01696   1.06731
   D120       2.76853   0.00009   0.01212   0.02065   0.03230   2.80083
   D121       1.69530  -0.00075   0.01098  -0.00737  -0.00069   1.69461
   D122      -2.06566   0.00068  -0.02549   0.02825   0.00566  -2.06000
   D123      -0.34748   0.00011   0.01583   0.00495   0.02099  -0.32649
   D124      -0.64149   0.00097   0.01462   0.02135   0.03964  -0.60185
   D125       3.14052  -0.00046   0.05268  -0.01536   0.03406  -3.10861
   D126       1.41084   0.00003   0.01116   0.00769   0.01857   1.42941
   D127       2.77874   0.00073   0.03385   0.02134   0.05878   2.83752
   D128       0.27756  -0.00070   0.07191  -0.01537   0.05320   0.33075
   D129      -1.45212  -0.00021   0.03040   0.00768   0.03771  -1.41441
         Item               Value     Threshold  Converged?
 Maximum Force            0.001423     0.000015     NO 
 RMS     Force            0.000286     0.000010     NO 
 Maximum Displacement     0.098715     0.000060     NO 
 RMS     Displacement     0.017501     0.000040     NO 
 Predicted change in Energy=-6.076240D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384170   -2.648098    3.075846
      2          6           0       -2.524458   -3.707891    2.349053
      3          6           0       -1.551636   -3.093458    1.379176
      4          6           0       -1.518188   -1.842655    0.785805
      5          7           0       -0.380824   -3.728733    0.933679
      6          6           0        0.317716   -2.887606    0.118665
      7          7           0       -0.343461   -1.719117    0.007733
      8          6           0       -2.046030    4.208480    2.700646
      9          6           0       -0.912298    4.797910    1.836146
     10          6           0       -0.342363    3.794776    0.868402
     11          6           0       -0.632923    2.456096    0.663080
     12          7           0        0.684102    4.081239   -0.047201
     13          6           0        0.990796    2.956236   -0.758892
     14          7           0        0.206374    1.943485   -0.348966
     15          6           0        5.226577    0.279520    2.435486
     16          6           0        5.444248   -0.202420    0.986128
     17          6           0        4.171682   -0.265001    0.182295
     18          6           0        2.850475    0.014669    0.506848
     19          7           0        4.134933   -0.659728   -1.163408
     20          6           0        2.848229   -0.615497   -1.619394
     21          7           0        2.039971   -0.207890   -0.619103
     22          1           0       -4.039067   -3.138591    3.802713
     23          1           0       -4.026578   -2.103650    2.372325
     24          1           0       -2.761371   -1.928618    3.622235
     25          1           0       -3.182758   -4.405519    1.812972
     26          1           0       -1.972990   -4.304012    3.090029
     27          1           0       -2.226157   -1.039182    0.893339
     28          1           0       -0.100291   -4.673702    1.176505
     29          1           0        1.260300   -3.133273   -0.341829
     30          1           0       -2.901479    3.898395    2.086194
     31          1           0       -2.407298    4.966980    3.401827
     32          1           0       -1.700624    3.350951    3.292703
     33          1           0       -1.289147    5.670951    1.282084
     34          1           0       -0.106596    5.166491    2.489100
     35          1           0       -1.348254    1.843522    1.185947
     36          1           0        1.124891    4.987531   -0.167471
     37          1           0        1.748244    2.907442   -1.524332
     38          1           0        4.824380    1.299688    2.464375
     39          1           0        4.546691   -0.383593    2.984282
     40          1           0        6.181635    0.287718    2.970109
     41          1           0        5.913071   -1.197153    0.999396
     42          1           0        6.156470    0.468202    0.483559
     43          1           0        2.448218    0.348800    1.448330
     44          1           0        4.941453   -0.933499   -1.715212
     45          1           0        2.549606   -0.874402   -2.623186
     46          8           0       -1.748294    0.298343   -1.306510
     47          1           0       -2.309120   -0.444287   -1.604680
     48          1           0       -2.113064    1.173819   -1.540542
     49         27           0        0.128971    0.036875   -0.745093
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546122   0.000000
     3  C    2.536772   1.504849   0.000000
     4  C    3.061849   2.633521   1.384817   0.000000
     5  N    3.844052   2.568829   1.404579   2.207431   0.000000
     6  C    4.744075   3.704788   2.264010   2.215297   1.363708
     7  N    4.418397   3.767459   2.286778   1.414440   2.212990
     8  C    6.996003   7.938605   7.437002   6.368788   8.300267
     9  C    7.942924   8.672416   7.930401   6.750365   8.590725
    10  C    7.458956   7.952602   7.012204   5.759341   7.523890
    11  C    6.280414   6.664469   5.670483   4.390673   6.195876
    12  N    8.460983   8.758278   7.649141   6.374676   7.943038
    13  C    8.078001   8.150271   6.901746   5.631202   7.030999
    14  N    6.760472   6.831896   5.607840   4.312386   5.845001
    15  C    9.117344   8.716964   7.644406   7.260642   7.054393
    16  C    9.396235   8.811706   7.579906   7.155837   6.809486
    17  C    8.434612   7.834961   6.495311   5.935304   5.769517
    18  C    7.249888   6.792723   5.458937   4.755279   4.963520
    19  N    8.857866   8.122571   6.687663   6.095614   5.848813
    20  C    8.063470   7.360519   5.872864   5.133857   5.161124
    21  N    7.002041   6.472556   5.021879   4.160134   4.546176
    22  H    1.094444   2.175149   3.473166   4.139568   4.686402
    23  H    1.097294   2.197839   2.844539   2.979461   4.242891
    24  H    1.097301   2.200667   2.802075   3.098102   4.016933
    25  H    2.173464   1.098829   2.137812   3.223994   3.013640
    26  H    2.175702   1.099328   2.137755   3.402143   2.741493
    27  H    2.948380   3.054520   2.216092   1.076268   3.261987
    28  H    4.300515   2.860812   2.155145   3.190283   1.015200
    29  H    5.786795   4.679254   3.297033   3.264544   2.162124
    30  H    6.638447   7.620159   7.155974   6.046831   8.115114
    31  H    7.684397   8.739305   8.354276   7.348824   9.263572
    32  H    6.234577   7.169131   6.724150   5.769867   7.578179
    33  H    8.764319   9.519827   8.768876   7.533460   9.449894
    34  H    8.494384   9.198930   8.458535   7.349961   9.034353
    35  H    5.281224   5.792621   4.944944   3.711723   5.661235
    36  H    9.442117   9.760174   8.652069   7.385529   8.913639
    37  H    8.852533   8.776202   7.438438   6.210453   7.390099
    38  H    9.129031   8.893513   7.818630   7.274619   7.397445
    39  H    8.248329   7.839364   6.863623   6.613994   6.298836
    40  H   10.006739   9.599305   8.588766   8.282327   7.958944
    41  H    9.636160   8.906025   7.711165   7.462298   6.784271
    42  H   10.366055   9.812152   8.538294   8.020710   7.781586
    43  H    6.756253   6.480397   5.277571   4.579715   4.989450
    44  H    9.757565   8.941774   7.510051   6.986315   6.569367
    45  H    8.416333   7.648394   6.145185   5.394967   5.420877
    46  O    5.528349   5.478638   4.330807   3.002432   4.806844
    47  H    5.283923   5.131226   4.061439   2.880178   4.577026
    48  H    6.126484   6.255341   5.200924   3.855500   5.758249
    49  Co   5.843870   5.535133   4.139559   2.930770   4.154271
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347155   0.000000
     8  C    7.912544   6.729557   0.000000
     9  C    7.970561   6.792519   1.542769   0.000000
    10  C    6.756630   5.580661   2.535892   1.505866   0.000000
    11  C    5.454838   4.236234   3.036346   2.634052   1.385152
    12  N    6.980441   5.890929   3.875626   2.570818   1.404999
    13  C    5.947574   4.922082   4.770621   3.707796   2.264630
    14  N    4.854948   3.720781   4.416295   3.764822   2.282625
    15  C    6.284525   6.396394   8.270299   7.645968   6.769481
    16  C    5.851841   6.062607   8.860016   8.132128   7.033940
    17  C    4.662098   4.746729   8.063130   7.363093   6.109758
    18  C    3.871531   3.668291   6.810034   6.229357   4.961265
    19  N    4.601988   4.748672   8.765539   8.016089   6.634534
    20  C    3.819270   3.748654   8.117097   7.442264   5.984941
    21  N    3.269762   2.890931   6.871715   6.308896   4.889737
    22  H    5.711109   5.484002   7.691956   8.753977   8.387334
    23  H    4.956457   4.393690   6.623696   7.590636   7.115241
    24  H    4.761874   4.353712   6.247000   7.201067   6.796502
    25  H    4.174692   4.305490   8.733904   9.479379   8.729541
    26  H    4.010305   4.340230   8.521706   9.248907   8.554820
    27  H    3.238531   2.188871   5.553086   6.056959   5.188107
    28  H    2.117521   3.186649   9.219657   9.529214   8.477538
    29  H    1.077437   2.166582   8.607544   8.506905   7.213256
    30  H    7.764290   6.513057   1.097952   2.197384   2.835988
    31  H    8.938645   7.777094   1.094299   2.171397   3.472212
    32  H    7.284766   6.191811   1.097812   2.199251   2.814087
    33  H    8.785468   7.558532   2.173480   1.100546   2.141860
    34  H    8.406395   7.322901   2.173463   1.100616   2.136317
    35  H    5.128169   3.884610   2.893826   3.056342   2.218117
    36  H    7.921565   6.867742   4.346005   2.863665   2.156045
    37  H    6.190996   5.303537   5.825775   4.684567   3.298966
    38  H    6.583753   6.469533   7.464545   6.748460   5.955488
    39  H    5.689118   5.878525   8.039375   7.613589   6.770418
    40  H    7.252513   7.441769   9.118084   8.482428   7.699297
    41  H    5.911118   6.356102   9.770486   9.122861   8.004185
    42  H    6.744304   6.874582   9.283650   8.399009   7.310885
    43  H    4.096507   3.760994   6.055055   5.589101   4.471959
    44  H    5.344210   5.613915   9.734714   8.929031   7.546546
    45  H    4.068423   4.000639   8.677485   8.002846   6.508141
    46  O    4.055834   2.787640   5.606703   5.551692   4.351084
    47  H    3.979949   2.844096   6.344548   6.424253   5.287147
    48  H    5.015659   3.727966   5.215490   5.096852   3.975904
    49  Co   3.055208   1.968108   5.831469   5.514933   4.116715
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209105   0.000000
    13  C    2.215538   1.366088   0.000000
    14  N    1.411180   2.211171   1.344998   0.000000
    15  C    6.497125   6.422685   5.942281   5.976988   0.000000
    16  C    6.641090   6.486640   5.731967   5.815729   1.542818
    17  C    5.542540   5.577247   4.623877   4.569826   2.546797
    18  C    4.256646   4.640812   3.703150   3.382901   3.071750
    19  N    5.981377   5.969164   4.808787   4.782636   3.876327
    20  C    5.173276   5.405050   4.116770   3.891243   4.785357
    21  N    3.985621   4.534543   3.336466   2.839624   4.441006
    22  H    7.263583   9.447545   9.124400   7.815863   9.970202
    23  H    5.935461   8.142325   7.783380   6.457756   9.555332
    24  H    5.701983   7.839288   7.558759   6.290559   8.372070
    25  H    7.409836   9.509884   8.844686   7.514655   9.646451
    26  H    7.306499   9.338886   8.735527   7.457046   8.559846
    27  H    3.848166   5.964305   5.389065   4.044358   7.724016
    28  H    7.168077   8.874781   7.946836   6.797667   7.382071
    29  H    5.986249   7.243480   6.109722   5.185006   5.923849
    30  H    3.041682   4.176266   4.912431   4.405727   8.904131
    31  H    4.117484   4.715621   5.736001   5.480990   9.010112
    32  H    2.975847   4.168357   4.880058   4.345038   7.625918
    33  H    3.339025   2.861450   4.090647   4.334848   8.535369
    34  H    3.310228   2.869808   4.079086   4.305849   7.233815
    35  H    1.077188   3.264736   3.239087   2.186966   6.872834
    36  H    3.191847   1.014950   2.119886   3.184780   6.764952
    37  H    3.264727   2.166129   1.077964   2.165193   5.889391
    38  H    5.862090   5.584528   5.275413   5.445672   1.096968
    39  H    6.346669   6.636581   6.149000   5.946779   1.096877
    40  H    7.514149   7.329245   6.926128   7.032891   1.094543
    41  H    7.503957   7.503260   6.676153   6.651923   2.171219
    42  H    7.076709   6.578948   5.866702   6.186534   2.170328
    43  H    3.814544   4.390880   3.714113   3.286207   2.949331
    44  H    6.944011   6.786375   5.626036   5.706543   4.333706
    45  H    5.658644   5.888479   4.536438   4.313154   5.838482
    46  O    3.127177   4.670408   3.855761   2.728390   7.915283
    47  H    4.045318   5.644954   4.813352   3.688629   8.581000
    48  H    2.948051   4.302011   3.663596   2.718830   8.395171
    49  Co   2.901045   4.141510   3.043945   1.948863   6.013364
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506482   0.000000
    18  C    2.646601   1.388934   0.000000
    19  N    2.558113   1.402882   2.212329   0.000000
    20  C    3.701174   2.262843   2.217660   1.365828   0.000000
    21  N    3.763761   2.278089   1.405067   2.211174   1.349076
    22  H   10.319279   9.422385   8.262661   9.880353   9.121408
    23  H    9.758728   8.682645   7.433784   9.010914   8.087731
    24  H    8.789824   7.916315   6.706327   8.489492   7.788875
    25  H    9.631975   8.595974   7.592359   8.742904   7.906845
    26  H    8.732977   7.907308   6.970628   8.287295   7.682966
    27  H    7.716469   6.483616   5.199247   6.696092   5.678268
    28  H    7.125344   6.218911   5.579990   6.286836   5.742809
    29  H    5.278142   4.120417   3.627458   3.880326   3.239273
    30  H    9.363653   8.425456   7.117769   8.991524   8.195471
    31  H    9.705930   9.001221   7.781417   9.762274   9.165002
    32  H    8.306379   7.565298   6.293193   8.366373   7.781611
    33  H    8.939949   8.140376   7.052020   8.687841   8.065722
    34  H    7.867401   7.288766   6.262177   8.079369   7.683885
    35  H    7.096752   5.993570   4.629817   6.469240   5.614907
    36  H    6.850053   6.082299   5.306760   6.476402   6.039196
    37  H    5.443720   4.341661   3.702531   4.307116   3.691896
    38  H    2.196766   2.842913   3.062595   4.180366   4.924457
    39  H    2.197965   2.829456   3.028769   4.177215   4.912472
    40  H    2.172592   3.480993   4.151968   4.708779   5.743772
    41  H    1.099757   2.137521   3.330257   2.851021   4.073038
    42  H    1.099805   2.137225   3.337040   2.841010   4.067096
    43  H    3.081180   2.224842   1.076960   3.268533   3.240494
    44  H    2.843328   2.154059   3.195115   1.014846   2.119408
    45  H    4.675217   3.297457   3.267733   2.165709   1.078798
    46  O    7.565686   6.130253   4.951506   5.962443   4.696916
    47  H    8.178355   6.725044   5.593801   6.462735   5.160211
    48  H    8.086474   6.673560   5.492919   6.522392   5.274685
    49  Co   5.595226   4.158689   2.995736   4.087539   2.929907
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.068220   0.000000
    23  H    7.024640   1.765579   0.000000
    24  H    6.633457   1.768929   1.787081   0.000000
    25  H    7.128252   2.509471   2.514659   3.096132   0.000000
    26  H    6.829330   2.476852   3.094175   2.558766   1.762020
    27  H    4.601997   4.019778   2.561642   2.919662   3.618430
    28  H    5.267677   4.976695   4.842611   4.538550   3.158894
    29  H    3.040171   6.727596   6.031404   5.773979   5.099268
    30  H    6.971237   7.332101   6.113286   6.027697   8.313167
    31  H    7.919934   8.277901   7.326373   6.908199   9.537795
    32  H    6.477625   6.916833   6.000819   5.395149   8.034249
    33  H    7.018426   9.566800   8.314239   8.086854  10.266589
    34  H    6.569067   9.282472   8.260438   7.659791  10.076869
    35  H    4.352765   6.237739   4.915392   4.707594   6.542865
    36  H    5.294690  10.414541   9.125406   8.791929  10.521757
    37  H    3.257274   9.920932   8.581582   8.379216   9.430364
    38  H    4.419679  10.002508   9.483177   8.325036   9.853323
    39  H    4.393051   9.054009   8.765502   7.496790   8.791600
    40  H    5.502858  10.811825  10.501600   9.236600  10.538372
    41  H    4.312665  10.520115  10.074884   9.091770   9.679340
    42  H    4.314919  11.312591  10.671285   9.753150  10.617988
    43  H    2.179644   7.732392   6.985074   6.087062   7.378645
    44  H    3.185366  10.768457   9.924857   9.424017   9.513454
    45  H    2.172628   9.477834   8.349394   8.265781   8.062771
    46  O    3.883266   6.569955   4.949139   5.502563   5.823673
    47  H    4.465629   6.284257   4.638935   5.452376   5.304238
    48  H    4.472792   7.131391   5.451043   6.058026   6.596917
    49  Co   1.930727   6.938204   5.618606   5.593818   6.102959
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.943178   0.000000
    28  H    2.702822   4.220098   0.000000
    29  H    4.858234   4.250440   2.555282   0.000000
    30  H    8.315603   5.124317   9.063942   8.524087   0.000000
    31  H    9.286395   6.511475  10.159581   9.647815   1.765497
    32  H    7.662488   5.030547   8.451889   8.001379   1.788131
    33  H   10.160522   6.786383  10.413279   9.308659   2.527482
    34  H    9.671348   6.749027   9.927353   8.875170   3.095444
    35  H    6.465911   3.027592   6.635640   5.822984   2.728636
    36  H   10.321867   6.976826   9.830909   8.123804   4.740979
    37  H    9.335147   6.100560   8.257442   6.174677   5.969741
    38  H    8.831599   7.592664   7.848082   6.342601   8.159976
    39  H    7.608358   7.118518   6.577807   5.424400   8.638126
    40  H    9.359288   8.761541   8.203371   6.847747   9.814339
    41  H    8.730022   8.141451   6.948258   5.214952  10.239240
    42  H    9.780381   8.526932   8.128125   6.133871   9.817388
    43  H    6.625022   4.907575   5.638645   4.091534   6.451803
    44  H    9.069742   7.628259   6.911609   4.502896   9.965414
    45  H    8.053379   5.933044   5.991184   3.459682   8.641307
    46  O    6.368807   2.618522   5.796767   4.664572   5.079434
    47  H    6.086933   2.569218   5.522849   4.643942   5.729950
    48  H    7.174151   3.291495   6.754784   5.600673   4.604142
    49  Co   6.161956   3.064145   5.092607   3.390040   5.666670
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767157   0.000000
    33  H    2.497829   3.097467   0.000000
    34  H    2.483164   2.546151   1.763462   0.000000
    35  H    3.973372   2.614370   3.829092   3.779159   0.000000
    36  H    5.021620   4.757597   2.897559   2.933591   4.222911
    37  H    6.765890   5.940978   4.973801   4.965014   4.250392
    38  H    8.162415   6.889811   7.607955   6.266363   6.327049
    39  H    8.784129   7.284977   8.579743   7.259594   6.553199
    40  H    9.790385   8.462711   9.361689   7.973433   7.893224
    41  H   10.629993   9.160396   9.956039   8.885469   7.874474
    42  H   10.104128   8.828107   9.118303   8.082209   7.661967
    43  H    6.979955   5.443117   6.505447   5.551615   4.088550
    44  H   10.723986   9.356971   9.561533   8.964871   7.462505
    45  H    9.746456   8.421153   8.533979   8.347650   6.090149
    46  O    6.663249   5.520276   5.981350   6.387542   2.959721
    47  H    7.372690   6.225629   6.838851   7.286355   3.734291
    48  H    6.237119   5.316979   5.373104   6.017089   2.909842
    49  Co   6.923549   5.534828   6.153317   6.068645   3.029040
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560549   0.000000
    38  H    5.849190   5.287463   0.000000
    39  H    7.105718   6.244182   1.783493   0.000000
    40  H    7.583094   6.835049   1.766915   1.767456   0.000000
    41  H    7.908133   6.368884   3.092834   2.543353   2.482071
    42  H    6.794481   5.423465   2.527739   3.093632   2.493218
    43  H    5.087223   3.984135   2.753667   2.701691   4.032114
    44  H    7.212506   4.998584   4.740230   4.747997   4.998165
    45  H    6.513264   4.018956   5.982018   5.972682   6.769571
    46  O    5.616145   4.368137   7.643449   7.648710   9.009625
    47  H    6.585032   5.263340   8.395563   8.250115   9.672509
    48  H    5.187877   4.232660   8.011451   8.200725   9.483310
    49  Co   5.082764   3.386652   5.825998   5.796661   7.106362
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760324   0.000000
    43  H    3.820565   3.833559   0.000000
    44  H    2.895282   2.876739   4.227116   0.000000
    45  H    4.953803   4.946101   4.252498   2.559070   0.000000
    46  O    8.139424   8.106694   5.020199   6.814483   4.645526
    47  H    8.657508   8.766960   5.708075   7.267898   4.982928
    48  H    8.745950   8.542838   5.515370   7.364612   5.206517
    49  Co   6.166189   6.166553   3.207384   5.004272   3.196425
                   46         47         48         49
    46  O    0.000000
    47  H    0.977205   0.000000
    48  H    0.976876   1.631202   0.000000
    49  Co   1.976784   2.629580   2.636684   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.062254    1.143354    1.701667
      2          6           0       -5.118233   -0.305224    1.164094
      3          6           0       -3.862671   -0.696801    0.432792
      4          6           0       -2.852458    0.068711   -0.125041
      5          7           0       -3.447855   -2.025043    0.241627
      6          6           0       -2.241838   -2.043630   -0.394671
      7          7           0       -1.840287   -0.779686   -0.631375
      8          6           0        0.807209    4.950381    1.701871
      9          6           0        2.137920    4.444078    1.107728
     10          6           0        1.963019    3.202801    0.273299
     11          6           0        0.841182    2.439502   -0.005095
     12          7           0        3.012276    2.552110   -0.397285
     13          6           0        2.530351    1.446925   -1.039554
     14          7           0        1.207309    1.346591   -0.819296
     15          6           0        3.000073   -2.924308    2.958244
     16          6           0        3.033583   -3.624538    1.583892
     17          6           0        2.248639   -2.895085    0.525001
     18          6           0        1.496426   -1.728050    0.561650
     19          7           0        2.154612   -3.341257   -0.801711
     20          6           0        1.381276   -2.476596   -1.522682
     21          7           0        0.963161   -1.480577   -0.714516
     22          1           0       -5.974099    1.363935    2.265309
     23          1           0       -4.999892    1.871354    0.883022
     24          1           0       -4.210241    1.290598    2.377288
     25          1           0       -5.980467   -0.410846    0.491174
     26          1           0       -5.285426   -1.000323    1.999202
     27          1           0       -2.778126    1.141750   -0.162656
     28          1           0       -3.970087   -2.847159    0.528038
     29          1           0       -1.701913   -2.941802   -0.644950
     30          1           0        0.099825    5.242429    0.914589
     31          1           0        0.991790    5.835767    2.317916
     32          1           0        0.336388    4.194854    2.344286
     33          1           0        2.592374    5.237978    0.495849
     34          1           0        2.847084    4.233355    1.922612
     35          1           0       -0.166777    2.587270    0.344929
     36          1           0        3.979182    2.860437   -0.409641
     37          1           0        3.132974    0.771660   -1.625105
     38          1           0        3.450080   -1.924964    2.911958
     39          1           0        1.976069   -2.832925    3.340612
     40          1           0        3.572343   -3.508871    3.685443
     41          1           0        2.640489   -4.646559    1.685945
     42          1           0        4.077676   -3.726563    1.253697
     43          1           0        1.311888   -1.075983    1.398666
     44          1           0        2.596164   -4.177197   -1.170695
     45          1           0        1.151645   -2.594839   -2.570104
     46          8           0       -1.148755    1.423480   -2.193035
     47          1           0       -2.014347    1.252784   -2.613206
     48          1           0       -0.734980    2.257172   -2.489742
     49         27           0       -0.144720    0.009065   -1.244868
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1990906      0.1797913      0.1209665
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2195.7066053995 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13264 LenP2D=   52398.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.53D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.000357   -0.000460   -0.002257 Ang=   0.27 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9160 S= 0.5798
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.31D-05 Max=2.56D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.41D-05 Max=9.73D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=7.28D-06 Max=2.56D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.73D-06 Max=3.86D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.47D-06 Max=4.01D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.20D-06 Max=4.00D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.98D-06 Max=1.49D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.77D-06 Max=1.71D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.73D-06 Max=2.06D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.82D-06 Max=1.75D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.28D-06 Max=7.86D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.82D-06 Max=7.96D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.62D-06 Max=9.20D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.45D-06 Max=8.35D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.60D-07 Max=4.21D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.41D-07 Max=3.06D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.11D-07 Max=2.08D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.81D-07 Max=1.33D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.94D-07 Max=1.59D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.65D-07 Max=1.59D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.62D-07 Max=5.81D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.43D-08 Max=2.08D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.86D-08 Max=1.67D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.79D-08 Max=8.53D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.53D-08 Max=5.09D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=7.22D-09 Max=1.94D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=5.27D-09 Max=1.21D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    26 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.12D-03 DF= -1.15D-10 DXR=  1.12D-03 DFR=  1.26D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.07D-06 Max=9.49D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=8.85D-07 Max=5.08D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=7.20D-07 Max=5.00D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.77D-07 Max=3.51D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.60D-07 Max=4.11D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.43D-07 Max=2.14D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.92D-07 Max=1.24D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.15D-07 Max=1.08D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.01D-07 Max=1.09D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.64D-07 Max=6.72D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.31D-07 Max=4.46D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.15D-07 Max=4.81D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=9.54D-08 Max=4.75D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=5.77D-08 Max=2.80D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=4.44D-08 Max=1.88D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.99D-08 Max=1.33D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.38D-08 Max=9.08D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.83D-08 Max=1.02D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.53D-08 Max=1.08D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.03D-08 Max=6.61D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=7.92D-09 Max=3.26D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.07D-09 Max=2.50D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.16D-09 Max=1.29D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.11D-09 Max=9.23D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.28D-09 Max=5.83D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.21D-09 Max=5.67D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=7.19D-10 Max=3.91D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=2.80D-10 Max=1.42D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=1.48D-10 Max=4.38D-09 NDo=     1
 Linear equations converged to 1.032D-09 1.032D-08 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53995221     a.u. after    7 cycles
            Convg  =    0.8009D-06                    70 Fock formations.
              S**2 =  0.9094                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9094 S= 0.5768
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9094,   after     0.7506
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13264 LenP2D=   52398.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000211910   -0.000123708   -0.000287297
      3        6           0.002044965    0.002486723    0.001215140
      4        6           0.000772454   -0.001615301    0.000257810
      5        7          -0.000620636   -0.000398351   -0.001151352
      6        6           0.001603866    0.000421840    0.000832827
      7        7          -0.002193636   -0.001895446   -0.001739316
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000822610    0.000118140   -0.000839517
     10        6           0.000211016   -0.000132539   -0.000248338
     11        6           0.000747017    0.000948284    0.000159760
     12        7          -0.000912294   -0.000220631    0.000141174
     13        6           0.001133736   -0.000124979   -0.000399159
     14        7          -0.000129889    0.000668374   -0.000826553
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000137566   -0.000033626   -0.000261576
     17        6          -0.001078917    0.000528704    0.001426995
     18        6           0.000932247   -0.000284899   -0.000366152
     19        7           0.000282781    0.000159034   -0.000443236
     20        6          -0.000352563   -0.000759230    0.000110421
     21        7          -0.000010848   -0.000627959   -0.000375489
     22        1          -0.000389784   -0.000069701   -0.000274474
     23        1          -0.000024356    0.000304730    0.000381418
     24        1          -0.000007547   -0.000351011   -0.000557286
     25        1          -0.000301646   -0.000676108    0.000402010
     26        1          -0.000007891    0.000263605   -0.000396976
     27        1           0.000319533    0.000244610    0.000278732
     28        1          -0.000205499    0.000061373    0.000064925
     29        1          -0.000266227    0.000136796   -0.000328919
     30        1           0.000651714   -0.000259196    0.000249651
     31        1          -0.000019475    0.000000536    0.000181163
     32        1          -0.000097797    0.000419353   -0.000350913
     33        1           0.000338105   -0.000536493    0.000335759
     34        1          -0.000532740   -0.000005141   -0.000344453
     35        1          -0.000190359    0.000013061   -0.000279964
     36        1          -0.000154767    0.000025065   -0.000035759
     37        1           0.000073444    0.000011070    0.000193672
     38        1          -0.000212657   -0.000068696   -0.000012111
     39        1          -0.000018891   -0.000054599   -0.000019565
     40        1          -0.000062211   -0.000058318   -0.000077011
     41        1          -0.000057095   -0.000047359   -0.000036372
     42        1          -0.000008523   -0.000091895   -0.000106171
     43        1          -0.000111085    0.000102133   -0.000223930
     44        1           0.000113086    0.000175986   -0.000016826
     45        1          -0.000014158    0.000119683   -0.000092628
     46        8          -0.000618846   -0.000903061   -0.001117752
     47        1          -0.000198434    0.000677358    0.000185528
     48        1           0.000212970   -0.000260299    0.000516078
     49       27           0.000112538    0.001923360    0.003418523
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003418523 RMS     0.000680295

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001916240 RMS     0.000391993
 Search for a local minimum.
 Step number  34 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34
 DE=  5.60D-05 DEPred=-6.08D-05 R=-9.22D-01
 Trust test=-9.22D-01 RLast= 1.53D-01 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
 ITU=  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00036   0.00183   0.00230   0.00237   0.00254
     Eigenvalues ---    0.00278   0.00482   0.00753   0.00804   0.00954
     Eigenvalues ---    0.01216   0.01449   0.01508   0.01553   0.01750
     Eigenvalues ---    0.01787   0.01849   0.01874   0.01878   0.01961
     Eigenvalues ---    0.02070   0.02097   0.02207   0.02248   0.02277
     Eigenvalues ---    0.02338   0.02571   0.02798   0.03564   0.03629
     Eigenvalues ---    0.03979   0.04059   0.04184   0.04579   0.04836
     Eigenvalues ---    0.05290   0.05295   0.05319   0.05327   0.05366
     Eigenvalues ---    0.05404   0.05573   0.05590   0.05623   0.05746
     Eigenvalues ---    0.07944   0.08880   0.09314   0.09409   0.09512
     Eigenvalues ---    0.09656   0.10609   0.11672   0.12127   0.12927
     Eigenvalues ---    0.12933   0.13189   0.13709   0.13948   0.15953
     Eigenvalues ---    0.15988   0.15994   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16005   0.16006   0.16010
     Eigenvalues ---    0.16014   0.16030   0.16046   0.16081   0.16198
     Eigenvalues ---    0.16252   0.16315   0.16435   0.21276   0.22061
     Eigenvalues ---    0.22283   0.22693   0.22805   0.23161   0.23483
     Eigenvalues ---    0.23567   0.24059   0.24281   0.24675   0.24776
     Eigenvalues ---    0.25575   0.27340   0.27974   0.28027   0.31749
     Eigenvalues ---    0.32162   0.32235   0.33711   0.33719   0.33773
     Eigenvalues ---    0.33808   0.33871   0.33999   0.34015   0.34024
     Eigenvalues ---    0.34049   0.34089   0.34195   0.34238   0.34267
     Eigenvalues ---    0.34400   0.34794   0.36018   0.36187   0.36198
     Eigenvalues ---    0.36336   0.36360   0.36435   0.39117   0.39554
     Eigenvalues ---    0.40132   0.42704   0.42922   0.43061   0.45188
     Eigenvalues ---    0.45426   0.45510   0.45572   0.45596   0.45823
     Eigenvalues ---    0.47495   0.49451   0.49729   0.50226   0.50864
     Eigenvalues ---    0.54316   0.54772   0.549671000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.25897809D-04.
 DidBck=T Rises=F RFO-DIIS coefs:   -3.54769    7.92502   -2.99016    0.02977   -0.41695
 Iteration  1 RMS(Cart)=  0.16381660 RMS(Int)=  0.08259957
 Iteration  2 RMS(Cart)=  0.09321641 RMS(Int)=  0.05351742
 Iteration  3 RMS(Cart)=  0.10413257 RMS(Int)=  0.02461448
 Iteration  4 RMS(Cart)=  0.07982081 RMS(Int)=  0.00534538
 Iteration  5 RMS(Cart)=  0.00823760 RMS(Int)=  0.00345633
 New curvilinear step failed, DQL= 3.35D-04 SP=-1.00D-01.
 ITry= 1 IFail=1 DXMaxC= 1.71D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15731948 RMS(Int)=  0.07633724
 Iteration  2 RMS(Cart)=  0.09686987 RMS(Int)=  0.04755585
 Iteration  3 RMS(Cart)=  0.10411342 RMS(Int)=  0.01892222
 Iteration  4 RMS(Cart)=  0.05931906 RMS(Int)=  0.00386469
 Iteration  5 RMS(Cart)=  0.00476320 RMS(Int)=  0.00313718
 New curvilinear step failed, DQL= 1.67D-04 SP=-8.97D-02.
 ITry= 2 IFail=1 DXMaxC= 1.62D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15013761 RMS(Int)=  0.07006349
 Iteration  2 RMS(Cart)=  0.09977516 RMS(Int)=  0.04154767
 Iteration  3 RMS(Cart)=  0.10403586 RMS(Int)=  0.01347761
 Iteration  4 RMS(Cart)=  0.03899793 RMS(Int)=  0.00299598
 Iteration  5 RMS(Cart)=  0.00222604 RMS(Int)=  0.00283635
 New curvilinear step failed, DQL= 1.50D-04 SP=-2.93D-02.
 ITry= 3 IFail=1 DXMaxC= 1.52D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14147261 RMS(Int)=  0.06379821
 Iteration  2 RMS(Cart)=  0.10112522 RMS(Int)=  0.03551096
 Iteration  3 RMS(Cart)=  0.10386323 RMS(Int)=  0.00884149
 Iteration  4 RMS(Cart)=  0.01998050 RMS(Int)=  0.00256237
 Iteration  5 RMS(Cart)=  0.00058115 RMS(Int)=  0.00255392
 New curvilinear step failed, DQL= 4.09D-04 SP=-1.24D-03.
 ITry= 4 IFail=1 DXMaxC= 1.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13241485 RMS(Int)=  0.05754357
 Iteration  2 RMS(Cart)=  0.10150700 RMS(Int)=  0.02946280
 Iteration  3 RMS(Cart)=  0.10051720 RMS(Int)=  0.00658296
 Iteration  4 RMS(Cart)=  0.01131020 RMS(Int)=  0.00228910
 New curvilinear step failed, DQL= 5.12D-04 SP=-1.32D-01.
 ITry= 5 IFail=1 DXMaxC= 1.33D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12368458 RMS(Int)=  0.05130754
 Iteration  2 RMS(Cart)=  0.10186838 RMS(Int)=  0.02348425
 Iteration  3 RMS(Cart)=  0.07916726 RMS(Int)=  0.00434070
 Iteration  4 RMS(Cart)=  0.00720941 RMS(Int)=  0.00204501
 New curvilinear step failed, DQL= 2.39D-04 SP=-1.49D-01.
 ITry= 6 IFail=1 DXMaxC= 1.23D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11538486 RMS(Int)=  0.04509197
 Iteration  2 RMS(Cart)=  0.10220429 RMS(Int)=  0.01764198
 Iteration  3 RMS(Cart)=  0.05746728 RMS(Int)=  0.00272075
 Iteration  4 RMS(Cart)=  0.00396370 RMS(Int)=  0.00181964
 New curvilinear step failed, DQL= 9.07D-05 SP=-1.57D-01.
 ITry= 7 IFail=1 DXMaxC= 1.13D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10764327 RMS(Int)=  0.03889968
 Iteration  2 RMS(Cart)=  0.10251075 RMS(Int)=  0.01212673
 Iteration  3 RMS(Cart)=  0.03611876 RMS(Int)=  0.00179670
 Iteration  4 RMS(Cart)=  0.00169972 RMS(Int)=  0.00161315
 New curvilinear step failed, DQL= 6.14D-05 SP=-5.98D-02.
 ITry= 8 IFail=1 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10061537 RMS(Int)=  0.03273530
 Iteration  2 RMS(Cart)=  0.10278479 RMS(Int)=  0.00766322
 Iteration  3 RMS(Cart)=  0.01652624 RMS(Int)=  0.00143109
 Iteration  4 RMS(Cart)=  0.00034004 RMS(Int)=  0.00142559
 New curvilinear step failed, DQL= 3.36D-04 SP=-1.16D-03.
 ITry= 9 IFail=1 DXMaxC= 9.31D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09448503 RMS(Int)=  0.02660701
 Iteration  2 RMS(Cart)=  0.09258559 RMS(Int)=  0.00530316
 Iteration  3 RMS(Cart)=  0.00878846 RMS(Int)=  0.00125633
 New curvilinear step failed, DQL= 3.65D-04 SP=-1.65D-01.
 ITry=10 IFail=1 DXMaxC= 8.32D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.06180579 RMS(Int)=  0.09514917 XScale=  5.00562631
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.06174118 RMS(Int)=  0.07250197 XScale=  2.50255850
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.06195636 RMS(Int)=  0.05208724 XScale=  1.66455396
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.06392204 RMS(Int)=  0.03598276 XScale=  1.23950936
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.07588076 RMS(Int)=  0.02582302 XScale=  0.96752772
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.01517615 RMS(Int)=  0.03192769 XScale=  1.17540234
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.01603483 RMS(Int)=  0.02762382 XScale=  1.11663906
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.01750533 RMS(Int)=  0.02272077 XScale=  1.06233498
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.02052722 RMS(Int)=  0.01641800 XScale=  1.01169270
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.02987940 RMS(Int)=  0.00738987 XScale=  0.96420246
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00597588 RMS(Int)=  0.01406809 XScale=  1.00292990
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00657619 RMS(Int)=  0.01144307 XScale=  0.99485641
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00526095 RMS(Int)=  0.01195364 XScale=  0.99651782
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00105219 RMS(Int)=  0.01363742 XScale=  1.00167809
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00106853 RMS(Int)=  0.01319931 XScale=  1.00045006
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00108582 RMS(Int)=  0.01275359 XScale=  0.99924787
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00110416 RMS(Int)=  0.01230007 XScale=  0.99807386
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00097166 RMS(Int)=  0.01235427 XScale=  0.99821568
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00019433 RMS(Int)=  0.01267347 XScale=  0.99904254
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00019490 RMS(Int)=  0.01259310 XScale=  0.99883813
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00019334 RMS(Int)=  0.01259375 XScale=  0.99883976
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00003867 RMS(Int)=  0.01265751 XScale=  0.99900203
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00003869 RMS(Int)=  0.01264155 XScale=  0.99896155
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00003863 RMS(Int)=  0.01264158 XScale=  0.99896162
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000773 RMS(Int)=  0.01265433 XScale=  0.99899395
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000155 RMS(Int)=  0.01265688 XScale=  0.99900041
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000155 RMS(Int)=  0.01265624 XScale=  0.99899880
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000155 RMS(Int)=  0.01265624 XScale=  0.99899880
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000031 RMS(Int)=  0.01265675 XScale=  0.99900009
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000031 RMS(Int)=  0.01265662 XScale=  0.99899977
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000031 RMS(Int)=  0.01265662 XScale=  0.99899977
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000006 RMS(Int)=  0.01265672 XScale=  0.99900003
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00019265 RMS(Int)=  0.00029010 XScale=  4.99106708
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00019281 RMS(Int)=  0.00022070 XScale=  2.50139322
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00019345 RMS(Int)=  0.00015308 XScale=  1.67169000
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00019537 RMS(Int)=  0.00009043 XScale=  1.25696944
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00020275 RMS(Int)=  0.00005320 XScale=  1.00809083
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00003124 RMS(Int)=  0.00005150 XScale=  1.00913963
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000382 RMS(Int)=  0.00005128 XScale=  1.00926878
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39515   0.00042   0.00000   0.00000  -0.00014  -6.39529
    Y1       -5.00418  -0.00012  -0.00002   0.00000  -0.00014  -5.00432
    Z1        5.81251  -0.00006   0.00000   0.00000   0.00001   5.81252
    X8       -3.86644   0.00117   0.00001   0.00000   0.00005  -3.86638
    Y8        7.95287   0.00050   0.00002   0.00000   0.00008   7.95296
    Z8        5.10348  -0.00067   0.00000   0.00000  -0.00001   5.10348
   X15        9.87680  -0.00036  -0.00001   0.00000   0.00008   9.87688
   Y15        0.52822  -0.00016   0.00000   0.00000   0.00006   0.52828
   Z15        4.60240  -0.00012   0.00000   0.00000  -0.00001   4.60239
    R1        2.92175   0.00029  -0.00498  -0.00572   0.05987   2.98161
    R2        2.06820   0.00008  -0.00071  -0.00036   0.01185   2.08005
    R3        2.07359  -0.00008   0.00070   0.00038   0.09123   2.16482
    R4        2.07360  -0.00051   0.00029   0.00096   0.08711   2.16071
    R5        2.84375   0.00067  -0.00307  -0.00252   0.00273   2.84649
    R6        2.07649   0.00041   0.00210   0.00183   0.08918   2.16567
    R7        2.07743  -0.00041   0.00117   0.00132   0.08818   2.16560
    R8        2.61692  -0.00157  -0.00323  -0.00301  -0.01232   2.60460
    R9        2.65427   0.00015   0.00160   0.00230   0.02162   2.67589
   R10        2.67290  -0.00108  -0.00194   0.00256   0.01040   2.68330
   R11        2.03385   0.00000  -0.00065  -0.00015   0.00602   2.03987
   R12        2.57703   0.00008   0.00270   0.00098   0.01163   2.58867
   R13        1.91845  -0.00010   0.00024   0.00005   0.00126   1.91971
   R14        2.54575  -0.00007  -0.00029  -0.00251   0.00245   2.54821
   R15        2.03606  -0.00012   0.00052   0.00070   0.01292   2.04898
   R16        3.71919   0.00047   0.00090   0.00487   0.00168   3.72086
   R17        2.91541   0.00101   0.00042  -0.00006   0.00312   2.91853
   R18        2.07483  -0.00057   0.00124  -0.00008   0.00101   2.07584
   R19        2.06793   0.00012  -0.00013   0.00009   0.00040   2.06832
   R20        2.07456  -0.00055   0.00090   0.00019   0.00150   2.07607
   R21        2.84567  -0.00057  -0.00109  -0.00043  -0.00316   2.84252
   R22        2.07973  -0.00071   0.00152  -0.00003   0.00177   2.08150
   R23        2.07986  -0.00060   0.00095   0.00034   0.00112   2.08099
   R24        2.61756  -0.00133  -0.00301  -0.00228  -0.01087   2.60669
   R25        2.65506  -0.00035   0.00194   0.00056   0.00711   2.66218
   R26        2.66674  -0.00069  -0.00131  -0.00191  -0.00578   2.66096
   R27        2.03559  -0.00002   0.00005  -0.00005   0.00218   2.03777
   R28        2.58153   0.00037   0.00296   0.00132   0.00770   2.58924
   R29        1.91798  -0.00004   0.00008  -0.00011   0.00116   1.91914
   R30        2.54168   0.00039  -0.00196  -0.00036   0.00062   2.54230
   R31        2.03706  -0.00009   0.00000   0.00010   0.00181   2.03887
   R32        3.68282   0.00016  -0.00638  -0.02323  -0.03036   3.65245
   R33        2.91550   0.00000  -0.00032  -0.00022   0.00288   2.91838
   R34        2.07297   0.00001   0.00016   0.00008   0.00300   2.07597
   R35        2.07280   0.00003  -0.00024  -0.00010   0.00199   2.07479
   R36        2.06839  -0.00009   0.00011   0.00006   0.00018   2.06857
   R37        2.84684  -0.00033  -0.00009  -0.00086  -0.00130   2.84554
   R38        2.07824   0.00002   0.00003  -0.00020   0.00281   2.08105
   R39        2.07833  -0.00001   0.00004   0.00030   0.00285   2.08118
   R40        2.62470  -0.00110   0.00045  -0.00062  -0.00059   2.62411
   R41        2.65106   0.00052  -0.00049  -0.00117  -0.00137   2.64969
   R42        2.65519  -0.00014  -0.00208  -0.00223  -0.00452   2.65068
   R43        2.03516  -0.00012   0.00004   0.00022   0.00046   2.03562
   R44        2.58104   0.00016   0.00045   0.00123   0.00192   2.58296
   R45        1.91778   0.00005  -0.00009  -0.00013  -0.00010   1.91769
   R46        2.54938  -0.00012   0.00001  -0.00071  -0.00040   2.54898
   R47        2.03863   0.00006  -0.00004  -0.00008   0.00002   2.03865
   R48        3.64854  -0.00029  -0.00874  -0.01057  -0.01886   3.62968
   R49        1.84665  -0.00046   0.00088  -0.00019   0.00258   1.84923
   R50        1.84603  -0.00044   0.00003  -0.00041   0.00034   1.84637
   R51        3.73558   0.00063  -0.01616  -0.01344  -0.02549   3.71010
    A1        1.91530   0.00004   0.00062  -0.00055  -0.03669   1.87861
    A2        1.94363   0.00069   0.00216   0.00012   0.01109   1.95472
    A3        1.94756  -0.00059  -0.00093   0.00160   0.01834   1.96590
    A4        1.87324  -0.00035  -0.00514  -0.00192   0.00271   1.87595
    A5        1.87840   0.00038  -0.00100  -0.00432  -0.00659   1.87181
    A6        1.90308  -0.00017   0.00405   0.00480   0.00937   1.91245
    A7        1.96335   0.00013  -0.00551  -0.00472  -0.05183   1.91152
    A8        1.90858  -0.00042   0.00345   0.00305   0.02725   1.93583
    A9        1.91111   0.00034  -0.00009  -0.00059   0.01509   1.92621
   A10        1.90931   0.00037   0.00078   0.00544   0.00959   1.91889
   A11        1.90872  -0.00030   0.00108  -0.00430  -0.00133   1.90738
   A12        1.85990  -0.00014   0.00065   0.00146   0.00351   1.86341
   A13        2.29236  -0.00034  -0.00576  -0.00513  -0.02314   2.26923
   A14        2.16351   0.00031   0.00639   0.00422   0.02419   2.18771
   A15        1.82604   0.00006   0.00077   0.00045  -0.00065   1.82539
   A16        1.91203   0.00032   0.00032   0.00022   0.00081   1.91284
   A17        2.23393  -0.00001   0.00062  -0.00045  -0.00402   2.22991
   A18        2.13658  -0.00030  -0.00091   0.00031   0.00323   2.13981
   A19        1.91513  -0.00010  -0.00117  -0.00132   0.00100   1.91614
   A20        2.18398  -0.00014   0.00218   0.00250   0.00522   2.18920
   A21        2.18405   0.00024  -0.00094  -0.00118  -0.00621   2.17784
   A22        1.91007  -0.00063  -0.00166   0.00092  -0.00945   1.90062
   A23        2.16871   0.00058  -0.00091  -0.00129   0.00229   2.17100
   A24        2.20426   0.00006   0.00262   0.00024   0.00699   2.21125
   A25        1.86143   0.00037   0.00164  -0.00028   0.00807   1.86951
   A26        2.08026   0.00028  -0.02418  -0.04275  -0.08208   1.99818
   A27        2.32895  -0.00068   0.02255   0.03986   0.07127   2.40022
   A28        1.94643  -0.00003   0.00000   0.00006  -0.00013   1.94631
   A29        1.91435   0.00022  -0.00055   0.00022  -0.00016   1.91419
   A30        1.94919  -0.00023   0.00100   0.00073   0.00168   1.95086
   A31        1.87248   0.00013  -0.00049  -0.00017  -0.00077   1.87171
   A32        1.90323  -0.00006   0.00115   0.00025   0.00143   1.90466
   A33        1.87521  -0.00002  -0.00119  -0.00118  -0.00222   1.87299
   A34        1.96463  -0.00024  -0.00231  -0.00451  -0.01283   1.95180
   A35        1.91087   0.00031   0.00217   0.00085   0.00492   1.91579
   A36        1.91077  -0.00015   0.00053   0.00158   0.00344   1.91421
   A37        1.91188  -0.00011   0.00073   0.00112   0.00381   1.91568
   A38        1.90422   0.00030  -0.00065   0.00077   0.00200   1.90622
   A39        1.85843  -0.00011  -0.00038   0.00047  -0.00069   1.85774
   A40        2.29118  -0.00090  -0.00592  -0.00577  -0.02169   2.26948
   A41        2.16456   0.00082   0.00578   0.00601   0.02114   2.18571
   A42        1.82730   0.00008   0.00004  -0.00012   0.00057   1.82787
   A43        1.90987   0.00040   0.00063   0.00095   0.00325   1.91311
   A44        2.23566  -0.00009  -0.00168  -0.00082  -0.00349   2.23217
   A45        2.13707  -0.00030   0.00106   0.00015   0.00044   2.13751
   A46        1.91306   0.00013  -0.00084  -0.00044  -0.00244   1.91062
   A47        2.18532  -0.00013   0.00134   0.00051   0.00315   2.18847
   A48        2.18477   0.00001  -0.00055  -0.00003  -0.00072   2.18405
   A49        1.90750  -0.00071  -0.00145  -0.00095  -0.00538   1.90212
   A50        2.17118   0.00030   0.00037   0.00029   0.00149   2.17267
   A51        2.20450   0.00041   0.00111   0.00066   0.00388   2.20838
   A52        1.86703   0.00010   0.00168   0.00053   0.00402   1.87105
   A53        2.06863  -0.00073  -0.01010  -0.01805  -0.04662   2.02201
   A54        2.34321   0.00064   0.01233   0.01561   0.04123   2.38444
   A55        1.94655   0.00002   0.00072   0.00020   0.00113   1.94768
   A56        1.94832  -0.00010  -0.00029   0.00019   0.00058   1.94890
   A57        1.91568  -0.00004   0.00020  -0.00032  -0.00072   1.91496
   A58        1.89841  -0.00003   0.00022   0.00025   0.00068   1.89909
   A59        1.87558   0.00010  -0.00166  -0.00114  -0.00264   1.87294
   A60        1.87653   0.00004   0.00077   0.00080   0.00085   1.87738
   A61        1.97693   0.00017  -0.00149  -0.00200  -0.00499   1.97194
   A62        1.90854  -0.00005   0.00084   0.00096   0.00213   1.91067
   A63        1.90728   0.00009  -0.00035   0.00008   0.00106   1.90834
   A64        1.90601  -0.00006   0.00079   0.00057   0.00166   1.90767
   A65        1.90555  -0.00015   0.00033   0.00043   0.00023   1.90578
   A66        1.85561   0.00000  -0.00003   0.00008   0.00021   1.85583
   A67        2.30566   0.00060  -0.00243  -0.00379  -0.00701   2.29865
   A68        2.14796  -0.00061   0.00252   0.00322   0.00634   2.15430
   A69        1.82956   0.00001  -0.00006   0.00056   0.00062   1.83018
   A70        1.90664   0.00020   0.00000  -0.00042  -0.00027   1.90637
   A71        2.24215   0.00009  -0.00086  -0.00110  -0.00198   2.24017
   A72        2.13439  -0.00030   0.00085   0.00152   0.00220   2.13659
   A73        1.91326  -0.00007  -0.00007  -0.00034  -0.00060   1.91266
   A74        2.18543  -0.00004  -0.00014   0.00058   0.00054   2.18596
   A75        2.18449   0.00011   0.00025  -0.00025   0.00006   2.18455
   A76        1.90356  -0.00034  -0.00058  -0.00114  -0.00182   1.90174
   A77        2.16959   0.00019   0.00032   0.00033   0.00067   2.17026
   A78        2.21003   0.00016   0.00033   0.00076   0.00114   2.21117
   A79        1.87175   0.00020   0.00073   0.00132   0.00206   1.87381
   A80        2.21826  -0.00058   0.00245  -0.00323  -0.00215   2.21610
   A81        2.19311   0.00037  -0.00257   0.00207   0.00015   2.19326
   A82        1.97542  -0.00021   0.00386   0.00262   0.00518   1.98060
   A83        2.13076   0.00082  -0.01340  -0.02102  -0.03350   2.09726
   A84        2.14264  -0.00053   0.00817   0.01164   0.01706   2.15970
   A85        2.50590   0.00192   0.05055   0.07436   0.10954   2.61544
   A86        1.67048  -0.00061  -0.00557  -0.00599  -0.01197   1.65851
   A87        1.56949   0.00042  -0.01075  -0.01627  -0.02167   1.54782
   A88        1.64231   0.00013  -0.01129  -0.00157  -0.00961   1.63270
   A89        1.53683  -0.00030  -0.00570  -0.01042  -0.01268   1.52416
   A90        2.91866  -0.00005   0.03560   0.03005   0.06359   2.98225
    D1       -3.09390  -0.00001   0.00989   0.01258   0.02862  -3.06528
    D2        1.06415  -0.00027   0.01014   0.00667   0.03267   1.09682
    D3       -0.96773  -0.00006   0.00746   0.00350   0.00306  -0.96467
    D4        1.11768  -0.00003   0.01453   0.01524   0.04191   1.15959
    D5       -1.00745  -0.00030   0.01479   0.00933   0.04595  -0.96150
    D6       -3.03934  -0.00008   0.01210   0.00617   0.01634  -3.02299
    D7       -1.01341   0.00012   0.00846   0.00784   0.00784  -1.00558
    D8       -3.13855  -0.00015   0.00872   0.00193   0.01188  -3.12666
    D9        1.11276   0.00007   0.00603  -0.00124  -0.01772   1.09503
   D10       -0.32673   0.00015   0.32423   0.42157   0.74180   0.41508
   D11        2.75203   0.00076   0.34692   0.41040   0.75296  -2.77819
   D12        1.79799  -0.00003   0.32548   0.42611   0.74834   2.54633
   D13       -1.40643   0.00058   0.34817   0.41495   0.75949  -0.64694
   D14       -2.45426  -0.00016   0.32732   0.42852   0.75729  -1.69697
   D15        0.62450   0.00045   0.35001   0.41736   0.76844   1.39295
   D16        3.07761   0.00069   0.00858  -0.00863  -0.00205   3.07556
   D17       -0.02590   0.00056   0.00837  -0.01123  -0.00252  -0.02842
   D18       -0.01013   0.00015  -0.01111   0.00078  -0.01235  -0.02248
   D19       -3.11364   0.00002  -0.01131  -0.00181  -0.01281  -3.12646
   D20       -3.08726  -0.00034  -0.00417   0.00609   0.00427  -3.08299
   D21        0.06127  -0.00034  -0.01395   0.00691  -0.00662   0.05465
   D22        0.00559   0.00012   0.01312  -0.00279   0.01211   0.01771
   D23       -3.12906   0.00012   0.00334  -0.00197   0.00123  -3.12784
   D24        0.01114  -0.00037   0.00527   0.00149   0.00855   0.01969
   D25       -2.98314  -0.00005   0.00246   0.01547   0.01478  -2.96837
   D26        3.11719  -0.00025   0.00548   0.00389   0.00879   3.12598
   D27        0.12290   0.00008   0.00267   0.01787   0.01503   0.13793
   D28        0.00123  -0.00037  -0.01039   0.00388  -0.00725  -0.00602
   D29        3.12576   0.00011  -0.00965  -0.00391  -0.01554   3.11022
   D30        3.13589  -0.00037  -0.00057   0.00308   0.00361   3.13950
   D31       -0.02277   0.00011   0.00017  -0.00472  -0.00468  -0.02745
   D32       -0.00744   0.00045   0.00317  -0.00325  -0.00060  -0.00804
   D33        2.95676   0.00021  -0.00019  -0.03119  -0.03080   2.92596
   D34       -3.13154  -0.00005   0.00242   0.00476   0.00799  -3.12355
   D35       -0.16734  -0.00029  -0.00094  -0.02318  -0.02220  -0.18954
   D36        0.73124  -0.00034  -0.09408  -0.14585  -0.23748   0.49376
   D37        2.56143  -0.00011  -0.09966  -0.12272  -0.21820   2.34323
   D38       -0.78055  -0.00025  -0.06858  -0.10014  -0.16366  -0.94421
   D39       -2.21546  -0.00007  -0.09359  -0.11979  -0.21420  -2.42966
   D40       -0.38528   0.00017  -0.09916  -0.09665  -0.19492  -0.58020
   D41        2.55593   0.00003  -0.06808  -0.07408  -0.14038   2.41555
   D42       -1.09475   0.00032  -0.01532   0.00883  -0.00650  -1.10125
   D43        1.03615   0.00024  -0.01441   0.00780  -0.00686   1.02928
   D44        3.06737   0.00020  -0.01333   0.00975  -0.00288   3.06449
   D45        3.11664   0.00003  -0.01435   0.00886  -0.00536   3.11129
   D46       -1.03565  -0.00004  -0.01343   0.00783  -0.00572  -1.04137
   D47        0.99558  -0.00008  -0.01236   0.00978  -0.00174   0.99384
   D48        1.03972   0.00006  -0.01313   0.00973  -0.00354   1.03618
   D49       -3.11257  -0.00002  -0.01222   0.00870  -0.00390  -3.11647
   D50       -1.08134  -0.00006  -0.01114   0.01065   0.00008  -1.08126
   D51       -0.03985   0.00034  -0.05556  -0.04313  -0.09507  -0.13492
   D52        3.12303   0.00022  -0.04809  -0.05150  -0.09679   3.02624
   D53       -2.17017   0.00018  -0.05729  -0.04194  -0.09534  -2.26551
   D54        0.99271   0.00006  -0.04982  -0.05031  -0.09706   0.89565
   D55        2.08494   0.00020  -0.05688  -0.04356  -0.09780   1.98714
   D56       -1.03537   0.00009  -0.04941  -0.05193  -0.09952  -1.13489
   D57       -3.11694  -0.00017  -0.00421  -0.00263  -0.00734  -3.12427
   D58       -0.01195   0.00020  -0.00606   0.00599  -0.00044  -0.01239
   D59        0.00642  -0.00006  -0.01052   0.00462  -0.00562   0.00079
   D60        3.11140   0.00031  -0.01238   0.01324   0.00127   3.11268
   D61        3.12025  -0.00008   0.00676   0.00004   0.00700   3.12725
   D62       -0.03010   0.00003   0.00110   0.00381   0.00548  -0.02462
   D63       -0.00481  -0.00015   0.01267  -0.00638   0.00596   0.00115
   D64        3.12803  -0.00005   0.00701  -0.00261   0.00443   3.13247
   D65       -0.00581   0.00026   0.00474  -0.00126   0.00334  -0.00247
   D66        3.05009   0.00041   0.00991  -0.01902  -0.00619   3.04390
   D67       -3.11327  -0.00009   0.00656  -0.00927  -0.00301  -3.11627
   D68       -0.05737   0.00006   0.01173  -0.02703  -0.01254  -0.06990
   D69        0.00134   0.00032  -0.01024   0.00587  -0.00409  -0.00275
   D70       -3.13822   0.00007  -0.00572   0.00287  -0.00226  -3.14049
   D71       -3.13150   0.00022  -0.00459   0.00210  -0.00260  -3.13410
   D72        0.01212  -0.00003  -0.00008  -0.00090  -0.00077   0.01135
   D73        0.00268  -0.00035   0.00338  -0.00283   0.00049   0.00316
   D74       -3.03373  -0.00043  -0.00143   0.02164   0.02019  -3.01354
   D75       -3.14099  -0.00009  -0.00122   0.00025  -0.00140   3.14080
   D76        0.10579  -0.00017  -0.00604   0.02471   0.01831   0.12410
   D77       -0.41570  -0.00024   0.02854   0.05563   0.08231  -0.33339
   D78       -2.25483  -0.00021   0.03298   0.03506   0.06530  -2.18953
   D79        1.10682  -0.00013  -0.00030   0.00662   0.00408   1.11090
   D80        2.61135  -0.00010   0.03426   0.03011   0.06423   2.67558
   D81        0.77222  -0.00008   0.03871   0.00955   0.04723   0.81944
   D82       -2.14931   0.00001   0.00542  -0.01889  -0.01400  -2.16331
   D83       -1.08103   0.00011  -0.00303  -0.00755  -0.01049  -1.09152
   D84        3.07209   0.00012  -0.00363  -0.00761  -0.01077   3.06133
   D85        1.04754   0.00009  -0.00388  -0.00830  -0.01282   1.03472
   D86        1.04668   0.00003  -0.00244  -0.00695  -0.00840   1.03828
   D87       -1.08339   0.00003  -0.00304  -0.00702  -0.00867  -1.09206
   D88       -3.10794   0.00001  -0.00329  -0.00770  -0.01073  -3.11867
   D89        3.12556  -0.00001  -0.00154  -0.00605  -0.00745   3.11812
   D90        0.99550   0.00000  -0.00214  -0.00611  -0.00772   0.98778
   D91       -1.02905  -0.00003  -0.00239  -0.00679  -0.00977  -1.03882
   D92       -0.01396   0.00009   0.05801   0.05807   0.11336   0.09941
   D93        3.12739   0.00002   0.04315   0.06027   0.10127  -3.05453
   D94        2.11752   0.00009   0.05864   0.05836   0.11391   2.23142
   D95       -1.02432   0.00002   0.04379   0.06056   0.10181  -0.92251
   D96       -2.14349  -0.00003   0.05923   0.05901   0.11521  -2.02828
   D97        0.99786  -0.00010   0.04437   0.06121   0.10312   1.10097
   D98       -3.14149  -0.00004  -0.00375  -0.00231  -0.00517   3.13652
   D99       -0.00177   0.00009  -0.01182  -0.00282  -0.01412  -0.01589
   D100       0.00031   0.00002   0.00916  -0.00422   0.00527   0.00559
   D101       3.14003   0.00016   0.00109  -0.00472  -0.00367   3.13636
   D102      -3.14048  -0.00009  -0.00673   0.00914   0.00188  -3.13860
   D103      -0.00215  -0.00006   0.00568   0.00466   0.00996   0.00781
   D104       0.00093  -0.00014  -0.01808   0.01083  -0.00747  -0.00654
   D105       3.13926  -0.00012  -0.00567   0.00635   0.00061   3.13987
   D106      -0.00144   0.00011   0.00292  -0.00384  -0.00125  -0.00269
   D107      -3.13089   0.00016  -0.00106  -0.01736  -0.01876   3.13353
   D108      -3.14130  -0.00002   0.01040  -0.00337   0.00707  -3.13423
   D109       0.01244   0.00004   0.00642  -0.01689  -0.01045   0.00199
   D110      -0.00187   0.00022   0.02067  -0.01370   0.00699   0.00511
   D111      -3.13909  -0.00005   0.00929  -0.00102   0.00838  -3.13071
   D112      -3.14021   0.00019   0.00826  -0.00922  -0.00109  -3.14129
   D113       0.00576  -0.00008  -0.00312   0.00346   0.00031   0.00607
   D114       0.00201  -0.00020  -0.01436   0.01068  -0.00350  -0.00149
   D115       3.13168  -0.00026  -0.01034   0.02390   0.01370  -3.13780
   D116       3.13910   0.00008  -0.00265  -0.00238  -0.00494   3.13416
   D117      -0.01442   0.00002   0.00137   0.01085   0.01226  -0.00216
   D118      -1.46126  -0.00106  -0.00213  -0.00898  -0.00376  -1.46502
   D119       1.06731   0.00081   0.04576   0.06631   0.10431   1.17162
   D120       2.80083  -0.00005  -0.00275   0.03534   0.03300   2.83383
   D121       1.69461  -0.00099  -0.00688  -0.02486  -0.02435   1.67026
   D122      -2.06000   0.00087   0.04101   0.05043   0.08373  -1.97627
   D123      -0.32649   0.00001  -0.00749   0.01946   0.01242  -0.31407
   D124      -0.60185   0.00109   0.00362   0.08202   0.07824  -0.52361
   D125      -3.10861  -0.00082  -0.04776   0.00606  -0.03493   3.13965
   D126       1.42941  -0.00001   0.00322   0.03758   0.03940   1.46881
   D127       2.83752   0.00078   0.01944   0.11029   0.12157   2.95909
   D128       0.33075  -0.00113  -0.03194   0.03433   0.00841   0.33916
   D129      -1.41441  -0.00032   0.01904   0.06584   0.08273  -1.33168
         Item               Value     Threshold  Converged?
 Maximum Force            0.001895     0.000015     NO 
 RMS     Force            0.000387     0.000010     NO 
 Maximum Displacement     1.778460     0.000060     NO 
 RMS     Displacement     0.302077     0.000040     NO 
 Predicted change in Energy=-6.133756D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384242   -2.648173    3.075854
      2          6           0       -2.078134   -3.517776    2.910531
      3          6           0       -1.278847   -3.008027    1.739965
      4          6           0       -1.265763   -1.761936    1.151078
      5          7           0       -0.301091   -3.747630    1.031375
      6          6           0        0.279272   -2.954198    0.077347
      7          7           0       -0.282756   -1.729458    0.126930
      8          6           0       -2.046002    4.208524    2.700643
      9          6           0       -0.947439    4.835371    1.814382
     10          6           0       -0.399310    3.848022    0.820752
     11          6           0       -0.626503    2.492936    0.698789
     12          7           0        0.513872    4.152115   -0.207957
     13          6           0        0.808926    3.012121   -0.908462
     14          7           0        0.128036    1.981900   -0.374670
     15          6           0        5.226621    0.279551    2.435482
     16          6           0        5.435769   -0.040211    0.939154
     17          6           0        4.143676   -0.132420    0.171423
     18          6           0        2.828922    0.116871    0.542292
     19          7           0        4.071421   -0.511150   -1.176679
     20          6           0        2.767909   -0.496092   -1.587643
     21          7           0        1.987444   -0.114296   -0.555880
     22          1           0       -3.902827   -2.994435    3.982910
     23          1           0       -4.104096   -2.783375    2.195021
     24          1           0       -3.157727   -1.536528    3.218336
     25          1           0       -2.339328   -4.622616    2.754092
     26          1           0       -1.438183   -3.460536    3.859466
     27          1           0       -1.861366   -0.900644    1.413093
     28          1           0       -0.059227   -4.719342    1.202449
     29          1           0        1.078185   -3.274245   -0.582166
     30          1           0       -2.915812    3.898855    2.105491
     31          1           0       -2.397289    4.946079    3.429038
     32          1           0       -1.670218    3.344439    3.265518
     33          1           0       -1.351827    5.711970    1.283999
     34          1           0       -0.126434    5.205813    2.447934
     35          1           0       -1.250140    1.867603    1.317539
     36          1           0        0.889277    5.074404   -0.407520
     37          1           0        1.484958    2.968890   -1.748216
     38          1           0        4.751295    1.259811    2.576833
     39          1           0        4.614960   -0.485325    2.931755
     40          1           0        6.194745    0.310424    2.945401
     41          1           0        5.986618   -0.988605    0.839922
     42          1           0        6.071735    0.736201    0.485701
     43          1           0        2.452893    0.428462    1.502438
     44          1           0        4.864553   -0.762500   -1.757691
     45          1           0        2.440030   -0.757502   -2.581618
     46          8           0       -1.845373    0.251203   -0.963518
     47          1           0       -2.387789   -0.538507   -1.162864
     48          1           0       -2.268270    1.091056   -1.228942
     49         27           0        0.075544    0.063458   -0.603839
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.577803   0.000000
     3  C    2.519282   1.506296   0.000000
     4  C    2.996353   2.615071   1.378297   0.000000
     5  N    3.859342   2.596525   1.416023   2.210860   0.000000
     6  C    4.744052   3.728527   2.279240   2.227447   1.369863
     7  N    4.377146   3.764292   2.286661   1.419942   2.211646
     8  C    6.996138   7.729217   7.320521   6.217420   8.314538
     9  C    7.970743   8.500298   7.850749   6.638205   8.642845
    10  C    7.496389   7.838406   6.973087   5.686078   7.599206
    11  C    6.299727   6.567168   5.636506   4.326333   6.257889
    12  N    8.498389   8.675868   7.633864   6.323771   8.037791
    13  C    8.092982   8.096875   6.900373   5.598005   7.119645
    14  N    6.758682   6.775409   5.599141   4.276318   5.915119
    15  C    9.117489   8.246502   7.322092   6.925923   6.981783
    16  C    9.442434   8.511082   7.384803   6.922412   6.831181
    17  C    8.451880   7.594357   6.335076   5.733853   5.793549
    18  C    7.257259   6.549688   5.298413   4.546095   4.997054
    19  N    8.845214   7.972585   6.585330   5.955539   5.871045
    20  C    8.014276   7.269682   5.810252   5.037208   5.181749
    21  N    6.961683   6.334714   4.930846   4.026385   4.577978
    22  H    1.100718   2.180227   3.451993   4.061088   4.717135
    23  H    1.145572   2.270644   2.870466   3.192067   4.092274
    24  H    1.143400   2.277193   2.807326   2.811386   4.222812
    25  H    2.256946   1.146022   2.181736   3.450462   2.808516
    26  H    2.249695   1.145989   2.173117   3.201615   3.061617
    27  H    2.852680   3.023026   2.210710   1.079454   3.268868
    28  H    4.342247   2.904701   2.169100   3.194466   1.015868
    29  H    5.803993   4.713872   3.319453   3.284098   2.174859
    30  H    6.635104   7.507077   7.107621   5.973117   8.152252
    31  H    7.666255   8.485726   8.208025   7.174045   9.258693
    32  H    6.235803   6.883488   6.544792   5.541616   7.560644
    33  H    8.788255   9.400071   8.732215   7.475583   9.521129
    34  H    8.526000   8.951208   8.324448   7.178400   9.066492
    35  H    5.295120   5.676751   4.893980   3.633388   5.702055
    36  H    9.488679   9.676804   8.639337   7.335459   9.017520
    37  H    8.861837   8.745077   7.451816   6.192987   7.485168
    38  H    9.039265   8.341330   7.434877   6.882493   7.279389
    39  H    8.287696   7.348041   6.520840   6.275623   6.198519
    40  H   10.026331   9.115748   8.265578   7.948173   7.894757
    41  H    9.775816   8.701974   7.594414   7.300129   6.869073
    42  H   10.372000   9.507706   8.344069   7.779607   7.811236
    43  H    6.783322   6.171363   5.078559   4.330092   5.024547
    44  H    9.744821   8.808220   7.417369   6.858614   6.585876
    45  H    8.336892   7.628670   6.129518   5.354886   5.432157
    46  O    5.204904   5.409957   4.272277   2.976608   4.728115
    47  H    4.838423   5.056133   3.969219   2.847815   4.412195
    48  H    5.810205   6.197799   5.157116   3.848257   5.691371
    49  Co   5.732643   5.460253   4.094119   2.865467   4.164153
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348452   0.000000
     8  C    7.974532   6.707656   0.000000
     9  C    8.074620   6.810747   1.544420   0.000000
    10  C    6.876287   5.621677   2.524984   1.504196   0.000000
    11  C    5.556788   4.274786   2.994266   2.614296   1.379402
    12  N    7.115906   5.944717   3.875059   2.586914   1.408764
    13  C    6.070364   4.974573   4.754748   3.717922   2.269085
    14  N    4.959058   3.767563   4.375138   3.753783   2.278055
    15  C    6.363504   6.302282   8.270319   7.698069   6.855102
    16  C    5.985273   6.017873   8.782453   8.079769   7.012882
    17  C    4.785905   4.705933   7.972004   7.300528   6.074888
    18  C    4.018501   3.641977   6.720489   6.176031   4.941711
    19  N    4.682035   4.705585   8.644756   7.919640   6.555879
    20  C    3.873989   3.710460   7.981011   7.334991   5.890923
    21  N    3.373999   2.868586   6.749844   6.223414   4.826145
    22  H    5.722325   5.438167   7.548154   8.645385   8.312225
    23  H    4.871103   4.471060   7.306028   8.255583   7.719422
    24  H    4.867090   4.226047   5.874483   6.888944   6.507738
    25  H    4.099470   4.416088   8.836171   9.605932   8.902426
    26  H    4.184549   4.273578   7.779897   8.558345   7.982986
    27  H    3.253250   2.198444   5.272140   5.822212   5.003829
    28  H    2.120417   3.185296   9.268152   9.615400   8.582603
    29  H    1.084274   2.177463   8.748097   8.695543   7.407959
    30  H    7.828554   6.521164   1.098485   2.199158   2.825937
    31  H    8.989559   7.741960   1.094509   2.172886   3.464217
    32  H    7.323781   6.125374   1.098608   2.202517   2.801014
    33  H    8.900503   7.606350   2.179244   1.101481   2.143872
    34  H    8.507059   7.315017   2.177886   1.101210   2.136768
    35  H    5.208353   3.910528   2.833069   3.024256   2.211960
    36  H    8.066328   6.924726   4.361913   2.892665   2.161740
    37  H    6.314216   5.358681   5.813494   4.700257   3.304987
    38  H    6.633572   6.346607   7.410363   6.770637   6.025893
    39  H    5.748144   5.779492   8.151935   7.778085   6.955367
    40  H    7.340048   7.352749   9.119484   8.530248   7.778836
    41  H    6.084313   6.353131   9.746559   9.107657   8.010830
    42  H    6.880292   6.825522   9.102782   8.236346   7.188192
    43  H    4.265899   3.745986   5.997050   5.574980   4.504791
    44  H    5.403305   5.566111   9.609557   8.824688   7.457449
    45  H    4.069943   3.961628   8.525736   7.879086   6.391309
    46  O    3.983982   2.748430   5.396917   5.434851   4.267531
    47  H    3.806167   2.741003   6.130074   6.310084   5.208687
    48  H    4.955849   3.706204   5.020921   5.002631   3.910898
    49  Co   3.100285   1.968997   5.709827   5.446599   4.071594
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208057   0.000000
    13  C    2.216589   1.370165   0.000000
    14  N    1.408120   2.210542   1.345325   0.000000
    15  C    6.494169   6.647896   6.177777   6.065518   0.000000
    16  C    6.574630   6.566318   5.842782   5.829846   1.544340
    17  C    5.470395   5.628201   4.709018   4.570988   2.543316
    18  C    4.196444   4.712274   3.816746   3.407923   3.059345
    19  N    5.883231   5.944798   4.809289   4.733794   3.873939
    20  C    5.067948   5.346967   4.075103   3.818466   4.778328
    21  N    3.899304   4.527111   3.359718   2.807895   4.426695
    22  H    7.185471   9.388492   9.066689   7.745984   9.821422
    23  H    6.493984   8.671848   8.207141   6.871834   9.823523
    24  H    5.384403   7.588200   7.311293   6.007101   8.614423
    25  H    7.601916   9.690738   9.034103   7.713409   9.020883
    26  H    6.789149   8.849119   8.347331   7.071143   7.774034
    27  H    3.681236   5.813771   5.275396   3.932287   7.257940
    28  H    7.252064   9.001135   8.061337   6.886873   7.378990
    29  H    6.148755   7.457165   6.300585   5.345363   6.240608
    30  H    3.032548   4.144745   4.872769   4.369316   8.916695
    31  H    4.075272   4.725776   5.730088   5.443511   8.993755
    32  H    2.898705   4.181819   4.866076   4.282662   7.592686
    33  H    3.351230   2.853053   4.094499   4.342188   8.608894
    34  H    3.266385   2.928144   4.117351   4.292488   7.274847
    35  H    1.078339   3.264639   3.241104   2.185407   6.761666
    36  H    3.191470   1.015564   2.123772   3.184987   7.062990
    37  H    3.266900   2.171504   1.078923   2.168413   6.223818
    38  H    5.828238   5.837485   5.546183   5.532386   1.098555
    39  H    6.428772   6.941367   6.439356   6.095255   1.097931
    40  H    7.506001   7.548151   7.152516   7.114890   1.094640
    41  H    7.474919   7.581293   6.772825   6.679979   2.175230
    42  H    6.928053   6.560448   5.900904   6.133479   2.173567
    43  H    3.793492   4.533304   3.897482   3.367738   2.930241
    44  H    6.839873   6.744150   5.605094   5.646156   4.335858
    45  H    5.543469   5.783485   4.435089   4.209544   5.831969
    46  O    3.045370   4.621041   3.830274   2.690055   7.846470
    47  H    3.969576   5.597626   4.784419   3.647339   8.461475
    48  H    2.894273   4.260612   3.641749   2.695491   8.382120
    49  Co   2.844658   4.131099   3.053729   1.932795   5.984794
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505796   0.000000
    18  C    2.641558   1.388620   0.000000
    19  N    2.561247   1.402154   2.212030   0.000000
    20  C    3.702703   2.262588   2.217221   1.366843   0.000000
    21  N    3.759197   2.275661   1.402678   2.210395   1.348863
    22  H   10.256767   9.352260   8.175239   9.817163   9.042760
    23  H   10.005558   8.896530   7.694783   9.130742   8.170965
    24  H    9.015642   8.035277   6.762759   8.522214   7.700202
    25  H    9.205682   8.298275   7.352932   8.570462   7.871642
    26  H    8.214504   7.472293   6.481487   8.026044   7.493340
    27  H    7.362958   6.180003   4.877749   6.485105   5.531570
    28  H    7.222090   6.306129   5.671523   6.358568   5.797685
    29  H    5.635774   4.453785   3.978588   4.116747   3.403570
    30  H    9.307281   8.356324   7.053294   8.890568   8.078334
    31  H    9.613501   8.898731   7.679051   9.635257   9.025718
    32  H    8.207489   7.447371   6.170528   8.219799   7.615762
    33  H    8.903817   8.099091   7.023811   8.613581   7.984898
    34  H    7.793284   7.205072   6.185703   7.965141   7.561404
    35  H    6.963067   5.865741   4.506087   6.340237   5.492892
    36  H    6.974483   6.167439   5.407541   6.474261   5.996030
    37  H    5.646730   4.513526   3.897009   4.373457   3.698358
    38  H    2.200125   2.844908   3.023439   4.205637   4.935572
    39  H    2.200526   2.822426   3.043371   4.144314   4.882282
    40  H    2.173480   3.478211   4.140189   4.709038   5.739527
    41  H    1.101242   2.139248   3.358825   2.821813   4.061494
    42  H    1.101312   2.137916   3.301910   2.884554   4.090546
    43  H    3.071563   2.223722   1.077204   3.268054   3.240778
    44  H    2.849731   2.153635   3.194841   1.014796   2.120331
    45  H    4.678119   3.297328   3.267197   2.167020   1.078807
    46  O    7.531276   6.107697   4.912692   5.969511   4.714908
    47  H    8.116332   6.678717   5.527310   6.459283   5.173342
    48  H    8.082860   6.676149   5.483400   6.539226   5.292524
    49  Co   5.578852   4.145973   2.982878   4.077420   2.920582
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.974403   0.000000
    23  H    7.197103   1.811519   0.000000
    24  H    6.537601   1.806998   1.870138   0.000000
    25  H    7.071197   2.570116   2.609555   3.226335   0.000000
    26  H    6.513641   2.511366   3.214967   2.658888   1.839658
    27  H    4.394148   3.893005   3.030829   2.311667   3.984947
    28  H    5.337324   5.047725   4.592834   4.877992   2.759676
    29  H    3.288271   6.762300   5.899979   5.950330   4.962672
    30  H    6.872422   7.212236   6.787653   5.553407   8.565541
    31  H    7.791845   8.100937   8.011270   6.530455   9.592645
    32  H    6.320160   6.758736   6.679807   5.102817   8.011444
    33  H    6.962848   9.465368   8.976404   7.716453  10.485227
    34  H    6.464900   9.157585   8.928207   7.432456  10.079119
    35  H    4.233152   6.146574   5.526901   4.340510   6.735946
    36  H    5.305713  10.360805   9.667041   8.557423  10.698218
    37  H    3.343680   9.870931   8.937292   8.155976   9.619091
    38  H    4.397832   9.745229   9.742232   8.413302   9.214733
    39  H    4.382363   8.941659   9.046864   7.848682   8.093878
    40  H    5.490058  10.675181  10.779647   9.537004   9.859102
    41  H    4.325052  10.568957  10.338278   9.464466   9.283936
    42  H    4.299961  11.208926  10.902143   9.890175  10.227830
    43  H    2.178968   7.633095   7.334144   6.187450   7.074278
    44  H    3.184694  10.714616  10.007224   9.471903   9.335555
    45  H    2.173054   9.398337   8.351408   8.098224   8.139482
    46  O    3.871723   6.263740   4.928171   4.733515   6.149694
    47  H    4.437460   5.899654   4.388683   4.558922   5.659050
    48  H    4.474035   6.821027   5.486801   5.241528   6.965318
    49  Co   1.920744   6.798266   5.779919   5.255761   6.250328
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.566072   0.000000
    28  H    3.247437   4.227828   0.000000
    29  H    5.108318   4.272704   2.562589   0.000000
    30  H    7.708466   4.962505   9.124082   8.638800   0.000000
    31  H    8.472091   6.207689  10.190416   9.784805   1.765593
    32  H    6.834786   4.635595   8.477977   8.134210   1.790124
    33  H    9.527610   6.633472  10.511409   9.494187   2.531458
    34  H    8.877990   6.431928  10.003221   9.085373   3.099360
    35  H    5.906422   2.836533   6.694726   5.955551   2.742501
    36  H    9.821886   6.825090   9.970412   8.352612   4.709123
    37  H    9.018225   6.013738   8.378535   6.364108   5.923062
    38  H    7.889009   7.053307   7.796173   6.635411   8.122268
    39  H    6.808309   6.664955   6.539528   5.712662   8.753072
    40  H    8.562550   8.289486   8.212710   7.174454   9.827743
    41  H    8.387834   7.869378   7.113513   5.598143  10.234363
    42  H    9.240875   8.153123   8.238044   6.493040   9.664476
    43  H    5.985011   4.515233   5.735907   4.466032   6.421081
    44  H    8.863201   7.437133   6.975861   4.693326   9.858320
    45  H    7.989649   5.871985   6.021762   3.490906   8.505039
    46  O    6.099507   2.641077   5.708594   4.595803   4.885695
    47  H    5.887598   2.654020   5.338191   4.453588   5.536347
    48  H    6.877349   3.333585   6.674747   5.538315   4.406982
    49  Co   5.884811   2.957893   5.114295   3.485114   5.567670
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766528   0.000000
    33  H    2.506146   3.103706   0.000000
    34  H    2.487329   2.552729   1.764236   0.000000
    35  H    3.905302   2.480348   3.845857   3.699209   0.000000
    36  H    5.053430   4.799479   2.879284   3.033571   4.223328
    37  H    6.766467   5.935798   4.976562   5.020765   4.253522
    38  H    8.088082   6.786442   7.664283   6.275331   6.162179
    39  H    8.883640   7.367629   8.759230   7.423203   6.522374
    40  H    9.774776   8.435956   9.428027   8.010593   7.778242
    41  H   10.593105   9.126112   9.947245   8.850193   7.794659
    42  H    9.905083   8.629491   8.972448   7.889555   7.455325
    43  H    6.902529   5.348963   6.514527   5.510895   3.977155
    44  H   10.593601   9.208844   9.477026   8.844094   7.332391
    45  H    9.594710   8.240695   8.436542   8.212445   5.975948
    46  O    6.452985   5.242474   5.925782   6.256270   2.858369
    47  H    7.153065   5.933190   6.791820   7.151839   3.638133
    48  H    6.047696   5.063158   5.339250   5.919299   2.850295
    49  Co   6.798455   5.365114   6.124297   5.983137   2.950267
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566221   0.000000
    38  H    6.194567   5.682953   0.000000
    39  H    7.479443   6.605350   1.786073   0.000000
    40  H    7.879440   7.160976   1.766558   1.768933   0.000000
    41  H    8.018670   6.528796   3.098105   2.551569   2.482707
    42  H    6.817310   5.569004   2.527956   3.097984   2.499309
    43  H    5.260951   4.237620   2.669853   2.748180   4.012174
    44  H    7.189940   5.034385   4.784419   4.704256   5.003964
    45  H    6.414255   3.936079   6.001759   5.933101   6.766557
    46  O    5.572316   4.369516   7.554296   7.579679   8.940171
    47  H    6.543277   5.257627   8.257469   8.112166   9.552928
    48  H    5.148971   4.228786   7.986657   8.196050   9.468746
    49  Co   5.080382   3.426016   5.780188   5.779956   7.078328
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.762860   0.000000
    43  H    3.864482   3.771535   0.000000
    44  H    2.838617   2.955706   4.226457   0.000000
    45  H    4.933420   4.982858   4.252786   2.560702   0.000000
    46  O    8.132011   8.063253   4.958573   6.832380   4.690460
    47  H    8.622322   8.712416   5.609908   7.280142   5.036731
    48  H    8.760615   8.521831   5.494438   7.388668   5.235933
    49  Co   6.175118   6.131393   3.197095   4.994816   3.190043
                   46         47         48         49
    46  O    0.000000
    47  H    0.978569   0.000000
    48  H    0.977059   1.635275   0.000000
    49  Co   1.963298   2.596706   2.634422   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.986524    1.736695    1.344711
      2          6           0       -4.902824    0.164071    1.441192
      3          6           0       -3.810519   -0.338472    0.533862
      4          6           0       -2.693486    0.307532    0.049488
      5          7           0       -3.703684   -1.658977    0.033891
      6          6           0       -2.552481   -1.786146   -0.697606
      7          7           0       -1.905849   -0.602865   -0.703533
      8          6           0        1.319419    4.738319    1.758590
      9          6           0        2.619958    4.114726    1.206356
     10          6           0        2.340159    2.939215    0.310537
     11          6           0        1.153697    2.286506    0.047807
     12          7           0        3.305519    2.245787   -0.445673
     13          6           0        2.702072    1.222700   -1.128679
     14          7           0        1.387207    1.222122   -0.844024
     15          6           0        2.385084   -3.369920    2.991065
     16          6           0        2.543185   -3.956436    1.571210
     17          6           0        1.883561   -3.115180    0.510735
     18          6           0        1.259785   -1.875965    0.570034
     19          7           0        1.805036   -3.493191   -0.837218
     20          6           0        1.154392   -2.523691   -1.547846
     21          7           0        0.811201   -1.522847   -0.711210
     22          1           0       -5.736595    2.076178    2.075275
     23          1           0       -5.331889    2.085306    0.309565
     24          1           0       -3.998653    2.247158    1.610988
     25          1           0       -5.902303   -0.317227    1.153508
     26          1           0       -4.678586   -0.158027    2.517882
     27          1           0       -2.397618    1.332032    0.217061
     28          1           0       -4.374415   -2.405111    0.193244
     29          1           0       -2.222628   -2.707105   -1.165239
     30          1           0        0.693270    5.144135    0.952414
     31          1           0        1.564324    5.568611    2.428356
     32          1           0        0.733564    4.012201    2.338648
     33          1           0        3.192708    4.876126    0.653645
     34          1           0        3.259207    3.789591    2.042007
     35          1           0        0.177745    2.496775    0.455386
     36          1           0        4.294440    2.473091   -0.487356
     37          1           0        3.218045    0.536430   -1.782039
     38          1           0        2.868135   -2.387159    3.078634
     39          1           0        1.328713   -3.271582    3.273663
     40          1           0        2.861665   -4.033220    3.719858
     41          1           0        2.120348   -4.972921    1.544715
     42          1           0        3.614208   -4.060351    1.336690
     43          1           0        1.105304   -1.245892    1.429982
     44          1           0        2.170971   -4.356332   -1.225664
     45          1           0        0.954116   -2.576035   -2.606607
     46          8           0       -1.002991    1.643800   -2.003999
     47          1           0       -1.903062    1.565683   -2.379984
     48          1           0       -0.522144    2.438534   -2.307031
     49         27           0       -0.127919    0.077955   -1.205925
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2006478      0.1826636      0.1225855
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2202.3338742822 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13293 LenP2D=   52541.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998343   -0.009159    0.004778    0.056610 Ang=  -6.60 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9074 S= 0.5758
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  4 DX=  7.58D-02 DF= -1.22D-03 DXR=  7.77D-02 DFR=  6.08D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.07D-02 DF= -2.01D-05 DXR=  5.06D-02 DFR=  2.57D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.87D-02 DF= -3.30D-08 DXR=  2.12D-02 DFR=  3.60D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.08D-04 Max=8.39D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.20D-05 Max=3.83D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.42D-05 Max=1.03D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.21D-05 Max=1.47D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.48D-05 Max=1.18D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.91D-05 Max=8.94D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.55D-05 Max=6.47D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.48D-05 Max=6.64D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.21D-05 Max=4.29D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.11D-06 Max=3.09D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.15D-06 Max=2.99D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.74D-06 Max=3.22D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.64D-06 Max=2.20D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.20D-06 Max=2.13D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.05D-06 Max=1.36D-04 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.52D-06 Max=6.30D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=9.16D-07 Max=3.61D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=8.57D-07 Max=4.55D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=6.62D-07 Max=3.24D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=6.27D-07 Max=2.51D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=3.82D-07 Max=1.51D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.05D-07 Max=1.45D-05 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.50D-07 Max=8.79D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.36D-08 Max=2.93D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.01D-08 Max=3.37D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.53D-08 Max=1.63D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.36D-08 Max=8.91D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.86D-08 Max=9.06D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.18D-08 Max=5.02D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=8.90D-09 Max=3.15D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     1 RMS=4.54D-09 Max=2.13D-07 NDo=     1
 LinEq1:  Iter= 31 NonCon=     0 RMS=3.36D-09 Max=1.36D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    31 iterations.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.08D-04 Max=6.98D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.57D-05 Max=2.48D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=7.65D-05 Max=3.51D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.24D-05 Max=2.11D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.72D-05 Max=3.09D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.55D-05 Max=1.75D-03 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.57D-05 Max=2.65D-03 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.51D-05 Max=1.75D-03 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.75D-05 Max=5.62D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.19D-05 Max=4.10D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=9.16D-06 Max=4.60D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=7.03D-06 Max=3.97D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=7.38D-06 Max=4.08D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.62D-06 Max=1.82D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.68D-06 Max=1.99D-04 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.56D-06 Max=1.78D-04 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.54D-06 Max=6.54D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.40D-06 Max=5.52D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.12D-06 Max=4.87D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=8.63D-07 Max=3.50D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.89D-07 Max=1.77D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.76D-07 Max=1.34D-05 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.37D-07 Max=9.40D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.53D-07 Max=5.77D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=8.85D-08 Max=4.99D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=5.44D-08 Max=2.97D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=4.37D-08 Max=2.18D-06 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=2.31D-08 Max=1.05D-06 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.27D-08 Max=3.76D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=7.50D-09 Max=2.60D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=4.07D-09 Max=1.58D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -2.33D-03 DF= -3.58D-09 DXR=  2.34D-03 DFR=  5.66D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.01D-05 Max=2.23D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.14D-05 Max=2.48D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.13D-05 Max=1.68D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.80D-05 Max=1.21D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.07D-05 Max=1.52D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.87D-05 Max=6.51D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.48D-05 Max=5.83D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.86D-06 Max=5.46D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.89D-06 Max=4.43D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.20D-06 Max=3.62D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.03D-06 Max=3.74D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=5.08D-06 Max=2.81D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.20D-06 Max=2.60D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.64D-06 Max=1.38D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.78D-06 Max=1.28D-04 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.96D-06 Max=7.66D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.15D-06 Max=3.93D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=7.43D-07 Max=4.11D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=6.31D-07 Max=4.06D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=4.20D-07 Max=1.84D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.12D-07 Max=6.86D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.32D-07 Max=3.92D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.55D-08 Max=5.35D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.36D-08 Max=6.09D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.29D-08 Max=2.07D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.47D-08 Max=1.07D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.63D-08 Max=7.79D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=7.52D-09 Max=3.93D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.88D-09 Max=2.42D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.64D-09 Max=1.78D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
     Minimum is close to point  2 DX=  2.99D-02 DF= -3.34D-08 DXR=  2.91D-02 DFR=  8.45D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.15D-06 Max=8.31D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.79D-06 Max=1.16D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=9.99D-07 Max=5.23D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.06D-07 Max=2.09D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.54D-07 Max=2.94D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.80D-07 Max=2.43D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.34D-07 Max=2.66D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.66D-07 Max=1.53D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.24D-07 Max=8.94D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.78D-07 Max=7.23D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.24D-07 Max=6.12D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.12D-07 Max=5.58D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=6.44D-08 Max=3.50D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.94D-08 Max=1.40D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.72D-08 Max=1.45D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.75D-08 Max=8.73D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.78D-08 Max=8.76D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.50D-08 Max=9.27D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.07D-08 Max=4.93D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=4.74D-09 Max=1.26D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.56D-09 Max=8.87D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.76D-09 Max=9.34D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.16D-09 Max=7.12D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.52D-10 Max=3.90D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.21D-10 Max=1.69D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.54D-10 Max=1.34D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=2.06D-10 Max=1.03D-08 NDo=     1
 Linear equations converged to 1.051D-09 1.051D-08 after    26 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53337143     a.u. after   21 cycles
            Convg  =    0.1542D-05                   165 Fock formations.
              S**2 =  0.7590                  -V/T =  2.0598
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7590 S= 0.5045
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7590,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13293 LenP2D=   52541.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001720261   -0.010080588    0.008132783
      3        6           0.008530708   -0.009268718   -0.002443337
      4        6           0.005651104    0.002887247   -0.004304066
      5        7          -0.002294271    0.003131375    0.003005309
      6        6          -0.001593016    0.002520483    0.003425177
      7        7          -0.002354085   -0.000571211   -0.005450247
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001219907    0.001372719   -0.001163078
     10        6           0.002974851    0.003733655   -0.001682816
     11        6          -0.000475503   -0.002949423    0.000345773
     12        7          -0.002162076   -0.001341581    0.001166710
     13        6          -0.000714588    0.001009617    0.002736793
     14        7           0.002576552    0.002962500   -0.007360409
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000609112   -0.000367594   -0.000310785
     17        6          -0.000830588    0.001360331    0.001091723
     18        6           0.000629196   -0.000767079    0.000138986
     19        7           0.000104472   -0.000594198   -0.000127272
     20        6           0.000016408    0.000163644    0.001259015
     21        7           0.000317150   -0.002140769   -0.003119536
     22        1          -0.000691320    0.003535106   -0.003354625
     23        1           0.019622784    0.004123236    0.020578254
     24        1          -0.004222823   -0.026631591   -0.003863219
     25        1           0.004059023    0.026576447    0.005060600
     26        1          -0.016087289   -0.001570745   -0.021037680
     27        1           0.001124260   -0.001818513   -0.001845438
     28        1          -0.001066441    0.000581721    0.000493941
     29        1          -0.004331751    0.001480773    0.002083525
     30        1           0.001124639   -0.000216240    0.000327477
     31        1           0.000088563   -0.000106850    0.000199869
     32        1          -0.000129638    0.000904613   -0.000533143
     33        1           0.000309021   -0.001262514    0.000892063
     34        1          -0.001059402   -0.000079758   -0.000382787
     35        1          -0.000220895    0.000755820   -0.001036631
     36        1          -0.000574379   -0.000330443    0.000158415
     37        1          -0.000603628   -0.000122342    0.000677676
     38        1           0.000115844   -0.000972862   -0.000295310
     39        1           0.000363647    0.000437330   -0.000548691
     40        1          -0.000083056   -0.000024532   -0.000054960
     41        1          -0.000637332    0.000867573    0.000238263
     42        1          -0.000399205   -0.000741789    0.000448937
     43        1          -0.000007393    0.000193245   -0.000225947
     44        1           0.000103063    0.000134047    0.000076062
     45        1           0.000080680    0.000317558   -0.000089542
     46        8          -0.001887205   -0.003923934   -0.002909492
     47        1          -0.000446731    0.002027151    0.000922981
     48        1           0.000848923   -0.000511884    0.000435241
     49       27          -0.000029388   -0.000829995    0.012191329
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026631591 RMS     0.005149144

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.028639844 RMS     0.003795451
 Search for a local minimum.
 Step number  35 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   31   32   34   35   33
 DE=  6.64D-03 DEPred=-6.13D-03 R=-1.08D+00
 Trust test=-1.08D+00 RLast= 2.03D+00 DXMaxT set to 7.50D-01
 ITU= -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.88154.
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 1 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 2 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 3 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 4 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 5 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 6 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 7 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 8 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry= 9 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.15163673 RMS(Int)=  0.06925285
 Iteration  2 RMS(Cart)=  0.10222283 RMS(Int)=  0.04030101
 Iteration  3 RMS(Cart)=  0.10817318 RMS(Int)=  0.01239955
 Iteration  4 RMS(Cart)=  0.04066737 RMS(Int)=  0.00094383
 Iteration  5 RMS(Cart)=  0.00151120 RMS(Int)=  0.00033772
 Iteration  6 RMS(Cart)=  0.00000248 RMS(Int)=  0.00033771
 New curvilinear step failed, DQL= 6.36D-09 SP=-3.48D-01.
 ITry=10 IFail=1 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.05563008 RMS(Int)=  0.08576218 XScale=  5.01466421
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.05559070 RMS(Int)=  0.06539253 XScale=  2.50898094
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.05585397 RMS(Int)=  0.04695703 XScale=  1.66978728
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.05807897 RMS(Int)=  0.03209047 XScale=  1.24486104
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.07176630 RMS(Int)=  0.02123677 XScale=  0.97453192
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.01435326 RMS(Int)=  0.02823920 XScale=  1.18117191
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.01527923 RMS(Int)=  0.02410124 XScale=  1.12278473
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.01669685 RMS(Int)=  0.01935226 XScale=  1.06879779
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.01914368 RMS(Int)=  0.01327028 XScale=  1.01838078
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.02499852 RMS(Int)=  0.00461256 XScale=  0.97109748
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00499970 RMS(Int)=  0.01112814 XScale=  1.00951357
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00521943 RMS(Int)=  0.00875082 XScale=  1.00124907
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00550850 RMS(Int)=  0.00607456 XScale=  0.99400005
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00330510 RMS(Int)=  0.00712628 XScale=  0.99697617
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00066102 RMS(Int)=  0.00842266 XScale=  1.00041324
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00066414 RMS(Int)=  0.00809024 XScale=  0.99959755
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00066734 RMS(Int)=  0.00775346 XScale=  0.99880368
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00061396 RMS(Int)=  0.00778035 XScale=  0.99886756
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00012279 RMS(Int)=  0.00802816 XScale=  0.99945224
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00012289 RMS(Int)=  0.00796593 XScale=  0.99930769
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00012300 RMS(Int)=  0.00790356 XScale=  0.99916392
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00012310 RMS(Int)=  0.00784104 XScale=  0.99902095
 RedQX1 iteration     7 Try  5 RMS(Cart)=  0.00012321 RMS(Int)=  0.00777838 XScale=  0.99887877
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00011926 RMS(Int)=  0.00778038 XScale=  0.99888333
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00002385 RMS(Int)=  0.00782891 XScale=  0.99899345
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000477 RMS(Int)=  0.00783862 XScale=  0.99901545
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00000477 RMS(Int)=  0.00783619 XScale=  0.99900995
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00000477 RMS(Int)=  0.00783376 XScale=  0.99900445
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00000477 RMS(Int)=  0.00783133 XScale=  0.99899896
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000477 RMS(Int)=  0.00783134 XScale=  0.99899896
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000095 RMS(Int)=  0.00783328 XScale=  0.99900336
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000095 RMS(Int)=  0.00783279 XScale=  0.99900226
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00000095 RMS(Int)=  0.00783231 XScale=  0.99900116
 RedQX1 iteration    12 Try  4 RMS(Cart)=  0.00000095 RMS(Int)=  0.00783182 XScale=  0.99900006
 RedQX1 iteration    12 Try  5 RMS(Cart)=  0.00000095 RMS(Int)=  0.00783134 XScale=  0.99899896
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000095 RMS(Int)=  0.00783134 XScale=  0.99899896
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.00783172 XScale=  0.99899984
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00783180 XScale=  0.99900002
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00006787 RMS(Int)=  0.00009587 XScale=  5.02852420
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00006726 RMS(Int)=  0.00007321 XScale=  2.51896471
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00006656 RMS(Int)=  0.00005122 XScale=  1.68257262
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006574 RMS(Int)=  0.00003109 XScale=  1.26441286
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006506 RMS(Int)=  0.00001959 XScale=  1.01324283
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000883 RMS(Int)=  0.00001937 XScale=  1.01356398
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39529   0.00437   0.00011   0.00000   0.00010  -6.39519
    Y1       -5.00432  -0.00642   0.00011   0.00000   0.00011  -5.00421
    Z1        5.81252   0.00560  -0.00001   0.00000  -0.00001   5.81251
    X8       -3.86638   0.00173  -0.00004   0.00000  -0.00005  -3.86643
    Y8        7.95296   0.00077  -0.00006   0.00000  -0.00006   7.95290
    Z8        5.10348  -0.00145   0.00001   0.00000   0.00001   5.10348
   X15        9.87688  -0.00025  -0.00007   0.00000  -0.00005   9.87683
   Y15        0.52828  -0.00050  -0.00005   0.00000  -0.00005   0.52823
   Z15        4.60239  -0.00020   0.00001   0.00000   0.00001   4.60240
    R1        2.98161  -0.01467  -0.05235   0.00000  -0.00702   2.97459
    R2        2.08005  -0.00355  -0.01046   0.00000  -0.00098   2.07907
    R3        2.16482  -0.02864  -0.08043   0.00000  -0.02201   2.14280
    R4        2.16071  -0.02721  -0.07734   0.00000  -0.02208   2.13863
    R5        2.84649   0.00094  -0.00235   0.00000   0.00526   2.85175
    R6        2.16567  -0.02724  -0.07829   0.00000  -0.02576   2.13991
    R7        2.16560  -0.02648  -0.07804   0.00000  -0.02324   2.14237
    R8        2.60460   0.00305   0.00998   0.00000   0.01147   2.61607
    R9        2.67589  -0.00890  -0.01918   0.00000  -0.01039   2.66550
   R10        2.68330  -0.00692  -0.01217   0.00000  -0.00202   2.68128
   R11        2.03987  -0.00252  -0.00535   0.00000  -0.00144   2.03843
   R12        2.58867  -0.00146  -0.00971   0.00000  -0.00724   2.58142
   R13        1.91971  -0.00073  -0.00114   0.00000  -0.00053   1.91919
   R14        2.54821  -0.00437  -0.00125   0.00000   0.00154   2.54974
   R15        2.04898  -0.00490  -0.01164   0.00000  -0.00481   2.04417
   R16        3.72086  -0.00314  -0.00316   0.00000  -0.00014   3.72072
   R17        2.91853   0.00136  -0.00102   0.00000  -0.00186   2.91667
   R18        2.07584  -0.00101  -0.00086   0.00000  -0.00080   2.07503
   R19        2.06832   0.00003  -0.00036   0.00000  -0.00044   2.06788
   R20        2.07607  -0.00103  -0.00149   0.00000  -0.00157   2.07450
   R21        2.84252   0.00048   0.00224   0.00000   0.00250   2.84502
   R22        2.08150  -0.00155  -0.00162   0.00000  -0.00168   2.07982
   R23        2.08099  -0.00104  -0.00116   0.00000  -0.00109   2.07990
   R24        2.60669   0.00186   0.00914   0.00000   0.01154   2.61823
   R25        2.66218  -0.00330  -0.00692   0.00000  -0.00489   2.65728
   R26        2.66096   0.00019   0.00490   0.00000   0.00676   2.66772
   R27        2.03777  -0.00091  -0.00191   0.00000   0.00015   2.03791
   R28        2.58924  -0.00005  -0.00571   0.00000  -0.00650   2.58274
   R29        1.91914  -0.00054  -0.00095   0.00000   0.00051   1.91965
   R30        2.54230  -0.00118  -0.00061   0.00000   0.00191   2.54421
   R31        2.03887  -0.00090  -0.00164   0.00000  -0.00003   2.03883
   R32        3.65245   0.00305   0.03205   0.00000   0.03481   3.68727
   R33        2.91838  -0.00077  -0.00251   0.00000  -0.00059   2.91780
   R34        2.07597  -0.00096  -0.00260   0.00000  -0.00060   2.07537
   R35        2.07479  -0.00076  -0.00174   0.00000   0.00015   2.07494
   R36        2.06857  -0.00010  -0.00028   0.00000  -0.00015   2.06842
   R37        2.84554   0.00000   0.00087   0.00000   0.00145   2.84700
   R38        2.08105  -0.00109  -0.00243   0.00000  -0.00004   2.08101
   R39        2.08118  -0.00094  -0.00256   0.00000  -0.00032   2.08086
   R40        2.62411  -0.00082  -0.00034   0.00000   0.00045   2.62456
   R41        2.64969   0.00012   0.00213   0.00000   0.00216   2.65185
   R42        2.65068   0.00059   0.00358   0.00000   0.00406   2.65474
   R43        2.03562  -0.00014  -0.00055   0.00000  -0.00034   2.03528
   R44        2.58296   0.00011  -0.00169   0.00000  -0.00146   2.58150
   R45        1.91769   0.00000   0.00011   0.00000   0.00033   1.91802
   R46        2.54898  -0.00086   0.00072   0.00000   0.00095   2.54993
   R47        2.03865  -0.00002   0.00004   0.00000   0.00016   2.03881
   R48        3.62968   0.00074   0.01584   0.00000   0.01702   3.64670
   R49        1.84923  -0.00158  -0.00212   0.00000   0.00107   1.85030
   R50        1.84637  -0.00093  -0.00023   0.00000   0.00152   1.84789
   R51        3.71010   0.00151   0.02036   0.00000   0.02366   3.73375
    A1        1.87861   0.00611   0.03255   0.00000   0.00938   1.88799
    A2        1.95472  -0.00230  -0.00873   0.00000  -0.00396   1.95076
    A3        1.96590  -0.00264  -0.01734   0.00000  -0.00589   1.96001
    A4        1.87595  -0.00066  -0.00332   0.00000   0.00453   1.88049
    A5        1.87181  -0.00122   0.00756   0.00000   0.00643   1.87824
    A6        1.91245   0.00094  -0.00914   0.00000  -0.00924   1.90321
    A7        1.91152   0.01142   0.04507   0.00000   0.02821   1.93973
    A8        1.93583  -0.00380  -0.02396   0.00000  -0.01396   1.92187
    A9        1.92621  -0.00514  -0.01300   0.00000  -0.00533   1.92087
   A10        1.91889  -0.00241  -0.00863   0.00000  -0.01255   1.90634
   A11        1.90738  -0.00212   0.00228   0.00000   0.00405   1.91144
   A12        1.86341   0.00169  -0.00378   0.00000  -0.00150   1.86192
   A13        2.26923   0.00182   0.01878   0.00000   0.01964   2.28887
   A14        2.18771  -0.00103  -0.01943   0.00000  -0.01880   2.16891
   A15        1.82539  -0.00078   0.00083   0.00000  -0.00066   1.82472
   A16        1.91284   0.00129  -0.00050   0.00000  -0.00165   1.91119
   A17        2.22991   0.00026   0.00404   0.00000   0.00231   2.23222
   A18        2.13981  -0.00153  -0.00360   0.00000  -0.00071   2.13910
   A19        1.91614  -0.00100  -0.00113   0.00000   0.00201   1.91815
   A20        2.18920  -0.00052  -0.00507   0.00000  -0.00520   2.18399
   A21        2.17784   0.00152   0.00619   0.00000   0.00319   2.18103
   A22        1.90062   0.00298   0.00708   0.00000   0.00439   1.90502
   A23        2.17100  -0.00108  -0.00121   0.00000   0.00020   2.17120
   A24        2.21125  -0.00187  -0.00569   0.00000  -0.00441   2.20684
   A25        1.86951  -0.00248  -0.00610   0.00000  -0.00390   1.86561
   A26        1.99818  -0.00132   0.07990   0.00000   0.08265   2.08083
   A27        2.40022   0.00372  -0.07170   0.00000  -0.07619   2.32403
   A28        1.94631  -0.00017   0.00049   0.00000   0.00052   1.94683
   A29        1.91419   0.00030   0.00016   0.00000   0.00029   1.91448
   A30        1.95086  -0.00041  -0.00256   0.00000  -0.00268   1.94819
   A31        1.87171   0.00026   0.00117   0.00000   0.00100   1.87271
   A32        1.90466   0.00009  -0.00144   0.00000  -0.00126   1.90340
   A33        1.87299  -0.00004   0.00240   0.00000   0.00235   1.87534
   A34        1.95180   0.00027   0.01098   0.00000   0.01219   1.96399
   A35        1.91579   0.00012  -0.00361   0.00000  -0.00402   1.91176
   A36        1.91421  -0.00070  -0.00387   0.00000  -0.00415   1.91006
   A37        1.91568  -0.00015  -0.00327   0.00000  -0.00366   1.91203
   A38        1.90622   0.00041  -0.00076   0.00000  -0.00125   1.90497
   A39        1.85774   0.00004  -0.00005   0.00000   0.00025   1.85799
   A40        2.26948  -0.00032   0.01681   0.00000   0.01799   2.28747
   A41        2.18571   0.00112  -0.01629   0.00000  -0.01849   2.16721
   A42        1.82787  -0.00080  -0.00054   0.00000   0.00048   1.82835
   A43        1.91311   0.00058  -0.00257   0.00000  -0.00428   1.90884
   A44        2.23217  -0.00036   0.00310   0.00000   0.00387   2.23604
   A45        2.13751  -0.00020  -0.00083   0.00000   0.00011   2.13762
   A46        1.91062   0.00072   0.00236   0.00000   0.00214   1.91277
   A47        2.18847  -0.00065  -0.00267   0.00000  -0.00186   2.18661
   A48        2.18405  -0.00007   0.00032   0.00000  -0.00028   2.18377
   A49        1.90212   0.00096   0.00415   0.00000   0.00444   1.90656
   A50        2.17267  -0.00031  -0.00152   0.00000  -0.00237   2.17031
   A51        2.20838  -0.00065  -0.00264   0.00000  -0.00208   2.20631
   A52        1.87105  -0.00146  -0.00341   0.00000  -0.00279   1.86826
   A53        2.02201  -0.00375   0.04017   0.00000   0.04205   2.06406
   A54        2.38444   0.00523  -0.03370   0.00000  -0.03615   2.34829
   A55        1.94768  -0.00018  -0.00089   0.00000  -0.00066   1.94702
   A56        1.94890  -0.00034  -0.00115   0.00000  -0.00064   1.94826
   A57        1.91496   0.00013   0.00082   0.00000   0.00005   1.91502
   A58        1.89909   0.00012  -0.00090   0.00000  -0.00085   1.89824
   A59        1.87294   0.00018   0.00276   0.00000   0.00290   1.87584
   A60        1.87738   0.00013  -0.00049   0.00000  -0.00066   1.87672
   A61        1.97194   0.00058   0.00428   0.00000   0.00407   1.97601
   A62        1.91067  -0.00023  -0.00219   0.00000  -0.00186   1.90881
   A63        1.90834  -0.00022  -0.00025   0.00000  -0.00005   1.90829
   A64        1.90767  -0.00014  -0.00175   0.00000  -0.00171   1.90596
   A65        1.90578  -0.00011  -0.00020   0.00000  -0.00068   1.90510
   A66        1.85583   0.00009  -0.00014   0.00000   0.00000   1.85582
   A67        2.29865   0.00114   0.00743   0.00000   0.00807   2.30672
   A68        2.15430  -0.00087  -0.00672   0.00000  -0.00729   2.14701
   A69        1.83018  -0.00027  -0.00066   0.00000  -0.00073   1.82945
   A70        1.90637   0.00033   0.00064   0.00000   0.00060   1.90697
   A71        2.24017  -0.00007   0.00225   0.00000   0.00230   2.24247
   A72        2.13659  -0.00025  -0.00285   0.00000  -0.00286   2.13374
   A73        1.91266   0.00008   0.00040   0.00000   0.00046   1.91312
   A74        2.18596  -0.00018  -0.00094   0.00000  -0.00100   2.18496
   A75        2.18455   0.00010   0.00055   0.00000   0.00055   2.18510
   A76        1.90174   0.00010   0.00138   0.00000   0.00159   1.90333
   A77        2.17026  -0.00009  -0.00043   0.00000  -0.00049   2.16977
   A78        2.21117   0.00000  -0.00094   0.00000  -0.00108   2.21009
   A79        1.87381  -0.00023  -0.00174   0.00000  -0.00191   1.87189
   A80        2.21610  -0.00166   0.00195   0.00000   0.00272   2.21882
   A81        2.19326   0.00189  -0.00039   0.00000  -0.00095   2.19231
   A82        1.98060  -0.00052  -0.00465   0.00000  -0.00414   1.97645
   A83        2.09726   0.00218   0.03991   0.00000   0.04052   2.13777
   A84        2.15970  -0.00148  -0.02149   0.00000  -0.02279   2.13691
   A85        2.61544   0.00310  -0.10145   0.00000  -0.09603   2.51942
   A86        1.65851  -0.00025   0.01013   0.00000   0.01102   1.66953
   A87        1.54782   0.00028   0.02128   0.00000   0.01886   1.56668
   A88        1.63270  -0.00022   0.00697   0.00000   0.00446   1.63716
   A89        1.52416   0.00012   0.00901   0.00000   0.01083   1.53498
   A90        2.98225  -0.00079  -0.05174   0.00000  -0.05084   2.93142
    D1       -3.06528   0.00018  -0.03532   0.00000  -0.03557  -3.10085
    D2        1.09682  -0.00192  -0.03829   0.00000  -0.02930   1.06752
    D3       -0.96467   0.00161  -0.01158   0.00000  -0.01562  -0.98029
    D4        1.15959  -0.00151  -0.04666   0.00000  -0.04472   1.11486
    D5       -0.96150  -0.00362  -0.04963   0.00000  -0.03845  -0.99995
    D6       -3.02299  -0.00008  -0.02292   0.00000  -0.02477  -3.04776
    D7       -1.00558   0.00106  -0.01542   0.00000  -0.02507  -1.03065
    D8       -3.12666  -0.00105  -0.01838   0.00000  -0.01880   3.13773
    D9        1.09503   0.00249   0.00832   0.00000  -0.00512   1.08991
   D10        0.41508  -0.00196  -0.67112   0.00000  -0.67692  -0.26184
   D11       -2.77819  -0.00193  -0.66560   0.00000  -0.67115   2.83384
   D12        2.54633  -0.00081  -0.67735   0.00000  -0.68428   1.86205
   D13       -0.64694  -0.00079  -0.67183   0.00000  -0.67851  -1.32545
   D14       -1.69697  -0.00140  -0.68553   0.00000  -0.69094  -2.38791
   D15        1.39295  -0.00138  -0.68001   0.00000  -0.68518   0.70777
   D16        3.07556   0.00003   0.01355   0.00000   0.01434   3.08990
   D17       -0.02842  -0.00060   0.01571   0.00000   0.01589  -0.01253
   D18       -0.02248   0.00004   0.00943   0.00000   0.00999  -0.01249
   D19       -3.12646  -0.00059   0.01158   0.00000   0.01153  -3.11492
   D20       -3.08299   0.00017  -0.01406   0.00000  -0.01486  -3.09785
   D21        0.05465   0.00007  -0.00515   0.00000  -0.00545   0.04919
   D22        0.01771   0.00026  -0.00913   0.00000  -0.00969   0.00802
   D23       -3.12784   0.00016  -0.00022   0.00000  -0.00028  -3.12811
   D24        0.01969  -0.00041  -0.00667   0.00000  -0.00698   0.01271
   D25       -2.96837  -0.00048  -0.00943   0.00000  -0.01178  -2.98014
   D26        3.12598   0.00022  -0.00849   0.00000  -0.00835   3.11764
   D27        0.13793   0.00015  -0.01125   0.00000  -0.01314   0.12478
   D28       -0.00602  -0.00056   0.00531   0.00000   0.00570  -0.00032
   D29        3.11022   0.00019   0.01449   0.00000   0.01496   3.12518
   D30        3.13950  -0.00046  -0.00358   0.00000  -0.00367   3.13582
   D31       -0.02745   0.00029   0.00561   0.00000   0.00559  -0.02185
   D32       -0.00804   0.00056   0.00067   0.00000   0.00063  -0.00741
   D33        2.92596  -0.00033   0.02627   0.00000   0.02998   2.95594
   D34       -3.12355  -0.00023  -0.00883   0.00000  -0.00896  -3.13251
   D35       -0.18954  -0.00112   0.01677   0.00000   0.02039  -0.16915
   D36        0.49376  -0.00190   0.20941   0.00000   0.20962   0.70338
   D37        2.34323  -0.00102   0.18697   0.00000   0.18617   2.52939
   D38       -0.94421  -0.00186   0.14463   0.00000   0.14402  -0.80019
   D39       -2.42966  -0.00093   0.19080   0.00000   0.18708  -2.24258
   D40       -0.58020  -0.00004   0.16835   0.00000   0.16363  -0.41657
   D41        2.41555  -0.00089   0.12602   0.00000   0.12148   2.53703
   D42       -1.10125   0.00039   0.00913   0.00000   0.00890  -1.09235
   D43        1.02928   0.00047   0.00985   0.00000   0.00966   1.03894
   D44        3.06449   0.00018   0.00548   0.00000   0.00526   3.06975
   D45        3.11129  -0.00002   0.00727   0.00000   0.00715   3.11844
   D46       -1.04137   0.00006   0.00798   0.00000   0.00791  -1.03346
   D47        0.99384  -0.00023   0.00361   0.00000   0.00351   0.99735
   D48        1.03618   0.00008   0.00578   0.00000   0.00572   1.04190
   D49       -3.11647   0.00016   0.00649   0.00000   0.00648  -3.11000
   D50       -1.08126  -0.00013   0.00212   0.00000   0.00208  -1.07919
   D51       -0.13492   0.00082   0.08888   0.00000   0.08719  -0.04773
   D52        3.02624   0.00056   0.09063   0.00000   0.08880   3.11504
   D53       -2.26551   0.00059   0.08837   0.00000   0.08664  -2.17887
   D54        0.89565   0.00032   0.09011   0.00000   0.08825   0.98390
   D55        1.98714   0.00039   0.09071   0.00000   0.08912   2.07626
   D56       -1.13489   0.00013   0.09245   0.00000   0.09072  -1.04417
   D57       -3.12427   0.00009   0.00392   0.00000   0.00380  -3.12047
   D58       -0.01239   0.00051  -0.00576   0.00000  -0.00593  -0.01833
   D59        0.00079   0.00033   0.00224   0.00000   0.00222   0.00301
   D60        3.11268   0.00075  -0.00744   0.00000  -0.00752   3.10515
   D61        3.12725  -0.00033  -0.00332   0.00000  -0.00317   3.12408
   D62       -0.02462  -0.00002  -0.00234   0.00000  -0.00218  -0.02679
   D63        0.00115  -0.00054  -0.00218   0.00000  -0.00215  -0.00100
   D64        3.13247  -0.00023  -0.00120   0.00000  -0.00116   3.13131
   D65       -0.00247  -0.00001  -0.00152   0.00000  -0.00151  -0.00398
   D66        3.04390   0.00050   0.02848   0.00000   0.02769   3.07159
   D67       -3.11627  -0.00039   0.00742   0.00000   0.00749  -3.10878
   D68       -0.06990   0.00012   0.03742   0.00000   0.03669  -0.03321
   D69       -0.00275   0.00055   0.00130   0.00000   0.00128  -0.00147
   D70       -3.14049   0.00025   0.00294   0.00000   0.00284  -3.13765
   D71       -3.13410   0.00025   0.00035   0.00000   0.00030  -3.13380
   D72        0.01135  -0.00006   0.00199   0.00000   0.00186   0.01321
   D73        0.00316  -0.00034   0.00012   0.00000   0.00013   0.00329
   D74       -3.01354  -0.00008  -0.04356   0.00000  -0.04314  -3.05667
   D75        3.14080  -0.00002  -0.00156   0.00000  -0.00147   3.13933
   D76        0.12410   0.00023  -0.04523   0.00000  -0.04474   0.07936
   D77       -0.33339   0.00027  -0.07992   0.00000  -0.07861  -0.41200
   D78       -2.18953  -0.00056  -0.05992   0.00000  -0.05854  -2.24808
   D79        1.11090   0.00024  -0.00973   0.00000  -0.00916   1.10174
   D80        2.67558   0.00019  -0.03529   0.00000  -0.03462   2.64097
   D81        0.81944  -0.00065  -0.01528   0.00000  -0.01455   0.80489
   D82       -2.16331   0.00015   0.03490   0.00000   0.03483  -2.12848
   D83       -1.09152   0.00018   0.01433   0.00000   0.01411  -1.07741
   D84        3.06133   0.00013   0.01525   0.00000   0.01487   3.07620
   D85        1.03472   0.00027   0.01679   0.00000   0.01596   1.05068
   D86        1.03828  -0.00004   0.01172   0.00000   0.01208   1.05035
   D87       -1.09206  -0.00009   0.01264   0.00000   0.01285  -1.07922
   D88       -3.11867   0.00005   0.01419   0.00000   0.01393  -3.10474
   D89        3.11812  -0.00001   0.01092   0.00000   0.01088   3.12900
   D90        0.98778  -0.00006   0.01184   0.00000   0.01165   0.99943
   D91       -1.03882   0.00008   0.01339   0.00000   0.01273  -1.02609
   D92        0.09941  -0.00011  -0.09575   0.00000  -0.09418   0.00523
   D93       -3.05453  -0.00001  -0.08561   0.00000  -0.08449  -3.13902
   D94        2.23142  -0.00011  -0.09693   0.00000  -0.09504   2.13639
   D95       -0.92251  -0.00001  -0.08679   0.00000  -0.08535  -1.00786
   D96       -2.02828  -0.00013  -0.09819   0.00000  -0.09637  -2.12465
   D97        1.10097  -0.00004  -0.08805   0.00000  -0.08669   1.01429
   D98        3.13652  -0.00009   0.00607   0.00000   0.00535  -3.14131
   D99       -0.01589   0.00014   0.01158   0.00000   0.01120  -0.00469
   D100       0.00559  -0.00017  -0.00268   0.00000  -0.00301   0.00258
   D101       3.13636   0.00007   0.00282   0.00000   0.00285   3.13921
   D102      -3.13860   0.00011  -0.00530   0.00000  -0.00467   3.13991
   D103       0.00781  -0.00011  -0.01043   0.00000  -0.01002  -0.00221
   D104      -0.00654   0.00020   0.00254   0.00000   0.00283  -0.00371
   D105       3.13987  -0.00003  -0.00260   0.00000  -0.00252   3.13735
   D106      -0.00269   0.00008   0.00190   0.00000   0.00214  -0.00056
   D107       3.13353   0.00015   0.02582   0.00000   0.02589  -3.12377
   D108      -3.13423  -0.00014  -0.00324   0.00000  -0.00332  -3.13755
   D109       0.00199  -0.00007   0.02069   0.00000   0.02043   0.02242
   D110       0.00511  -0.00015  -0.00145   0.00000  -0.00160   0.00352
   D111      -3.13071  -0.00026  -0.00721   0.00000  -0.00735  -3.13806
   D112      -3.14129   0.00008   0.00368   0.00000   0.00375  -3.13755
   D113       0.00607  -0.00004  -0.00208   0.00000  -0.00201   0.00407
   D114      -0.00149   0.00004  -0.00027   0.00000  -0.00032  -0.00181
   D115      -3.13780  -0.00001  -0.02375   0.00000  -0.02362   3.12176
   D116       3.13416   0.00016   0.00567   0.00000   0.00560   3.13976
   D117      -0.00216   0.00010  -0.01782   0.00000  -0.01770  -0.01986
   D118      -1.46502  -0.00175  -0.00604   0.00000  -0.00790  -1.47292
   D119       1.17162   0.00135  -0.10691   0.00000  -0.10359   1.06803
   D120       2.83383   0.00023  -0.05757   0.00000  -0.05500   2.77883
   D121       1.67026  -0.00168   0.02207   0.00000   0.02000   1.69026
   D122      -1.97627   0.00142  -0.07880   0.00000  -0.07569  -2.05197
   D123      -0.31407   0.00031  -0.02946   0.00000  -0.02710  -0.34117
   D124      -0.52361   0.00213  -0.10391   0.00000  -0.10012  -0.62373
   D125       3.13965  -0.00094   0.00077   0.00000  -0.00078   3.13887
   D126       1.46881   0.00016  -0.05110   0.00000  -0.05141   1.41740
   D127       2.95909   0.00155  -0.15898   0.00000  -0.15362   2.80547
   D128       0.33916  -0.00152  -0.05431   0.00000  -0.05427   0.28489
   D129      -1.33168  -0.00042  -0.10617   0.00000  -0.10490  -1.43658
         Item               Value     Threshold  Converged?
 Maximum Force            0.028640     0.000015     NO 
 RMS     Force            0.003811     0.000010     NO 
 Maximum Displacement     1.690764     0.000060     NO 
 RMS     Displacement     0.276241     0.000040     NO 
 Predicted change in Energy=-2.079923D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384188   -2.648116    3.075848
      2          6           0       -2.478343   -3.741343    2.396105
      3          6           0       -1.520124   -3.118268    1.410756
      4          6           0       -1.498659   -1.861009    0.831698
      5          7           0       -0.363947   -3.756415    0.915175
      6          6           0        0.316430   -2.908890    0.087634
      7          7           0       -0.344638   -1.734851    0.015909
      8          6           0       -2.046027    4.208491    2.700646
      9          6           0       -0.928235    4.804918    1.819167
     10          6           0       -0.354052    3.799420    0.856942
     11          6           0       -0.626107    2.452740    0.677853
     12          7           0        0.654027    4.088838   -0.079722
     13          6           0        0.965187    2.958485   -0.782162
     14          7           0        0.203201    1.939246   -0.342666
     15          6           0        5.226592    0.279526    2.435485
     16          6           0        5.443606   -0.176851    0.976494
     17          6           0        4.166348   -0.250061    0.180886
     18          6           0        2.844797    0.019383    0.512285
     19          7           0        4.125649   -0.644023   -1.165361
     20          6           0        2.835319   -0.614652   -1.612944
     21          7           0        2.029747   -0.211018   -0.608495
     22          1           0       -4.031473   -3.147957    3.811792
     23          1           0       -4.054150   -2.129223    2.322400
     24          1           0       -2.776288   -1.869130    3.627588
     25          1           0       -3.122716   -4.502277    1.859378
     26          1           0       -1.894535   -4.308238    3.185443
     27          1           0       -2.200469   -1.054193    0.973413
     28          1           0       -0.080732   -4.706445    1.135754
     29          1           0        1.245535   -3.154546   -0.408912
     30          1           0       -2.901989    3.877834    2.097543
     31          1           0       -2.412701    4.969524    3.396219
     32          1           0       -1.681643    3.363549    3.299324
     33          1           0       -1.321408    5.667285    1.259666
     34          1           0       -0.122148    5.191189    2.461364
     35          1           0       -1.320001    1.835216    1.225719
     36          1           0        1.080524    5.000064   -0.220039
     37          1           0        1.711871    2.911032   -1.559496
     38          1           0        4.802295    1.291382    2.482881
     39          1           0        4.564722   -0.406810    2.979998
     40          1           0        6.185659    0.300202    2.962576
     41          1           0        5.930625   -1.164511    0.971414
     42          1           0        6.140638    0.514644    0.478002
     43          1           0        2.444345    0.349050    1.456181
     44          1           0        4.931927   -0.909729   -1.721674
     45          1           0        2.532893   -0.876969   -2.614812
     46          8           0       -1.766533    0.290873   -1.258116
     47          1           0       -2.331688   -0.444306   -1.572465
     48          1           0       -2.138431    1.174012   -1.452972
     49         27           0        0.118624    0.028312   -0.727930
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.574088   0.000000
     3  C    2.543288   1.509080   0.000000
     4  C    3.034957   2.634921   1.384365   0.000000
     5  N    3.875396   2.581483   1.410524   2.210680   0.000000
     6  C    4.763612   3.719244   2.273196   2.224013   1.366030
     7  N    4.408645   3.774129   2.289368   1.418871   2.212640
     8  C    6.996035   7.967403   7.458001   6.374278   8.334089
     9  C    7.947243   8.704842   7.955753   6.762771   8.627401
    10  C    7.461634   7.984031   7.037104   5.775052   7.556066
    11  C    6.275040   6.689533   5.689687   4.403800   6.219217
    12  N    8.464712   8.789380   7.674036   6.392607   7.973336
    13  C    8.076836   8.176000   6.921891   5.648240   7.052477
    14  N    6.752740   6.852784   5.623414   4.326361   5.860408
    15  C    9.117384   8.691086   7.623205   7.237612   7.060757
    16  C    9.404488   8.802170   7.571925   7.145097   6.822368
    17  C    8.434576   7.826121   6.486536   5.925455   5.775576
    18  C    7.244837   6.784369   5.450196   4.743787   4.971420
    19  N    8.854485   8.117275   6.680795   6.091153   5.845690
    20  C    8.049970   7.354161   5.863508   5.129624   5.147559
    21  N    6.987455   6.466351   5.013088   4.152864   4.541055
    22  H    1.100197   2.183687   3.474584   4.117322   4.712893
    23  H    1.133923   2.255556   2.868902   2.970634   4.271492
    24  H    1.131715   2.260642   2.837717   3.073988   4.091261
    25  H    2.232954   1.132392   2.164497   3.266494   3.009757
    26  H    2.233178   1.133691   2.169268   3.418444   2.793085
    27  H    2.891715   3.053203   2.216877   1.078691   3.267754
    28  H    4.348966   2.875491   2.160968   3.193661   1.015589
    29  H    5.816731   4.698906   3.310797   3.277644   2.169305
    30  H    6.616466   7.636785   7.164264   6.042022   8.131508
    31  H    7.686017   8.768337   8.375627   7.353123   9.300268
    32  H    6.252097   7.206250   6.753275   5.780889   7.623279
    33  H    8.757823   9.547370   8.789098   7.542532   9.478477
    34  H    8.513119   9.238293   8.491477   7.367775   9.083435
    35  H    5.271063   5.814600   4.960976   3.721459   5.681269
    36  H    9.449401   9.793976   8.679296   7.404909   8.947130
    37  H    8.852139   8.801067   7.457925   6.228780   7.408635
    38  H    9.104381   8.851189   7.782508   7.236436   7.391076
    39  H    8.259408   7.814398   6.843966   6.595035   6.306752
    40  H   10.014359   9.577052   8.571649   8.261975   7.971533
    41  H    9.664133   8.909577   7.715169   7.463169   6.807552
    42  H   10.366975   9.802010   8.529675   8.007977   7.793760
    43  H    6.751157   6.468975   5.267007   4.563072   5.003402
    44  H    9.756843   8.937911   7.504580   6.984059   6.565278
    45  H    8.398358   7.643718   6.136412   5.394458   5.398490
    46  O    5.480667   5.488057   4.336569   3.011590   4.803226
    47  H    5.250843   5.161542   4.087581   2.912213   4.585895
    48  H    6.055641   6.252332   5.196817   3.852322   5.750307
    49  Co   5.822516   5.542034   4.142516   2.935572   4.154134
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349267   0.000000
     8  C    7.941419   6.739870   0.000000
     9  C    8.003138   6.808884   1.543434   0.000000
    10  C    6.785484   5.597819   2.535619   1.505519   0.000000
    11  C    5.475747   4.248919   3.031588   2.631847   1.385508
    12  N    7.007865   5.909469   3.877506   2.573344   1.406174
    13  C    5.966868   4.937607   4.770731   3.709619   2.265883
    14  N    4.868511   3.731982   4.412511   3.763741   2.282507
    15  C    6.307781   6.399270   8.270312   7.664262   6.784175
    16  C    5.877248   6.070737   8.848645   8.131941   7.031206
    17  C    4.679737   4.751927   8.051178   7.361491   6.106502
    18  C    3.892012   3.673720   6.801302   6.232580   4.963880
    19  N    4.605407   4.750660   8.751142   8.008752   6.625829
    20  C    3.807925   3.744346   8.105387   7.437436   5.979670
    21  N    3.270865   2.889576   6.862536   6.308947   4.890155
    22  H    5.729814   5.477075   7.700258   8.766349   8.397655
    23  H    4.970315   4.385877   6.658998   7.622789   7.140525
    24  H    4.814279   4.356051   6.191121   7.157416   6.758414
    25  H    4.183980   4.332984   8.817283   9.562492   8.808437
    26  H    4.054992   4.366972   8.531861   9.265530   8.574912
    27  H    3.249506   2.196411   5.541031   6.055003   5.194264
    28  H    2.118371   3.186545   9.262146   9.573470   8.514821
    29  H    1.081730   2.173627   8.643960   8.546501   7.246979
    30  H    7.775447   6.509645   1.098061   2.198337   2.835000
    31  H    8.970189   7.787941   1.094277   2.172057   3.472047
    32  H    7.324666   6.209837   1.097779   2.199099   2.813843
    33  H    8.809480   7.569189   2.174758   1.100592   2.141701
    34  H    8.452114   7.348455   2.173536   1.100635   2.136580
    35  H    5.145841   3.893630   2.887033   3.053652   2.219719
    36  H    7.951733   6.888094   4.351127   2.869068   2.158574
    37  H    6.207397   5.319338   5.827006   4.687464   3.300975
    38  H    6.595641   6.460259   7.446909   6.754585   5.960021
    39  H    5.716132   5.886538   8.067283   7.660432   6.811320
    40  H    7.280894   7.447755   9.116138   8.497490   7.710126
    41  H    5.945007   6.373162   9.771713   9.132181   8.009424
    42  H    6.767154   6.879866   9.252359   8.377001   7.287959
    43  H    4.124939   3.767685   6.050406   5.600072   4.482763
    44  H    5.345377   5.616240   9.718278   8.918309   7.534382
    45  H    4.042848   3.992097   8.665016   7.995212   6.500472
    46  O    4.048241   2.783610   5.576526   5.527117   4.333414
    47  H    3.980280   2.852509   6.323733   6.405248   5.274682
    48  H    5.006984   3.719784   5.144817   5.035370   3.925873
    49  Co   3.054738   1.968921   5.823637   5.513582   4.117827
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211216   0.000000
    13  C    2.218026   1.366726   0.000000
    14  N    1.411697   2.212042   1.346338   0.000000
    15  C    6.485847   6.461073   5.974081   5.975554   0.000000
    16  C    6.621582   6.500135   5.742772   5.803438   1.544031
    17  C    5.524467   5.588413   4.633536   4.557818   2.547115
    18  C    4.242147   4.659443   3.721135   3.375625   3.072347
    19  N    5.963771   5.969149   4.807642   4.768197   3.876998
    20  C    5.161212   5.406627   4.117633   3.881242   4.786180
    21  N    3.975407   4.545434   3.348014   2.833826   4.441426
    22  H    7.265391   9.458805   9.130151   7.814834   9.967629
    23  H    5.954024   8.160968   7.792100   6.463750   9.588902
    24  H    5.657100   7.810799   7.533286   6.256517   8.371614
    25  H    7.483404   9.582857   8.907955   7.576539   9.638905
    26  H    7.321731   9.363084   8.759289   7.475232   8.504144
    27  H    3.855458   5.975617   5.404166   4.058371   7.686202
    28  H    7.194514   8.909222   7.970163   6.814070   7.397087
    29  H    6.010471   7.274947   6.130828   5.199766   5.977647
    30  H    3.037442   4.174956   4.908458   4.399427   8.895833
    31  H    4.112862   4.718325   5.737009   5.477663   9.015425
    32  H    2.969148   4.171253   4.881425   4.341126   7.614533
    33  H    3.339947   2.861433   4.090866   4.334764   8.560771
    34  H    3.306658   2.876586   4.085062   4.306225   7.261827
    35  H    1.078417   3.267992   3.242747   2.188790   6.836782
    36  H    3.194943   1.015836   2.120692   3.186431   6.820936
    37  H    3.268317   2.167023   1.078905   2.168208   5.936157
    38  H    5.837330   5.621461   5.306895   5.436461   1.098238
    39  H    6.357799   6.698229   6.199654   5.963803   1.098009
    40  H    7.500235   7.362628   6.952902   7.028577   1.094560
    41  H    7.494092   7.519644   6.688026   6.645562   2.173571
    42  H    7.041661   6.571820   5.860517   6.160856   2.173131
    43  H    3.802496   4.421566   3.742624   3.284402   2.950385
    44  H    6.925003   6.781011   5.619678   5.690270   4.333950
    45  H    5.648706   5.883541   4.530675   4.303623   5.839434
    46  O    3.118047   4.655347   3.847724   2.726726   7.908642
    47  H    4.045469   5.629580   4.803431   3.690445   8.585755
    48  H    2.909070   4.263783   3.642359   2.702148   8.376381
    49  Co   2.899777   4.146649   3.050496   1.951218   6.013455
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506565   0.000000
    18  C    2.647226   1.388856   0.000000
    19  N    2.557890   1.403298   2.212507   0.000000
    20  C    3.701354   2.263271   2.217812   1.366069   0.000000
    21  N    3.764012   2.278094   1.404827   2.211425   1.349364
    22  H   10.326835   9.422609   8.258443   9.878279   9.110336
    23  H    9.789311   8.700226   7.449061   9.015510   8.077477
    24  H    8.801066   7.918417   6.698372   8.491760   7.779911
    25  H    9.636943   8.604019   7.607318   8.750656   7.916364
    26  H    8.706097   7.888628   6.952362   8.282426   7.683658
    27  H    7.694259   6.466150   5.178795   6.690469   5.678169
    28  H    7.145691   6.229673   5.592932   6.284270   5.727256
    29  H    5.330086   4.161135   3.671522   3.894869   3.229267
    30  H    9.345918   8.406811   7.101143   8.971145   8.177215
    31  H    9.698546   8.992570   7.775748   9.750382   9.155132
    32  H    8.288494   7.548631   6.280103   8.349771   7.769131
    33  H    8.944245   8.142126   7.057949   8.682384   8.061824
    34  H    7.873901   7.293763   6.272898   8.077538   7.684686
    35  H    7.060942   5.961550   4.599107   6.443524   5.597012
    36  H    6.875218   6.103021   5.334430   6.482449   6.045207
    37  H    5.467368   4.364161   3.733288   4.315100   3.700736
    38  H    2.199134   2.842473   3.055000   4.184891   4.927245
    39  H    2.199852   2.831660   3.037991   4.175292   4.912143
    40  H    2.173188   3.481121   4.152606   4.709041   5.744312
    41  H    1.101220   2.138651   3.336875   2.845111   4.069665
    42  H    1.101141   2.137960   3.333021   2.846635   4.070934
    43  H    3.082571   2.224996   1.077025   3.268863   3.240542
    44  H    2.842364   2.154300   3.195299   1.014972   2.120061
    45  H    4.675456   3.298048   3.267946   2.166112   1.078893
    46  O    7.562959   6.128818   4.946958   5.966610   4.703500
    47  H    8.186814   6.733234   5.599749   6.473239   5.169972
    48  H    8.075544   6.666912   5.479778   6.528910   5.288014
    49  Co   5.594871   4.157825   2.995035   4.086518   2.928665
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.056236   0.000000
    23  H    7.020218   1.804612   0.000000
    24  H    6.617530   1.801339   1.845020   0.000000
    25  H    7.145150   2.544001   2.591013   3.190618   0.000000
    26  H    6.825039   2.510990   3.186987   2.631012   1.817836
    27  H    4.594356   3.974018   2.532112   2.835548   3.677603
    28  H    5.263590   5.019803   4.882444   4.639570   3.133525
    29  H    3.052733   6.757307   6.049629   5.841291   5.103247
    30  H    6.954378   7.319572   6.120684   5.948482   8.386401
    31  H    7.912717   8.287739   7.364757   6.852219   9.621903
    32  H    6.467070   6.941473   6.062484   5.356019   8.125353
    33  H    7.019595   9.569028   8.329635   8.032514  10.345258
    34  H    6.575602   9.308482   8.310739   7.632342  10.165092
    35  H    4.332693   6.234731   4.939135   4.648863   6.619299
    36  H    5.311055  10.429690   9.146344   8.767272  10.596495
    37  H    3.279123   9.927139   8.586052   8.360584   9.487839
    38  H    4.415975   9.975429   9.495415   8.290603   9.836719
    39  H    4.397922   9.060924   8.813859   7.513200   8.782104
    40  H    5.503226  10.816689  10.543511   9.244714  10.532174
    41  H    4.315334  10.547284  10.121836   9.130283   9.689796
    42  H    4.313524  11.313737  10.692313   9.752632  10.624850
    43  H    2.179095   7.727495   7.008752   6.073741   7.395276
    44  H    3.185909  10.769005   9.929315   9.431417   9.518803
    45  H    2.173006   9.463061   8.326664   8.254656   8.071378
    46  O    3.884024   6.531422   4.889801   5.436481   5.876418
    47  H    4.472782   6.260130   4.579935   5.410023   5.373119
    48  H    4.472713   7.069708   5.369803   5.956481   6.645355
    49  Co   1.929750   6.922505   5.601029   5.563393   6.142206
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.946578   0.000000
    28  H    2.765804   4.225942   0.000000
    29  H    4.910237   4.265824   2.559954   0.000000
    30  H    8.319271   5.106926   9.087044   8.540412   0.000000
    31  H    9.294610   6.496167  10.206476   9.688252   1.765714
    32  H    7.675585   5.019510   8.506982   8.050152   1.788298
    33  H   10.175860   6.784758  10.448392   9.337990   2.530297
    34  H    9.690447   6.748201   9.986096   8.930865   3.095929
    35  H    6.473996   3.031100   6.658619   5.843947   2.726729
    36  H   10.348564   6.988796   9.869296   8.158466   4.742468
    37  H    9.361542   6.119235   8.276699   6.191329   5.966267
    38  H    8.757674   7.537833   7.850645   6.385866   8.135982
    39  H    7.548864   7.086135   6.593053   5.481949   8.653825
    40  H    9.304672   8.724581   8.226266   6.907029   9.804747
    41  H    8.718834   8.131843   6.979163   5.274050  10.232716
    42  H    9.754713   8.501809   8.148488   6.181554   9.782795
    43  H    6.595950   4.876110   5.660099   4.146192   6.437930
    44  H    9.068089   7.625972   6.907003   4.511323   9.943713
    45  H    8.063415   5.942347   5.963444   3.422082   8.622783
    46  O    6.396359   2.641444   5.791866   4.654526   5.041429
    47  H    6.144816   2.621198   5.528750   4.636354   5.698693
    48  H    7.185363   3.294858   6.746510   5.592647   4.527675
    49  Co   6.178427   3.073204   5.092247   3.391502   5.650330
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767198   0.000000
    33  H    2.498529   3.097930   0.000000
    34  H    2.483892   2.544498   1.763227   0.000000
    35  H    3.965974   2.601235   3.832219   3.771502   0.000000
    36  H    5.028009   4.763787   2.898964   2.944974   4.227174
    37  H    6.768204   5.943806   4.974473   4.972932   4.255238
    38  H    8.149790   6.855793   7.625256   6.281648   6.273653
    39  H    8.818313   7.303058   8.631379   7.319381   6.537136
    40  H    9.793998   8.449374   9.384111   7.997587   7.855436
    41  H   10.635654   9.158008   9.967372   8.902300   7.850771
    42  H   10.075791   8.790006   9.101805   8.063889   7.613418
    43  H    6.978783   5.432140   6.519442   5.571677   4.053652
    44  H   10.709902   9.338663   9.552471   8.958945   7.436966
    45  H    9.735136   8.409596   8.526106   8.345020   6.078686
    46  O    6.630999   5.497164   5.953417   6.368017   2.958686
    47  H    7.348737   6.217447   6.811254   7.274108   3.748275
    48  H    6.164072   5.252337   5.311820   5.960297   2.877917
    49  Co   6.916053   5.530239   6.149980   6.073292   3.025110
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560624   0.000000
    38  H    5.908611   5.339925   0.000000
    39  H    7.184300   6.305066   1.785335   0.000000
    40  H    7.634143   6.876071   1.768118   1.768504   0.000000
    41  H    7.933790   6.388541   3.096622   2.544447   2.484986
    42  H    6.797868   5.432132   2.532593   3.097188   2.494218
    43  H    5.128514   4.024249   2.738984   2.718335   4.033490
    44  H    7.212064   4.999329   4.747628   4.742730   4.997797
    45  H    6.510287   4.017054   5.986519   5.970869   6.770206
    46  O    5.599984   4.365244   7.625325   7.650697   9.002871
    47  H    6.566081   5.254410   8.387619   8.263583   9.678124
    48  H    5.149803   4.225329   7.979874   8.190390   9.463143
    49  Co   5.089355   3.397060   5.817338   5.805674   7.106523
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.762703   0.000000
    43  H    3.831451   3.827120   0.000000
    44  H    2.883580   2.885896   4.227453   0.000000
    45  H    4.948564   4.951556   4.252523   2.560104   0.000000
    46  O    8.144641   8.098613   5.010218   6.820975   4.657203
    47  H    8.675012   8.769510   5.710744   7.280040   4.993779
    48  H    8.743912   8.526806   5.490498   7.375916   5.232367
    49  Co   6.171706   6.160799   3.206586   5.003532   3.195082
                   46         47         48         49
    46  O    0.000000
    47  H    0.979134   0.000000
    48  H    0.977861   1.634191   0.000000
    49  Co   1.975817   2.634509   2.632986   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.014603    1.343409    1.674431
      2          6           0       -5.128350   -0.149809    1.189544
      3          6           0       -3.886704   -0.576451    0.445492
      4          6           0       -2.849067    0.163782   -0.094721
      5          7           0       -3.528573   -1.918846    0.201984
      6          6           0       -2.326328   -1.969420   -0.444611
      7          7           0       -1.875048   -0.712787   -0.638877
      8          6           0        1.003313    4.911040    1.709199
      9          6           0        2.312903    4.366179    1.100685
     10          6           0        2.092388    3.130348    0.269612
     11          6           0        0.944111    2.398379    0.014043
     12          7           0        3.111364    2.451116   -0.421515
     13          6           0        2.585961    1.361742   -1.058034
     14          7           0        1.264066    1.298218   -0.810677
     15          6           0        2.871288   -3.047420    2.962852
     16          6           0        2.903315   -3.730221    1.578371
     17          6           0        2.141293   -2.970666    0.523792
     18          6           0        1.427611   -1.779926    0.565234
     19          7           0        2.033914   -3.407418   -0.805479
     20          6           0        1.284816   -2.517317   -1.521523
     21          7           0        0.901357   -1.510465   -0.709124
     22          1           0       -5.922959    1.589251    2.244418
     23          1           0       -4.948089    2.064916    0.802200
     24          1           0       -4.127057    1.506747    2.357337
     25          1           0       -6.028638   -0.272287    0.513681
     26          1           0       -5.292275   -0.835497    2.077359
     27          1           0       -2.730293    1.235914   -0.095424
     28          1           0       -4.083372   -2.728377    0.463288
     29          1           0       -1.824902   -2.883843   -0.731916
     30          1           0        0.294716    5.220787    0.929658
     31          1           0        1.219620    5.792145    2.321006
     32          1           0        0.520012    4.169769    2.358858
     33          1           0        2.784209    5.145937    0.483311
     34          1           0        3.024104    4.135830    1.908479
     35          1           0       -0.052398    2.570948    0.388441
     36          1           0        4.087438    2.730964   -0.451298
     37          1           0        3.159600    0.670569   -1.655741
     38          1           0        3.337897   -2.053668    2.933545
     39          1           0        1.845134   -2.944755    3.339803
     40          1           0        3.429074   -3.651308    3.685524
     41          1           0        2.488899   -4.746975    1.662967
     42          1           0        3.948991   -3.848067    1.254045
     43          1           0        1.262889   -1.126142    1.405124
     44          1           0        2.449780   -4.255004   -1.178066
     45          1           0        1.050395   -2.623898   -2.569234
     46          8           0       -1.099115    1.487047   -2.157804
     47          1           0       -1.963577    1.357674   -2.599021
     48          1           0       -0.655793    2.320046   -2.414302
     49         27           0       -0.148212    0.020790   -1.235999
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1992034      0.1796032      0.1207463
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2193.7932883158 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13264 LenP2D=   52373.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.53D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Lowest energy guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999870   -0.000767   -0.000608    0.016084 Ang=  -1.85 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999224    0.007874   -0.004941   -0.038264 Ang=   4.51 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8917 S= 0.5685
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.92D-05 Max=1.24D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.13D-05 Max=6.01D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.26D-05 Max=4.94D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.67D-06 Max=3.75D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.51D-06 Max=6.89D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=8.18D-06 Max=7.38D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=8.48D-06 Max=5.73D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.92D-06 Max=3.60D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.39D-06 Max=3.72D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.70D-06 Max=1.95D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.85D-06 Max=1.92D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.83D-06 Max=1.45D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.61D-06 Max=1.46D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.88D-06 Max=1.22D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.28D-06 Max=9.83D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.87D-07 Max=4.84D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.54D-07 Max=2.30D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.64D-07 Max=1.66D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.30D-07 Max=1.37D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.43D-07 Max=1.50D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.11D-07 Max=7.54D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.23D-07 Max=4.15D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.47D-08 Max=2.20D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.27D-08 Max=2.57D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.92D-08 Max=2.17D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.72D-08 Max=1.28D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.35D-08 Max=9.18D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=7.96D-09 Max=3.81D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=6.29D-09 Max=1.98D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.13D-09 Max=1.08D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -8.02D-03 DF= -3.81D-09 DXR=  8.08D-03 DFR=  6.57D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=9.15D-07 Max=1.05D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.39D-07 Max=3.25D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=6.20D-07 Max=3.50D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.24D-07 Max=2.53D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.09D-07 Max=2.81D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.47D-07 Max=1.67D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.41D-07 Max=2.55D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.93D-07 Max=2.42D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.21D-07 Max=1.22D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.34D-07 Max=3.56D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.23D-07 Max=4.88D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=8.29D-08 Max=3.11D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=8.51D-08 Max=3.08D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=5.96D-08 Max=2.00D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=4.46D-08 Max=1.99D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=3.58D-08 Max=1.90D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.67D-08 Max=1.65D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.22D-08 Max=1.61D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.85D-08 Max=1.04D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.21D-08 Max=6.04D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=6.39D-09 Max=2.05D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=4.57D-09 Max=1.44D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.07D-09 Max=9.58D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.92D-09 Max=8.57D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=8.26D-10 Max=5.11D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=6.63D-10 Max=3.54D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=4.79D-10 Max=2.13D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=2.44D-10 Max=7.92D-09 NDo=     1
 Linear equations converged to 9.061D-10 9.061D-09 after    27 iterations.
 SCF Done:  E(UB3LYP) =  -1135.53662546     a.u. after    7 cycles
            Convg  =    0.6287D-06                    70 Fock formations.
              S**2 =  0.8863                  -V/T =  2.0598
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8863 S= 0.5660
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8863,   after     0.7505
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13264 LenP2D=   52373.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.003609141   -0.007402921    0.004744164
      3        6           0.004504208   -0.001468282   -0.000146378
      4        6           0.003104687   -0.000620285   -0.001174616
      5        7          -0.001615837    0.000519204   -0.000519173
      6        6          -0.001066633    0.000899558    0.002384119
      7        7          -0.002146560   -0.002760823   -0.001960090
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000827389    0.000377699   -0.000607720
     10        6           0.000763776   -0.000264669   -0.000351240
     11        6           0.001160111    0.001032588   -0.000451633
     12        7          -0.001469933   -0.000128525    0.000444137
     13        6           0.000464483   -0.000949926    0.000450604
     14        7           0.000182093    0.000869955   -0.002295068
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000322420   -0.000123234   -0.000077755
     17        6          -0.000877568    0.000646765    0.000847776
     18        6           0.000706647   -0.000365293   -0.000159123
     19        7           0.000107397   -0.000291564   -0.000088020
     20        6          -0.000199031   -0.000010868    0.000230635
     21        7           0.000120708   -0.001171787   -0.001164948
     22        1           0.000545619    0.003642496   -0.002462851
     23        1           0.013157231   -0.010239346    0.014188370
     24        1          -0.009742796   -0.014980298   -0.011332469
     25        1           0.009721562    0.012985894    0.010823840
     26        1          -0.011238077    0.010572353   -0.013603725
     27        1           0.001704851   -0.001000681   -0.000478881
     28        1          -0.000552708    0.000284101    0.000159965
     29        1          -0.002930562    0.000826460    0.001164531
     30        1           0.000720839   -0.000199580    0.000257186
     31        1          -0.000002150    0.000009692    0.000183115
     32        1          -0.000150932    0.000403515   -0.000298958
     33        1           0.000291106   -0.000580290    0.000381166
     34        1          -0.000532140   -0.000008642   -0.000366006
     35        1           0.000252613    0.000522159   -0.000813143
     36        1          -0.000598665   -0.000600271    0.000178674
     37        1          -0.000544307   -0.000130434    0.000566164
     38        1           0.000147959   -0.000811724   -0.000100414
     39        1           0.000400414    0.000406733   -0.000459736
     40        1          -0.000098432   -0.000011596   -0.000038301
     41        1          -0.000455224    0.000823453    0.000014649
     42        1          -0.000493837   -0.000590941    0.000386721
     43        1          -0.000020131    0.000149187   -0.000228748
     44        1          -0.000039343    0.000088323    0.000053841
     45        1           0.000012704    0.000154904   -0.000034699
     46        8          -0.001611095   -0.000998275   -0.001803501
     47        1           0.001014395    0.001991103    0.001061622
     48        1           0.000421365   -0.001236783    0.000368127
     49       27          -0.000456969    0.002583280    0.005752961
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014980298 RMS     0.003687041

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.021886983 RMS     0.002830754
 Search for a local minimum.
 Step number  36 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   31   32   34   36   33
 ITU=  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.97875.
 Iteration  1 RMS(Cart)=  0.04003437 RMS(Int)=  0.00074577
 Iteration  2 RMS(Cart)=  0.00145436 RMS(Int)=  0.00000604
 Iteration  3 RMS(Cart)=  0.00000262 RMS(Int)=  0.00000591
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000591
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39519  -0.00079   0.00002   0.00000   0.00000  -6.39519
    Y1       -5.00421  -0.00747   0.00002   0.00000   0.00000  -5.00421
    Z1        5.81251   0.00406   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00098   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95290   0.00058  -0.00001   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00046   0.00000   0.00000   0.00000   5.10348
   X15        9.87683   0.00001  -0.00002   0.00000   0.00000   9.87683
   Y15        0.52823  -0.00027  -0.00001   0.00000   0.00000   0.52823
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.97459  -0.01411  -0.05125   0.00000  -0.05125   2.92334
    R2        2.07907  -0.00362  -0.01065   0.00000  -0.01067   2.06840
    R3        2.14280  -0.02189  -0.06775   0.00000  -0.06775   2.07505
    R4        2.13863  -0.02107  -0.06426   0.00000  -0.06423   2.07440
    R5        2.85175  -0.00172  -0.00776   0.00000  -0.00776   2.84399
    R6        2.13991  -0.01939  -0.06171   0.00000  -0.06171   2.07820
    R7        2.14237  -0.02055  -0.06390   0.00000  -0.06390   2.07846
    R8        2.61607  -0.00158  -0.00015   0.00000  -0.00015   2.61593
    R9        2.66550  -0.00424  -0.01113   0.00000  -0.01113   2.65438
   R10        2.68128  -0.00518  -0.01153   0.00000  -0.01152   2.66975
   R11        2.03843  -0.00192  -0.00453   0.00000  -0.00453   2.03390
   R12        2.58142  -0.00191  -0.00369   0.00000  -0.00370   2.57773
   R13        1.91919  -0.00039  -0.00075   0.00000  -0.00075   1.91843
   R14        2.54974  -0.00232  -0.00290   0.00000  -0.00290   2.54685
   R15        2.04417  -0.00324  -0.00822   0.00000  -0.00822   2.03596
   R16        3.72072   0.00013  -0.00337   0.00000  -0.00336   3.71736
   R17        2.91667   0.00079   0.00069   0.00000   0.00068   2.91735
   R18        2.07503  -0.00064  -0.00018   0.00000  -0.00017   2.07486
   R19        2.06788   0.00012   0.00003   0.00000   0.00002   2.06790
   R20        2.07450  -0.00052  -0.00012   0.00000  -0.00011   2.07440
   R21        2.84502  -0.00045   0.00004   0.00000   0.00004   2.84506
   R22        2.07982  -0.00075  -0.00015   0.00000  -0.00015   2.07967
   R23        2.07990  -0.00061  -0.00022   0.00000  -0.00022   2.07968
   R24        2.61823  -0.00181  -0.00115   0.00000  -0.00115   2.61708
   R25        2.65728  -0.00163  -0.00289   0.00000  -0.00289   2.65439
   R26        2.66772  -0.00135  -0.00117   0.00000  -0.00117   2.66655
   R27        2.03791  -0.00087  -0.00227   0.00000  -0.00227   2.03565
   R28        2.58274   0.00034   0.00002   0.00000   0.00001   2.58275
   R29        1.91965  -0.00081  -0.00156   0.00000  -0.00156   1.91809
   R30        2.54421  -0.00139  -0.00256   0.00000  -0.00256   2.54165
   R31        2.03883  -0.00078  -0.00178   0.00000  -0.00178   2.03705
   R32        3.68727  -0.00066   0.00151   0.00000   0.00152   3.68878
   R33        2.91780  -0.00069  -0.00221   0.00000  -0.00222   2.91558
   R34        2.07537  -0.00081  -0.00230   0.00000  -0.00230   2.07307
   R35        2.07494  -0.00072  -0.00208   0.00000  -0.00206   2.07288
   R36        2.06842  -0.00010  -0.00017   0.00000  -0.00019   2.06823
   R37        2.84700  -0.00032  -0.00046   0.00000  -0.00046   2.84654
   R38        2.08101  -0.00094  -0.00266   0.00000  -0.00266   2.07835
   R39        2.08086  -0.00086  -0.00253   0.00000  -0.00253   2.07833
   R40        2.62456  -0.00102  -0.00081   0.00000  -0.00081   2.62375
   R41        2.65185   0.00019   0.00025   0.00000   0.00025   2.65210
   R42        2.65474  -0.00007   0.00000   0.00000   0.00000   2.65474
   R43        2.03528  -0.00015  -0.00027   0.00000  -0.00027   2.03501
   R44        2.58150  -0.00006  -0.00045   0.00000  -0.00045   2.58105
   R45        1.91802  -0.00008  -0.00020   0.00000  -0.00020   1.91782
   R46        2.54993  -0.00045  -0.00013   0.00000  -0.00013   2.54980
   R47        2.03881  -0.00001  -0.00011   0.00000  -0.00011   2.03870
   R48        3.64670  -0.00032   0.00093   0.00000   0.00093   3.64763
   R49        1.85030  -0.00242  -0.00340   0.00000  -0.00340   1.84689
   R50        1.84789  -0.00135  -0.00174   0.00000  -0.00174   1.84615
   R51        3.73375   0.00024  -0.00055   0.00000  -0.00055   3.73320
    A1        1.88799   0.00433   0.02696   0.00000   0.02697   1.91496
    A2        1.95076  -0.00095  -0.00582   0.00000  -0.00582   1.94494
    A3        1.96001  -0.00320  -0.01349   0.00000  -0.01350   1.94651
    A4        1.88049  -0.00134  -0.00812   0.00000  -0.00810   1.87238
    A5        1.87824   0.00005   0.00210   0.00000   0.00210   1.88034
    A6        1.90321   0.00123  -0.00110   0.00000  -0.00111   1.90210
    A7        1.93973   0.00519   0.02243   0.00000   0.02244   1.96217
    A8        1.92187  -0.00299  -0.01294   0.00000  -0.01295   1.90892
    A9        1.92087  -0.00189  -0.00921   0.00000  -0.00921   1.91166
   A10        1.90634  -0.00006   0.00271   0.00000   0.00270   1.90905
   A11        1.91144  -0.00120  -0.00143   0.00000  -0.00143   1.91000
   A12        1.86192   0.00075  -0.00273   0.00000  -0.00272   1.85919
   A13        2.28887   0.00002   0.00162   0.00000   0.00162   2.29050
   A14        2.16891  -0.00035  -0.00318   0.00000  -0.00318   2.16573
   A15        1.82472   0.00034   0.00157   0.00000   0.00157   1.82630
   A16        1.91119   0.00080   0.00106   0.00000   0.00106   1.91225
   A17        2.23222   0.00025   0.00222   0.00000   0.00222   2.23444
   A18        2.13910  -0.00104  -0.00330   0.00000  -0.00330   2.13579
   A19        1.91815  -0.00137  -0.00322   0.00000  -0.00322   1.91493
   A20        2.18399   0.00020  -0.00053   0.00000  -0.00053   2.18346
   A21        2.18103   0.00117   0.00375   0.00000   0.00375   2.18478
   A22        1.90502   0.00133   0.00355   0.00000   0.00355   1.90857
   A23        2.17120  -0.00045  -0.00154   0.00000  -0.00154   2.16966
   A24        2.20684  -0.00088  -0.00200   0.00000  -0.00200   2.20484
   A25        1.86561  -0.00110  -0.00295   0.00000  -0.00296   1.86265
   A26        2.08083  -0.00059   0.00782   0.00000   0.00782   2.08865
   A27        2.32403   0.00166  -0.00504   0.00000  -0.00504   2.31899
   A28        1.94683  -0.00010   0.00004   0.00000   0.00004   1.94686
   A29        1.91448   0.00019  -0.00010   0.00000  -0.00009   1.91438
   A30        1.94819  -0.00012  -0.00023   0.00000  -0.00023   1.94796
   A31        1.87271   0.00016   0.00032   0.00000   0.00033   1.87303
   A32        1.90340  -0.00006  -0.00037   0.00000  -0.00038   1.90302
   A33        1.87534  -0.00005   0.00037   0.00000   0.00037   1.87571
   A34        1.96399  -0.00044   0.00025   0.00000   0.00026   1.96425
   A35        1.91176   0.00031  -0.00008   0.00000  -0.00008   1.91168
   A36        1.91006  -0.00007  -0.00023   0.00000  -0.00023   1.90983
   A37        1.91203  -0.00001  -0.00006   0.00000  -0.00006   1.91197
   A38        1.90497   0.00035   0.00038   0.00000   0.00038   1.90536
   A39        1.85799  -0.00012  -0.00030   0.00000  -0.00030   1.85769
   A40        2.28747  -0.00053   0.00105   0.00000   0.00105   2.28853
   A41        2.16721   0.00097   0.00001   0.00000   0.00001   2.16722
   A42        1.82835  -0.00044  -0.00107   0.00000  -0.00107   1.82728
   A43        1.90884   0.00093   0.00133   0.00000   0.00133   1.91017
   A44        2.23604  -0.00035  -0.00035   0.00000  -0.00035   2.23569
   A45        2.13762  -0.00057  -0.00103   0.00000  -0.00103   2.13660
   A46        1.91277   0.00020   0.00052   0.00000   0.00052   1.91329
   A47        2.18661  -0.00034  -0.00114   0.00000  -0.00114   2.18546
   A48        2.18377   0.00014   0.00062   0.00000   0.00062   2.18439
   A49        1.90656  -0.00040   0.00027   0.00000   0.00027   1.90682
   A50        2.17031   0.00037   0.00063   0.00000   0.00063   2.17093
   A51        2.20631   0.00004  -0.00089   0.00000  -0.00089   2.20541
   A52        1.86826  -0.00029  -0.00105   0.00000  -0.00105   1.86721
   A53        2.06406  -0.00106   0.00345   0.00000   0.00345   2.06751
   A54        2.34829   0.00135  -0.00203   0.00000  -0.00204   2.34625
   A55        1.94702  -0.00007  -0.00033   0.00000  -0.00033   1.94668
   A56        1.94826  -0.00018  -0.00065   0.00000  -0.00065   1.94761
   A57        1.91502   0.00009   0.00086   0.00000   0.00087   1.91589
   A58        1.89824   0.00004  -0.00016   0.00000  -0.00018   1.89806
   A59        1.87584   0.00008   0.00023   0.00000   0.00024   1.87607
   A60        1.87672   0.00006   0.00010   0.00000   0.00010   1.87682
   A61        1.97601   0.00045   0.00076   0.00000   0.00077   1.97678
   A62        1.90881  -0.00011  -0.00062   0.00000  -0.00062   1.90819
   A63        1.90829  -0.00013  -0.00022   0.00000  -0.00023   1.90806
   A64        1.90596  -0.00014  -0.00027   0.00000  -0.00027   1.90569
   A65        1.90510  -0.00014   0.00045   0.00000   0.00045   1.90554
   A66        1.85582   0.00005  -0.00016   0.00000  -0.00016   1.85567
   A67        2.30672   0.00055   0.00035   0.00000   0.00035   2.30707
   A68        2.14701  -0.00055  -0.00032   0.00000  -0.00032   2.14669
   A69        1.82945  -0.00001  -0.00003   0.00000  -0.00003   1.82942
   A70        1.90697   0.00008   0.00012   0.00000   0.00012   1.90709
   A71        2.24247   0.00007   0.00025   0.00000   0.00025   2.24272
   A72        2.13374  -0.00015  -0.00037   0.00000  -0.00037   2.13337
   A73        1.91312  -0.00001  -0.00001   0.00000  -0.00001   1.91311
   A74        2.18496  -0.00003  -0.00007   0.00000  -0.00007   2.18489
   A75        2.18510   0.00003   0.00008   0.00000   0.00008   2.18518
   A76        1.90333  -0.00025  -0.00002   0.00000  -0.00002   1.90331
   A77        2.16977   0.00014   0.00000   0.00000   0.00000   2.16977
   A78        2.21009   0.00012   0.00002   0.00000   0.00002   2.21010
   A79        1.87189   0.00018  -0.00006   0.00000  -0.00006   1.87183
   A80        2.21882  -0.00065  -0.00050   0.00000  -0.00050   2.21832
   A81        2.19231   0.00047   0.00050   0.00000   0.00050   2.19281
   A82        1.97645  -0.00025  -0.00111   0.00000  -0.00111   1.97534
   A83        2.13777   0.00044   0.00466   0.00000   0.00466   2.14244
   A84        2.13691  -0.00011  -0.00154   0.00000  -0.00154   2.13536
   A85        2.51942   0.00228  -0.01865   0.00000  -0.01865   2.50077
   A86        1.66953  -0.00054   0.00046   0.00000   0.00046   1.66999
   A87        1.56668   0.00044   0.00517   0.00000   0.00517   1.57185
   A88        1.63716   0.00026   0.00337   0.00000   0.00337   1.64053
   A89        1.53498  -0.00040  -0.00059   0.00000  -0.00059   1.53439
   A90        2.93142  -0.00036  -0.00769   0.00000  -0.00769   2.92373
    D1       -3.10085   0.00005  -0.00440   0.00000  -0.00439  -3.10524
    D2        1.06752  -0.00131  -0.01384   0.00000  -0.01383   1.05369
    D3       -0.98029   0.00070   0.00243   0.00000   0.00244  -0.97785
    D4        1.11486  -0.00048  -0.00803   0.00000  -0.00806   1.10681
    D5       -0.99995  -0.00184  -0.01747   0.00000  -0.01749  -1.01744
    D6       -3.04776   0.00017  -0.00121   0.00000  -0.00122  -3.04898
    D7       -1.03065   0.00099   0.00742   0.00000   0.00743  -1.02322
    D8        3.13773  -0.00037  -0.00201   0.00000  -0.00201   3.13572
    D9        1.08991   0.00164   0.01425   0.00000   0.01427   1.10418
   D10       -0.26184   0.00022  -0.08260   0.00000  -0.08259  -0.34443
   D11        2.83384   0.00068  -0.08211   0.00000  -0.08211   2.75173
   D12        1.86205  -0.00019  -0.08231   0.00000  -0.08231   1.77974
   D13       -1.32545   0.00026  -0.08183   0.00000  -0.08183  -1.40728
   D14       -2.38791   0.00000  -0.08486   0.00000  -0.08486  -2.47277
   D15        0.70777   0.00046  -0.08438   0.00000  -0.08438   0.62339
   D16        3.08990   0.00049   0.00100   0.00000   0.00101   3.09091
   D17       -0.01253   0.00027   0.00189   0.00000   0.00189  -0.01064
   D18       -0.01249   0.00011   0.00069   0.00000   0.00069  -0.01180
   D19       -3.11492  -0.00011   0.00157   0.00000   0.00157  -3.11335
   D20       -3.09785  -0.00023  -0.00107   0.00000  -0.00107  -3.09892
   D21        0.04919  -0.00025  -0.00039   0.00000  -0.00039   0.04881
   D22        0.00802   0.00012  -0.00065   0.00000  -0.00065   0.00737
   D23       -3.12811   0.00010   0.00003   0.00000   0.00003  -3.12809
   D24        0.01271  -0.00034  -0.00057   0.00000  -0.00057   0.01214
   D25       -2.98014  -0.00032   0.00106   0.00000   0.00106  -2.97909
   D26        3.11764  -0.00010  -0.00126   0.00000  -0.00126   3.11638
   D27        0.12478  -0.00008   0.00037   0.00000   0.00037   0.12516
   D28       -0.00032  -0.00034   0.00032   0.00000   0.00032  -0.00001
   D29        3.12518   0.00006   0.00145   0.00000   0.00145   3.12663
   D30        3.13582  -0.00033  -0.00038   0.00000  -0.00038   3.13544
   D31       -0.02185   0.00007   0.00075   0.00000   0.00075  -0.02110
   D32       -0.00741   0.00041   0.00013   0.00000   0.00013  -0.00728
   D33        2.95594   0.00004  -0.00018   0.00000  -0.00017   2.95577
   D34       -3.13251  -0.00001  -0.00104   0.00000  -0.00104  -3.13355
   D35       -0.16915  -0.00037  -0.00134   0.00000  -0.00134  -0.17049
   D36        0.70338  -0.00051   0.02734   0.00000   0.02734   0.73072
   D37        2.52939   0.00023   0.02538   0.00000   0.02538   2.55477
   D38       -0.80019  -0.00021   0.01962   0.00000   0.01962  -0.78057
   D39       -2.24258  -0.00011   0.02873   0.00000   0.02873  -2.21385
   D40       -0.41657   0.00063   0.02677   0.00000   0.02677  -0.38980
   D41        2.53703   0.00019   0.02101   0.00000   0.02101   2.55804
   D42       -1.09235   0.00030   0.00143   0.00000   0.00144  -1.09091
   D43        1.03894   0.00021   0.00147   0.00000   0.00148   1.04043
   D44        3.06975   0.00020   0.00093   0.00000   0.00094   3.07069
   D45        3.11844   0.00004   0.00107   0.00000   0.00107   3.11951
   D46       -1.03346  -0.00005   0.00112   0.00000   0.00112  -1.03234
   D47        0.99735  -0.00006   0.00058   0.00000   0.00057   0.99792
   D48        1.04190   0.00006   0.00082   0.00000   0.00081   1.04271
   D49       -3.11000  -0.00003   0.00086   0.00000   0.00086  -3.10914
   D50       -1.07919  -0.00004   0.00032   0.00000   0.00032  -1.07887
   D51       -0.04773   0.00036   0.01335   0.00000   0.01334  -0.03438
   D52        3.11504   0.00020   0.01371   0.00000   0.01371   3.12875
   D53       -2.17887   0.00027   0.01331   0.00000   0.01331  -2.16556
   D54        0.98390   0.00011   0.01368   0.00000   0.01368   0.99758
   D55        2.07626   0.00022   0.01349   0.00000   0.01349   2.08974
   D56       -1.04417   0.00007   0.01386   0.00000   0.01386  -1.03031
   D57       -3.12047   0.00000   0.00063   0.00000   0.00063  -3.11984
   D58       -0.01833   0.00023  -0.00059   0.00000  -0.00059  -0.01891
   D59        0.00301   0.00015   0.00032   0.00000   0.00032   0.00333
   D60        3.10515   0.00038  -0.00090   0.00000  -0.00090   3.10426
   D61        3.12408  -0.00022  -0.00058   0.00000  -0.00058   3.12350
   D62       -0.02679  -0.00001  -0.00047   0.00000  -0.00047  -0.02726
   D63       -0.00100  -0.00034  -0.00031   0.00000  -0.00031  -0.00132
   D64        3.13131  -0.00012  -0.00020   0.00000  -0.00020   3.13111
   D65       -0.00398   0.00009  -0.00021   0.00000  -0.00021  -0.00419
   D66        3.07159   0.00017   0.00452   0.00000   0.00452   3.07611
   D67       -3.10878  -0.00013   0.00091   0.00000   0.00091  -3.10788
   D68       -0.03321  -0.00005   0.00564   0.00000   0.00564  -0.02757
   D69       -0.00147   0.00041   0.00019   0.00000   0.00019  -0.00128
   D70       -3.13765   0.00014   0.00049   0.00000   0.00049  -3.13716
   D71       -3.13380   0.00020   0.00009   0.00000   0.00009  -3.13371
   D72        0.01321  -0.00007   0.00039   0.00000   0.00039   0.01360
   D73        0.00329  -0.00031   0.00001   0.00000   0.00001   0.00330
   D74       -3.05667  -0.00025  -0.00614   0.00000  -0.00614  -3.06281
   D75        3.13933  -0.00003  -0.00029   0.00000  -0.00029   3.13904
   D76        0.07936   0.00003  -0.00644   0.00000  -0.00644   0.07292
   D77       -0.41200   0.00014  -0.01180   0.00000  -0.01180  -0.42380
   D78       -2.24808  -0.00031  -0.00923   0.00000  -0.00923  -2.25730
   D79        1.10174   0.00007  -0.00184   0.00000  -0.00183   1.09991
   D80        2.64097   0.00012  -0.00530   0.00000  -0.00530   2.63567
   D81        0.80489  -0.00033  -0.00273   0.00000  -0.00273   0.80216
   D82       -2.12848   0.00005   0.00466   0.00000   0.00466  -2.12381
   D83       -1.07741   0.00011   0.00210   0.00000   0.00211  -1.07530
   D84        3.07620   0.00006   0.00237   0.00000   0.00238   3.07858
   D85        1.05068   0.00014   0.00303   0.00000   0.00305   1.05373
   D86        1.05035  -0.00001   0.00119   0.00000   0.00118   1.05154
   D87       -1.07922  -0.00006   0.00146   0.00000   0.00145  -1.07777
   D88       -3.10474   0.00002   0.00212   0.00000   0.00211  -3.10263
   D89        3.12900   0.00000   0.00147   0.00000   0.00146   3.13047
   D90        0.99943  -0.00005   0.00174   0.00000   0.00173   1.00116
   D91       -1.02609   0.00003   0.00240   0.00000   0.00240  -1.02370
   D92        0.00523  -0.00003  -0.01413   0.00000  -0.01414  -0.00891
   D93       -3.13902  -0.00005  -0.01236   0.00000  -0.01236   3.13181
   D94        2.13639   0.00003  -0.01460   0.00000  -0.01460   2.12179
   D95       -1.00786   0.00001  -0.01282   0.00000  -0.01282  -1.02068
   D96       -2.12465  -0.00007  -0.01469   0.00000  -0.01469  -2.13934
   D97        1.01429  -0.00008  -0.01291   0.00000  -0.01291   1.00137
   D98       -3.14131  -0.00012   0.00150   0.00000   0.00150  -3.13981
   D99       -0.00469   0.00008   0.00189   0.00000   0.00189  -0.00280
   D100       0.00258  -0.00010  -0.00004   0.00000  -0.00004   0.00254
   D101       3.13921   0.00009   0.00035   0.00000   0.00035   3.13955
   D102       3.13991   0.00013  -0.00131   0.00000  -0.00131   3.13860
   D103      -0.00221  -0.00002  -0.00178   0.00000  -0.00178  -0.00399
   D104      -0.00371   0.00012   0.00005   0.00000   0.00005  -0.00366
   D105       3.13735  -0.00003  -0.00042   0.00000  -0.00042   3.13694
   D106      -0.00056   0.00005   0.00001   0.00000   0.00002  -0.00054
   D107      -3.12377   0.00014   0.00333   0.00000   0.00333  -3.12043
   D108      -3.13755  -0.00013  -0.00034   0.00000  -0.00034  -3.13790
   D109       0.02242  -0.00004   0.00297   0.00000   0.00297   0.02539
   D110       0.00352  -0.00010  -0.00004   0.00000  -0.00004   0.00347
   D111      -3.13806  -0.00016  -0.00081   0.00000  -0.00081  -3.13887
   D112      -3.13755   0.00006   0.00042   0.00000   0.00042  -3.13712
   D113       0.00407  -0.00001  -0.00035   0.00000  -0.00035   0.00372
   D114      -0.00181   0.00003   0.00002   0.00000   0.00002  -0.00179
   D115       3.12176  -0.00008  -0.00325   0.00000  -0.00325   3.11851
   D116       3.13976   0.00010   0.00081   0.00000   0.00081   3.14057
   D117      -0.01986  -0.00001  -0.00246   0.00000  -0.00246  -0.02232
   D118      -1.47292  -0.00140   0.00103   0.00000   0.00102  -1.47190
   D119       1.06803   0.00090  -0.01731   0.00000  -0.01730   1.05073
   D120       2.77883  -0.00004  -0.01008   0.00000  -0.01008   2.76875
   D121       1.69026  -0.00128   0.00493   0.00000   0.00493   1.69519
   D122      -2.05197   0.00102  -0.01340   0.00000  -0.01340  -2.06537
   D123      -0.34117   0.00007  -0.00618   0.00000  -0.00618  -0.34735
   D124      -0.62373   0.00143  -0.01738   0.00000  -0.01737  -0.64111
   D125       3.13887  -0.00084   0.00161   0.00000   0.00161   3.14048
   D126       1.41740   0.00001  -0.00642   0.00000  -0.00642   1.41098
   D127       2.80547   0.00115  -0.02617   0.00000  -0.02616   2.77931
   D128       0.28489  -0.00112  -0.00718   0.00000  -0.00718   0.27771
   D129      -1.43658  -0.00027  -0.01521   0.00000  -0.01521  -1.45179
         Item               Value     Threshold  Converged?
 Maximum Force            0.021887     0.000015     NO 
 RMS     Force            0.002829     0.000010     NO 
 Maximum Displacement     0.218443     0.000060     NO 
 RMS     Displacement     0.039769     0.000040     NO 
 Predicted change in Energy=-1.109542D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384188   -2.648116    3.075848
      2          6           0       -2.531860   -3.706105    2.336052
      3          6           0       -1.554298   -3.085681    1.374600
      4          6           0       -1.524090   -1.833608    0.784979
      5          7           0       -0.386759   -3.720505    0.919789
      6          6           0        0.308268   -2.876301    0.104341
      7          7           0       -0.354743   -1.707375    0.002281
      8          6           0       -2.046027    4.208491    2.700646
      9          6           0       -0.924635    4.809007    1.825911
     10          6           0       -0.342716    3.806598    0.865080
     11          6           0       -0.619106    2.463385    0.671852
     12          7           0        0.679605    4.095810   -0.053743
     13          6           0        0.994952    2.968597   -0.759369
     14          7           0        0.221712    1.951492   -0.339152
     15          6           0        5.226592    0.279526    2.435485
     16          6           0        5.443836   -0.199060    0.984908
     17          6           0        4.170438   -0.263945    0.182878
     18          6           0        2.849477    0.015512    0.506453
     19          7           0        4.134015   -0.661573   -1.162554
     20          6           0        2.846495   -0.624513   -1.616886
     21          7           0        2.038597   -0.212418   -0.617850
     22          1           0       -4.051417   -3.143670    3.788076
     23          1           0       -4.014850   -2.081455    2.378053
     24          1           0       -2.755390   -1.946502    3.639188
     25          1           0       -3.195468   -4.392178    1.789838
     26          1           0       -1.985874   -4.316983    3.069847
     27          1           0       -2.230538   -1.029705    0.899355
     28          1           0       -0.106178   -4.666684    1.157769
     29          1           0        1.247548   -3.120286   -0.363607
     30          1           0       -2.897309    3.875495    2.092393
     31          1           0       -2.418877    4.967976    3.394641
     32          1           0       -1.682504    3.364049    3.300449
     33          1           0       -1.316826    5.671296    1.265757
     34          1           0       -0.123357    5.196474    2.473186
     35          1           0       -1.323139    1.846343    1.204766
     36          1           0        1.112471    5.005064   -0.180757
     37          1           0        1.752319    2.921611   -1.524998
     38          1           0        4.815881    1.296282    2.466850
     39          1           0        4.553227   -0.389865    2.984785
     40          1           0        6.182894    0.294485    2.967564
     41          1           0        5.915014   -1.192771    0.996095
     42          1           0        6.153646    0.473926    0.482088
     43          1           0        2.446234    0.350927    1.446964
     44          1           0        4.941318   -0.934108   -1.713861
     45          1           0        2.547577   -0.886930   -2.619717
     46          8           0       -1.744518    0.328046   -1.303895
     47          1           0       -2.312992   -0.395042   -1.634289
     48          1           0       -2.106826    1.216535   -1.487570
     49         27           0        0.130069    0.045062   -0.748428
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546965   0.000000
     3  C    2.536574   1.504973   0.000000
     4  C    3.061285   2.632047   1.384288   0.000000
     5  N    3.844892   2.570500   1.404636   2.207279   0.000000
     6  C    4.745119   3.706135   2.264189   2.215404   1.364074
     7  N    4.416939   3.765800   2.285152   1.412772   2.212586
     8  C    6.996035   7.937871   7.430016   6.359965   8.294191
     9  C    7.951127   8.680469   7.932608   6.750350   8.594356
    10  C    7.470032   7.962212   7.016485   5.763158   7.527431
    11  C    6.289063   6.670142   5.671029   4.392714   6.193218
    12  N    8.472856   8.768951   7.655345   6.381044   7.948565
    13  C    8.089080   8.159147   6.907010   5.638418   7.033689
    14  N    6.769130   6.837198   5.609302   4.317230   5.841808
    15  C    9.117384   8.722885   7.643989   7.263692   7.057429
    16  C    9.397017   8.816841   7.580127   7.159869   6.811803
    17  C    8.433619   7.836161   6.492688   5.937510   5.767052
    18  C    7.249503   6.793869   5.455668   4.756565   4.960030
    19  N    8.856285   8.120548   6.683589   6.097598   5.842141
    20  C    8.058421   7.351778   5.862877   5.131558   5.145272
    21  N    6.998759   6.466874   5.013422   4.157996   4.533582
    22  H    1.094549   2.175720   3.473302   4.137902   4.689299
    23  H    1.098070   2.200116   2.840722   2.967018   4.239819
    24  H    1.097725   2.200984   2.805122   3.110523   4.019034
    25  H    2.175130   1.099738   2.138410   3.217068   3.016120
    26  H    2.177254   1.099876   2.139211   3.406027   2.745124
    27  H    2.947420   3.052541   2.215896   1.076295   3.261954
    28  H    4.301046   2.862691   2.154910   3.189948   1.015192
    29  H    5.788417   4.681374   3.297409   3.264471   2.162944
    30  H    6.615265   7.594312   7.125790   6.015722   8.085610
    31  H    7.683639   8.739168   8.348021   7.339791   9.259812
    32  H    6.252383   7.185996   6.732336   5.776532   7.585341
    33  H    8.761451   9.516169   8.760872   7.523143   9.444080
    34  H    8.516678   9.223643   8.476354   7.364384   9.055106
    35  H    5.286685   5.794005   4.940359   3.709264   5.652241
    36  H    9.454976   9.772407   8.659731   7.392667   8.921572
    37  H    8.864161   8.785699   7.445062   6.219562   7.393940
    38  H    9.119775   8.889898   7.808572   7.267747   7.391145
    39  H    8.252912   7.849635   6.867459   6.622487   6.305620
    40  H   10.009979   9.609915   8.592275   8.287947   7.967049
    41  H    9.639427   8.914146   7.714726   7.469639   6.790258
    42  H   10.365569   9.815694   8.536966   8.022724   7.782142
    43  H    6.755838   6.483163   5.274445   4.579726   4.988018
    44  H    9.756700   8.940591   7.507390   6.989622   6.564186
    45  H    8.409939   7.635973   6.133063   5.391348   5.400702
    46  O    5.543303   5.490309   4.343277   3.014089   4.814462
    47  H    5.330028   5.174423   4.107137   2.923131   4.614368
    48  H    6.114896   6.247649   5.196765   3.848042   5.755725
    49  Co   5.850496   5.538153   4.140760   2.935470   4.150850
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347734   0.000000
     8  C    7.904289   6.718563   0.000000
     9  C    7.971689   6.790703   1.543794   0.000000
    10  C    6.757488   5.581081   2.536156   1.505540   0.000000
    11  C    5.449251   4.232428   3.032739   2.631947   1.384901
    12  N    6.983782   5.894911   3.876650   2.572029   1.404642
    13  C    5.948139   4.926104   4.770387   3.708854   2.265047
    14  N    4.848893   3.719702   4.413281   3.763908   2.282580
    15  C    6.291533   6.404651   8.270312   7.663248   6.776695
    16  C    5.858078   6.071581   8.858234   8.145272   7.038739
    17  C    4.663360   4.753248   8.061407   7.375241   6.115822
    18  C    3.870661   3.672813   6.808929   6.241994   4.969009
    19  N    4.598520   4.753892   8.765543   8.027958   6.642061
    20  C    3.804703   3.747295   8.120085   7.456368   5.997164
    21  N    3.257587   2.889210   6.873209   6.321979   4.901247
    22  H    5.713864   5.482754   7.697946   8.767664   8.402654
    23  H    4.948828   4.379568   6.598770   7.571840   7.102312
    24  H    4.769243   4.364331   6.266419   7.230252   6.827506
    25  H    4.173123   4.298052   8.724810   9.477331   8.730023
    26  H    4.016576   4.345182   8.533676   9.271316   8.576336
    27  H    3.238441   2.186913   5.542327   6.054292   5.191808
    28  H    2.118242   3.186604   9.214783   9.534412   8.481635
    29  H    1.077381   2.167378   8.599317   8.508000   7.212513
    30  H    7.734005   6.480868   1.097970   2.198613   2.834958
    31  H    8.932865   7.767179   1.094287   2.172313   3.472452
    32  H    7.288364   6.193561   1.097723   2.199211   2.814587
    33  H    8.777883   7.547633   2.174957   1.100513   2.141619
    34  H    8.424216   7.336351   2.173593   1.100519   2.136791
    35  H    5.116228   3.874619   2.887900   3.053196   2.217930
    36  H    7.927417   6.873358   4.348921   2.866174   2.155844
    37  H    6.193207   5.310349   5.825766   4.685823   3.299219
    38  H    6.581070   6.467721   7.457976   6.760442   5.956382
    39  H    5.700790   5.892311   8.048340   7.640565   6.787762
    40  H    7.263826   7.452586   9.116239   8.497132   7.703178
    41  H    5.921579   6.368856   9.770225   9.137326   8.010620
    42  H    6.747974   6.880946   9.279203   8.408380   7.311369
    43  H    4.097382   3.764198   6.052514   5.601861   4.478671
    44  H    5.342577   5.620618   9.734330   8.939953   7.552897
    45  H    4.048777   3.996432   8.681634   8.016456   6.521258
    46  O    4.057696   2.789357   5.584363   5.526926   4.332416
    47  H    4.006305   2.869725   6.328938   6.401770   5.270922
    48  H    5.011802   3.720040   5.147490   5.028180   3.918606
    49  Co   3.048497   1.967141   5.828005   5.516774   4.120205
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208608   0.000000
    13  C    2.215585   1.366734   0.000000
    14  N    1.411076   2.211159   1.344985   0.000000
    15  C    6.484738   6.437031   5.945164   5.961787   0.000000
    16  C    6.629169   6.497893   5.733161   5.800741   1.542858
    17  C    5.533277   5.590114   4.628269   4.557754   2.546578
    18  C    4.248589   4.655212   3.709755   3.371679   3.072709
    19  N    5.976835   5.982901   4.816057   4.776214   3.876245
    20  C    5.175310   5.424047   4.132069   3.893315   4.785798
    21  N    3.985804   4.552571   3.350832   2.839234   4.441641
    22  H    7.275347   9.463203   9.138102   7.826514   9.981444
    23  H    5.924337   8.130815   7.774610   6.449521   9.538438
    24  H    5.728516   7.870608   7.587528   6.315432   8.373539
    25  H    7.408528   9.511095   8.845287   7.513446   9.652605
    26  H    7.320643   9.361446   8.753736   7.469169   8.576129
    27  H    3.853589   5.970614   5.398293   4.054006   7.725449
    28  H    7.164991   8.880683   7.948926   6.793272   7.384849
    29  H    5.977788   7.245042   6.106958   5.174541   5.935186
    30  H    3.033513   4.177170   4.909654   4.398009   8.890808
    31  H    4.114090   4.717267   5.736510   5.478421   9.019686
    32  H    2.975152   4.167209   4.879269   4.343736   7.615645
    33  H    3.336200   2.865130   4.092680   4.333563   8.558958
    34  H    3.310642   2.870815   4.082090   4.307926   7.266343
    35  H    1.077218   3.264188   3.238954   2.186618   6.846062
    36  H    3.191462   1.015011   2.120330   3.184783   6.789803
    37  H    3.264931   2.166576   1.077961   2.165669   5.893777
    38  H    5.841509   5.594599   5.273010   5.423038   1.097023
    39  H    6.343794   6.660247   6.161110   5.940752   1.096921
    40  H    7.499441   7.339248   6.925001   7.015393   1.094461
    41  H    7.494486   7.515368   6.678746   6.639500   2.171043
    42  H    7.061454   6.585613   5.863167   6.168102   2.170940
    43  H    3.802576   4.404232   3.718377   3.271165   2.951722
    44  H    6.939229   6.798402   5.631693   5.700105   4.332593
    45  H    5.664531   5.907728   4.553749   4.320563   5.838905
    46  O    3.119263   4.651377   3.843659   2.726237   7.910860
    47  H    4.044520   5.623301   4.798130   3.688947   8.594384
    48  H    2.903627   4.255618   3.636073   2.698354   8.369430
    49  Co   2.902885   4.146461   3.048803   1.952020   6.013886
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506322   0.000000
    18  C    2.646821   1.388429   0.000000
    19  N    2.557566   1.403432   2.212253   0.000000
    20  C    3.700882   2.263181   2.217704   1.365832   0.000000
    21  N    3.763598   2.277843   1.404826   2.211158   1.349295
    22  H   10.329003   9.428105   8.268726   9.882856   9.118167
    23  H    9.744281   8.667242   7.417489   8.997553   8.072192
    24  H    8.793525   7.921122   6.714020   8.495391   7.794556
    25  H    9.636791   8.595418   7.590532   8.738156   7.893440
    26  H    8.746706   7.915926   6.980123   8.290252   7.677995
    27  H    7.719670   6.486311   5.201289   6.700338   5.680838
    28  H    7.126865   6.214819   5.575219   6.277265   5.723298
    29  H    5.287806   4.123181   3.627177   3.874956   3.218109
    30  H    9.348969   8.410366   7.102128   8.978818   8.185360
    31  H    9.712226   9.005970   7.786147   9.767305   9.171450
    32  H    8.297120   7.559002   6.289512   8.363965   7.784642
    33  H    8.958042   8.155353   7.065587   8.701355   8.079610
    34  H    7.894327   7.314258   6.288732   8.103118   7.709255
    35  H    7.072762   5.973019   4.609806   6.455569   5.608271
    36  H    6.870401   6.102938   5.327765   6.496493   6.063122
    37  H    5.446606   4.348783   3.711598   4.317760   3.712232
    38  H    2.196936   2.840323   3.057822   4.179798   4.923905
    39  H    2.197521   2.830736   3.034671   4.177318   4.913591
    40  H    2.172721   3.480847   4.152898   4.708485   5.743979
    41  H    1.099815   2.137190   3.331247   2.848490   4.070183
    42  H    1.099804   2.137076   3.335906   2.841323   4.068109
    43  H    3.082467   2.224604   1.076880   3.268539   3.240196
    44  H    2.841862   2.154297   3.194898   1.014866   2.119796
    45  H    4.674913   3.297928   3.267795   2.165848   1.078835
    46  O    7.562335   6.127615   4.947710   5.962925   4.699227
    47  H    8.189444   6.734549   5.603786   6.469735   5.164617
    48  H    8.070289   6.662302   5.475722   6.525414   5.285979
    49  Co   5.594656   4.157813   2.995127   4.086859   2.929424
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.068004   0.000000
    23  H    7.008064   1.765730   0.000000
    24  H    6.641667   1.770611   1.787433   0.000000
    25  H    7.117781   2.506865   2.521274   3.097595   0.000000
    26  H    6.829563   2.481729   3.097242   2.556459   1.762724
    27  H    4.603844   4.016112   2.544896   2.936439   3.609748
    28  H    5.252939   4.980261   4.842543   4.535985   3.165214
    29  H    3.024252   6.731719   6.024010   5.781319   5.098571
    30  H    6.958420   7.312728   6.067599   6.025643   8.278579
    31  H    7.925001   8.283646   7.298978   6.926981   9.528430
    32  H    6.480028   6.942618   5.995346   5.428424   8.045500
    33  H    7.030286   9.567848   8.283821   8.107619  10.250730
    34  H    6.594290   9.312175   8.253546   7.701251  10.091932
    35  H    4.343005   6.246377   4.904031   4.729000   6.539655
    36  H    5.317036  10.431646   9.113489   8.824772  10.523770
    37  H    3.275211   9.934774   8.574655   8.407543   9.431874
    38  H    4.416431  10.004389   9.455095   8.319506   9.848789
    39  H    4.397026   9.070205   8.754516   7.501150   8.802766
    40  H    5.503394  10.827524  10.487450   9.239374  10.550144
    41  H    4.311904  10.532374  10.064878   9.095601   9.688505
    42  H    4.314460  11.320772  10.654716   9.756879  10.620505
    43  H    2.178757   7.740315   6.966277   6.094335   7.378578
    44  H    3.185572  10.771387   9.913280   9.429709   9.510072
    45  H    2.172901   9.470977   8.334869   8.271521   8.044471
    46  O    3.882618   6.580484   4.951449   5.534393   5.827260
    47  H    4.472452   6.322905   4.673243   5.514736   5.336713
    48  H    4.470218   7.115143   5.427737   6.058802   6.586669
    49  Co   1.930240   6.944977   5.610465   5.616350   6.098450
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.946782   0.000000
    28  H    2.703996   4.219870   0.000000
    29  H    4.865769   4.250022   2.557050   0.000000
    30  H    8.300772   5.092044   9.035085   8.494276   0.000000
    31  H    9.300723   6.498777  10.157699   9.642981   1.765860
    32  H    7.690478   5.036930   8.459820   8.003568   1.787939
    33  H   10.171926   6.772926  10.409186   9.301761   2.531038
    34  H    9.712406   6.758880   9.950503   8.893552   3.095932
    35  H    6.473356   3.031221   6.625914   5.808238   2.717232
    36  H   10.347305   6.982892   9.839688   8.128530   4.745679
    37  H    9.353284   6.111754   8.260355   6.173180   5.967784
    38  H    8.839470   7.584147   7.842023   6.344333   8.141613
    39  H    7.628194   7.125860   6.583254   5.440078   8.631347
    40  H    9.381091   8.764519   8.212246   6.864037   9.799981
    41  H    8.745581   8.147758   6.953342   5.229660  10.224784
    42  H    9.792911   8.528163   8.128211   6.140306   9.802221
    43  H    6.638276   4.906956   5.636919   4.094427   6.433709
    44  H    9.072690   7.633712   6.903304   4.499612   9.953086
    45  H    8.042922   5.935877   5.966436   3.430451   8.633160
    46  O    6.384682   2.633252   5.804418   4.661287   5.044611
    47  H    6.133313   2.613226   5.559904   4.660368   5.697989
    48  H    7.169693   3.279986   6.753715   5.596708   4.528915
    49  Co   6.171214   3.072911   5.088217   3.378798   5.648672
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767399   0.000000
    33  H    2.498264   3.097915   0.000000
    34  H    2.484090   2.544226   1.762870   0.000000
    35  H    3.967466   2.612367   3.825444   3.777796   0.000000
    36  H    5.025462   4.756428   2.904781   2.933824   4.222485
    37  H    6.766781   5.939587   4.976819   4.967759   4.250441
    38  H    8.166019   6.870193   7.628465   6.293458   6.291502
    39  H    8.802538   7.285318   8.611054   7.303380   6.534583
    40  H    9.798692   8.449705   9.383605   8.002668   7.864874
    41  H   10.637742   9.154066   9.974349   8.914379   7.853064
    42  H   10.107799   8.814829   9.134263   8.103561   7.635975
    43  H    6.984261   5.436983   6.519186   5.579898   4.062401
    44  H   10.728647   9.353741   9.574646   8.987009   7.449343
    45  H    9.752851   8.426907   8.546394   8.371341   6.089326
    46  O    6.637768   5.515537   5.944439   6.371507   2.962460
    47  H    7.352777   6.235377   6.797284   7.275363   3.750180
    48  H    6.164955   5.264693   5.296207   5.954969   2.873934
    49  Co   6.920783   5.540261   6.148573   6.081124   3.028431
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560696   0.000000
    38  H    5.871979   5.287907   0.000000
    39  H    7.138958   6.256924   1.783349   0.000000
    40  H    7.603333   6.834830   1.767211   1.767610   0.000000
    41  H    7.928591   6.372760   3.092991   2.540474   2.484025
    42  H    6.810582   5.421369   2.530843   3.093698   2.492117
    43  H    5.107778   3.990300   2.747561   2.711657   4.034605
    44  H    7.230784   5.007190   4.740118   4.745956   4.996669
    45  H    6.536333   4.041761   5.982039   5.973287   6.769711
    46  O    5.594491   4.359282   7.628555   7.653089   9.005018
    47  H    6.558025   5.247751   8.396473   8.275315   9.686722
    48  H    5.140485   4.219204   7.972934   8.181613   9.456101
    49  Co   5.088122   3.392534   5.818970   5.804341   7.106863
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760405   0.000000
    43  H    3.823443   3.832887   0.000000
    44  H    2.891168   2.876541   4.227006   0.000000
    45  H    4.950482   4.947409   4.252112   2.559843   0.000000
    46  O    8.140717   8.098890   5.012999   6.816268   4.650767
    47  H    8.674985   8.770298   5.718464   7.274747   4.983789
    48  H    8.736318   8.524460   5.485538   7.372436   5.231615
    49  Co   6.167753   6.162920   3.205920   5.003894   3.196041
                   46         47         48         49
    46  O    0.000000
    47  H    0.977332   0.000000
    48  H    0.976942   1.631322   0.000000
    49  Co   1.975525   2.635714   2.631041   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.060837    1.160572    1.706488
      2          6           0       -5.125176   -0.283130    1.154504
      3          6           0       -3.865502   -0.678134    0.431913
      4          6           0       -2.854013    0.086649   -0.123289
      5          7           0       -3.457125   -2.006934    0.230612
      6          6           0       -2.251590   -2.026265   -0.407362
      7          7           0       -1.846843   -0.761204   -0.635812
      8          6           0        0.825560    4.941423    1.704569
      9          6           0        2.154929    4.444169    1.097265
     10          6           0        1.981701    3.196880    0.272091
     11          6           0        0.860815    2.427273    0.008896
     12          7           0        3.027420    2.545961   -0.403035
     13          6           0        2.543628    1.436279   -1.037473
     14          7           0        1.223095    1.332427   -0.804247
     15          6           0        2.983885   -2.943121    2.959025
     16          6           0        3.015979   -3.640866    1.583331
     17          6           0        2.231326   -2.908551    0.526431
     18          6           0        1.484501   -1.738646    0.562647
     19          7           0        2.132826   -3.356346   -0.799993
     20          6           0        1.357073   -2.492341   -1.519159
     21          7           0        0.947414   -1.491879   -0.711787
     22          1           0       -5.981141    1.388144    2.253560
     23          1           0       -4.972586    1.896443    0.896265
     24          1           0       -4.219291    1.289752    2.399391
     25          1           0       -5.981888   -0.374531    0.471047
     26          1           0       -5.308275   -0.985056    1.981245
     27          1           0       -2.774654    1.159580   -0.153794
     28          1           0       -3.982960   -2.828334    0.512416
     29          1           0       -1.715646   -2.924398   -0.665957
     30          1           0        0.104554    5.218736    0.924323
     31          1           0        1.008330    5.833677    2.311153
     32          1           0        0.372128    4.185439    2.358697
     33          1           0        2.595477    5.238512    0.475924
     34          1           0        2.874947    4.245622    1.905532
     35          1           0       -0.143439    2.569904    0.371564
     36          1           0        3.993492    2.856624   -0.424031
     37          1           0        3.144251    0.759698   -1.623553
     38          1           0        3.429703   -1.941819    2.913218
     39          1           0        1.960309   -2.856105    3.343675
     40          1           0        3.559960   -3.526852    3.683760
     41          1           0        2.621040   -4.662384    1.683916
     42          1           0        4.059561   -3.744196    1.251928
     43          1           0        1.303643   -1.084421    1.398678
     44          1           0        2.571828   -4.193817   -1.168605
     45          1           0        1.123586   -2.611530   -2.565660
     46          8           0       -1.124356    1.442160   -2.186202
     47          1           0       -1.976989    1.289653   -2.638902
     48          1           0       -0.703911    2.288723   -2.433129
     49         27           0       -0.142532    0.009198   -1.245277
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1989772      0.1798389      0.1208760
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2195.5977191458 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13257 LenP2D=   52384.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.53D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Lowest energy guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000015   -0.000014    0.000351 Ang=  -0.04 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999876    0.000752    0.000594   -0.015733 Ang=   1.81 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9154 S= 0.5795
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.02D-07 Max=1.30D-05 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.09D-07 Max=8.50D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.73D-07 Max=1.13D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.80D-07 Max=1.17D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=9.88D-08 Max=7.36D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.29D-07 Max=8.63D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.01D-07 Max=3.65D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.05D-07 Max=4.52D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.49D-08 Max=4.82D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.58D-08 Max=3.05D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.89D-08 Max=1.67D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.16D-08 Max=2.25D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.23D-08 Max=1.95D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.77D-08 Max=1.87D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.39D-08 Max=5.54D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.09D-08 Max=4.56D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.06D-08 Max=5.25D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.09D-09 Max=1.74D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.42D-09 Max=1.35D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.87D-09 Max=1.19D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.14D-09 Max=1.28D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.52D-09 Max=9.03D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.16D-09 Max=4.66D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.09D-10 Max=2.27D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.35D-10 Max=1.15D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     0 RMS=1.69D-10 Max=3.39D-09 NDo=     1
 Linear equations converged to 4.195D-10 4.195D-09 after    25 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54000983     a.u. after    2 cycles
            Convg  =    0.1129D-06                    27 Fock formations.
              S**2 =  0.9155                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9155 S= 0.5796
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9155,   after     0.7506
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13257 LenP2D=   52384.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000258622   -0.000289018   -0.000050175
      3        6           0.001357266    0.001712362    0.000720726
      4        6           0.000505374   -0.000792563    0.000562238
      5        7          -0.000479495   -0.000295710   -0.001084160
      6        6           0.000848135    0.000361861    0.001174803
      7        7          -0.000788362   -0.001883066   -0.002055558
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000610664    0.000234590   -0.000460246
     10        6           0.000354812   -0.000266785    0.000135825
     11        6           0.000558084    0.000696763   -0.000066367
     12        7          -0.000854091   -0.000170672   -0.000260130
     13        6           0.001194373   -0.000017221    0.000229399
     14        7          -0.000609912    0.000231154   -0.000890728
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000128109   -0.000025927   -0.000145890
     17        6          -0.000693354    0.000590300    0.000753882
     18        6           0.000552092   -0.000356080   -0.000038479
     19        7           0.000154062   -0.000304981   -0.000028328
     20        6          -0.000182263   -0.000033381    0.000052325
     21        7           0.000030459   -0.000859231   -0.000860639
     22        1          -0.000240792    0.000043774   -0.000190549
     23        1           0.000288027   -0.000088178    0.000566264
     24        1          -0.000254908   -0.000554961   -0.000623390
     25        1           0.000039802   -0.000249452    0.000602889
     26        1          -0.000214230    0.000529914   -0.000554656
     27        1           0.000261783    0.000113154    0.000112427
     28        1          -0.000168387    0.000056769    0.000001843
     29        1          -0.000219712    0.000134733   -0.000194260
     30        1           0.000631968   -0.000153504    0.000232976
     31        1          -0.000009940   -0.000006179    0.000154944
     32        1          -0.000131806    0.000386990   -0.000288738
     33        1           0.000255330   -0.000544841    0.000324702
     34        1          -0.000448681   -0.000037850   -0.000333604
     35        1          -0.000264063    0.000057320   -0.000310412
     36        1          -0.000189400    0.000005044   -0.000056490
     37        1          -0.000020257    0.000007408    0.000082565
     38        1          -0.000131140   -0.000069739   -0.000009613
     39        1           0.000001095   -0.000021998   -0.000010159
     40        1          -0.000034161   -0.000046186   -0.000048573
     41        1          -0.000050750   -0.000004150   -0.000046139
     42        1          -0.000011105   -0.000057400   -0.000061746
     43        1          -0.000055151    0.000163854   -0.000166624
     44        1           0.000046704    0.000056312   -0.000014310
     45        1          -0.000006368    0.000143880   -0.000075644
     46        8          -0.000948941   -0.000519579   -0.001115243
     47        1           0.000082811    0.000633605    0.000497244
     48        1           0.000147720   -0.000407359    0.000178007
     49       27           0.000355064    0.001924191    0.003398866
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003398866 RMS     0.000586450

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001449496 RMS     0.000300230
 Search for a local minimum.
 Step number  37 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   31   32   34   36   33
                                                     37
 ITU=  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00041   0.00181   0.00230   0.00236   0.00243
     Eigenvalues ---    0.00277   0.00483   0.00759   0.00800   0.00965
     Eigenvalues ---    0.01221   0.01452   0.01507   0.01549   0.01749
     Eigenvalues ---    0.01787   0.01848   0.01873   0.01881   0.01962
     Eigenvalues ---    0.02060   0.02079   0.02208   0.02241   0.02278
     Eigenvalues ---    0.02309   0.02624   0.03325   0.03602   0.03682
     Eigenvalues ---    0.04008   0.04079   0.04277   0.04571   0.04839
     Eigenvalues ---    0.05299   0.05303   0.05327   0.05335   0.05386
     Eigenvalues ---    0.05408   0.05572   0.05591   0.05627   0.05757
     Eigenvalues ---    0.07981   0.08681   0.09315   0.09417   0.09508
     Eigenvalues ---    0.09639   0.10084   0.11665   0.12158   0.12908
     Eigenvalues ---    0.12927   0.13191   0.13463   0.13740   0.15941
     Eigenvalues ---    0.15952   0.15989   0.15994   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16002   0.16005   0.16007   0.16012
     Eigenvalues ---    0.16027   0.16047   0.16087   0.16106   0.16147
     Eigenvalues ---    0.16279   0.16302   0.16435   0.21275   0.22071
     Eigenvalues ---    0.22291   0.22699   0.22806   0.23161   0.23487
     Eigenvalues ---    0.23572   0.24060   0.24289   0.24703   0.24803
     Eigenvalues ---    0.25435   0.27664   0.27925   0.28025   0.31749
     Eigenvalues ---    0.32074   0.32235   0.33710   0.33718   0.33759
     Eigenvalues ---    0.33798   0.33982   0.34012   0.34023   0.34044
     Eigenvalues ---    0.34089   0.34120   0.34192   0.34237   0.34251
     Eigenvalues ---    0.34498   0.34739   0.36012   0.36150   0.36197
     Eigenvalues ---    0.36334   0.36363   0.36438   0.39125   0.39588
     Eigenvalues ---    0.40136   0.42690   0.42885   0.42958   0.45152
     Eigenvalues ---    0.45426   0.45489   0.45573   0.45587   0.45855
     Eigenvalues ---    0.47449   0.49449   0.49736   0.50241   0.50770
     Eigenvalues ---    0.54283   0.54778   0.549661000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.59526661D-04 EMin= 4.06283218D-04
 Quartic linear search produced a step of  0.00610.
 Iteration  1 RMS(Cart)=  0.08091799 RMS(Int)=  0.00687889
 Iteration  2 RMS(Cart)=  0.02126259 RMS(Int)=  0.00040261
 Iteration  3 RMS(Cart)=  0.00052883 RMS(Int)=  0.00028191
 New curvilinear step failed, DQL= 1.94D-06 SP=-1.10D-01.
 ITry= 1 IFail=1 DXMaxC= 5.00D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08049699 RMS(Int)=  0.00424887
 Iteration  2 RMS(Cart)=  0.01018378 RMS(Int)=  0.00023574
 Iteration  3 RMS(Cart)=  0.00013369 RMS(Int)=  0.00022798
 New curvilinear step failed, DQL= 2.71D-07 SP=-9.15D-02.
 ITry= 2 IFail=1 DXMaxC= 4.48D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07732882 RMS(Int)=  0.00316190
 Iteration  2 RMS(Cart)=  0.00625026 RMS(Int)=  0.00017993
 Iteration  3 RMS(Cart)=  0.00002705 RMS(Int)=  0.00017983
 New curvilinear step failed, DQL= 2.56D-05 SP=-2.07D-04.
 ITry= 3 IFail=1 DXMaxC= 3.97D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06773113 RMS(Int)=  0.00242555
 Iteration  2 RMS(Cart)=  0.00478112 RMS(Int)=  0.00013749
 Iteration  3 RMS(Cart)=  0.00001433 RMS(Int)=  0.00013745
 New curvilinear step failed, DQL= 2.08D-05 SP=-1.07D-04.
 ITry= 4 IFail=1 DXMaxC= 3.46D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05810480 RMS(Int)=  0.00178497
 Iteration  2 RMS(Cart)=  0.00350959 RMS(Int)=  0.00010082
 Iteration  3 RMS(Cart)=  0.00000634 RMS(Int)=  0.00010081
 Iteration  4 RMS(Cart)=  0.00000442 RMS(Int)=  0.00010082
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010082
 ITry= 5 IFail=0 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39519   0.00030   0.00000   0.00000   0.00000  -6.39519
    Y1       -5.00421  -0.00023   0.00000   0.00000   0.00000  -5.00421
    Z1        5.81251   0.00015   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00081   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95290   0.00036   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00034   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00023   0.00000   0.00000   0.00000   9.87683
   Y15        0.52823  -0.00010   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.92334  -0.00017   0.00001  -0.00300  -0.00162   2.92172
    R2        2.06840   0.00000   0.00000  -0.00018  -0.00005   2.06835
    R3        2.07505  -0.00057   0.00001   0.00009   0.00001   2.07506
    R4        2.07440  -0.00082   0.00001  -0.00001  -0.00008   2.07432
    R5        2.84399   0.00051   0.00000  -0.00066  -0.00045   2.84354
    R6        2.07820  -0.00017   0.00001   0.00137   0.00083   2.07903
    R7        2.07846  -0.00077   0.00001   0.00031   0.00020   2.07866
    R8        2.61593  -0.00109   0.00000  -0.00375  -0.00244   2.61349
    R9        2.65438   0.00006   0.00000   0.00189   0.00121   2.65559
   R10        2.66975  -0.00055   0.00000   0.00135   0.00069   2.67044
   R11        2.03390  -0.00008   0.00000  -0.00031  -0.00018   2.03372
   R12        2.57773  -0.00013   0.00000   0.00113   0.00079   2.57852
   R13        1.91843  -0.00010   0.00000  -0.00007  -0.00004   1.91839
   R14        2.54685  -0.00028   0.00000  -0.00192  -0.00115   2.54570
   R15        2.03596  -0.00014   0.00000   0.00037   0.00022   2.03618
   R16        3.71736   0.00033   0.00000   0.00373   0.00213   3.71948
   R17        2.91735   0.00054   0.00000   0.00051   0.00045   2.91780
   R18        2.07486  -0.00057   0.00000  -0.00094  -0.00062   2.07424
   R19        2.06790   0.00010   0.00000   0.00017   0.00019   2.06809
   R20        2.07440  -0.00050   0.00000  -0.00078  -0.00057   2.07382
   R21        2.84506  -0.00037   0.00000  -0.00111  -0.00075   2.84431
   R22        2.07967  -0.00068   0.00000  -0.00102  -0.00061   2.07906
   R23        2.07968  -0.00054   0.00000  -0.00102  -0.00061   2.07907
   R24        2.61708  -0.00093   0.00000  -0.00359  -0.00237   2.61471
   R25        2.65439  -0.00027   0.00000   0.00111   0.00073   2.65512
   R26        2.66655  -0.00054   0.00000  -0.00236  -0.00156   2.66499
   R27        2.03565  -0.00001   0.00000  -0.00001  -0.00001   2.03564
   R28        2.58275   0.00008   0.00000   0.00109   0.00077   2.58353
   R29        1.91809  -0.00007   0.00000  -0.00013  -0.00008   1.91801
   R30        2.54165   0.00031   0.00000  -0.00017  -0.00009   2.54156
   R31        2.03705  -0.00007   0.00000  -0.00012  -0.00007   2.03698
   R32        3.68878  -0.00017   0.00000  -0.01441  -0.00878   3.68000
   R33        2.91558  -0.00002   0.00000  -0.00032  -0.00019   2.91539
   R34        2.07307  -0.00002   0.00000   0.00003   0.00001   2.07308
   R35        2.07288   0.00001   0.00000  -0.00010  -0.00004   2.07284
   R36        2.06823  -0.00005   0.00000   0.00003   0.00000   2.06823
   R37        2.84654  -0.00025   0.00000  -0.00073  -0.00042   2.84612
   R38        2.07835  -0.00002   0.00000  -0.00008  -0.00005   2.07830
   R39        2.07833  -0.00001   0.00000   0.00019   0.00011   2.07844
   R40        2.62375  -0.00076   0.00000  -0.00061  -0.00033   2.62342
   R41        2.65210   0.00026   0.00000  -0.00071  -0.00044   2.65167
   R42        2.65474  -0.00002   0.00000  -0.00109  -0.00063   2.65411
   R43        2.03501  -0.00007   0.00000   0.00010   0.00006   2.03507
   R44        2.58105   0.00011   0.00000   0.00065   0.00038   2.58143
   R45        1.91782   0.00003   0.00000  -0.00003  -0.00002   1.91780
   R46        2.54980  -0.00021   0.00000  -0.00060  -0.00036   2.54943
   R47        2.03870   0.00004   0.00000   0.00002   0.00001   2.03871
   R48        3.64763  -0.00023   0.00000  -0.00730  -0.00436   3.64327
   R49        1.84689  -0.00069   0.00000  -0.00123  -0.00074   1.84615
   R50        1.84615  -0.00046   0.00000  -0.00094  -0.00056   1.84559
   R51        3.73320   0.00076   0.00000  -0.00060  -0.00036   3.73284
    A1        1.91496   0.00014   0.00000   0.00094   0.00048   1.91544
    A2        1.94494   0.00041   0.00000   0.00121   0.00070   1.94564
    A3        1.94651  -0.00045   0.00000  -0.00081  -0.00049   1.94602
    A4        1.87238  -0.00025   0.00000  -0.00145  -0.00086   1.87152
    A5        1.88034   0.00023   0.00000  -0.00190  -0.00112   1.87922
    A6        1.90210  -0.00007   0.00000   0.00188   0.00123   1.90333
    A7        1.96217   0.00028   0.00000  -0.00168  -0.00123   1.96094
    A8        1.90892  -0.00042   0.00000   0.00096   0.00065   1.90957
    A9        1.91166   0.00020   0.00000  -0.00009   0.00000   1.91166
   A10        1.90905   0.00030   0.00000   0.00487   0.00298   1.91203
   A11        1.91000  -0.00031   0.00000  -0.00333  -0.00194   1.90806
   A12        1.85919  -0.00007   0.00000  -0.00065  -0.00042   1.85878
   A13        2.29050  -0.00004   0.00000  -0.00326  -0.00224   2.28826
   A14        2.16573   0.00005   0.00000   0.00352   0.00239   2.16812
   A15        1.82630   0.00000   0.00000   0.00002   0.00000   1.82630
   A16        1.91225   0.00018   0.00000   0.00077   0.00053   1.91278
   A17        2.23444   0.00006   0.00000  -0.00022  -0.00017   2.23427
   A18        2.13579  -0.00023   0.00000  -0.00034  -0.00025   2.13555
   A19        1.91493  -0.00003   0.00000  -0.00071  -0.00046   1.91447
   A20        2.18346  -0.00011   0.00000   0.00119   0.00073   2.18419
   A21        2.18478   0.00014   0.00000  -0.00045  -0.00026   2.18452
   A22        1.90857  -0.00032   0.00000  -0.00009  -0.00015   1.90842
   A23        2.16966   0.00037   0.00000   0.00036   0.00026   2.16992
   A24        2.20484  -0.00004   0.00000  -0.00018  -0.00006   2.20478
   A25        1.86265   0.00019   0.00000   0.00002   0.00006   1.86271
   A26        2.08865  -0.00036   0.00000  -0.03150  -0.01938   2.06926
   A27        2.31899   0.00014   0.00000   0.02909   0.01786   2.33686
   A28        1.94686  -0.00009   0.00000  -0.00073  -0.00046   1.94641
   A29        1.91438   0.00018   0.00000   0.00134   0.00071   1.91510
   A30        1.94796  -0.00012   0.00000   0.00026   0.00016   1.94812
   A31        1.87303   0.00013   0.00000   0.00082   0.00047   1.87350
   A32        1.90302  -0.00004   0.00000  -0.00085  -0.00040   1.90262
   A33        1.87571  -0.00005   0.00000  -0.00082  -0.00048   1.87523
   A34        1.96425  -0.00013   0.00000  -0.00302  -0.00209   1.96216
   A35        1.91168   0.00017   0.00000   0.00135   0.00092   1.91260
   A36        1.90983  -0.00009   0.00000   0.00118   0.00078   1.91060
   A37        1.91197  -0.00010   0.00000   0.00007   0.00012   1.91209
   A38        1.90536   0.00020   0.00000   0.00037   0.00030   1.90565
   A39        1.85769  -0.00006   0.00000   0.00022   0.00010   1.85779
   A40        2.28853  -0.00048   0.00000  -0.00466  -0.00313   2.28540
   A41        2.16722   0.00044   0.00000   0.00500   0.00333   2.17056
   A42        1.82728   0.00004   0.00000  -0.00030  -0.00018   1.82711
   A43        1.91017   0.00027   0.00000   0.00108   0.00073   1.91090
   A44        2.23569  -0.00007   0.00000  -0.00083  -0.00055   2.23514
   A45        2.13660  -0.00019   0.00000   0.00018   0.00005   2.13665
   A46        1.91329   0.00011   0.00000   0.00001  -0.00004   1.91325
   A47        2.18546  -0.00012   0.00000  -0.00023  -0.00012   2.18535
   A48        2.18439   0.00001   0.00000   0.00021   0.00015   2.18454
   A49        1.90682  -0.00047   0.00000  -0.00193  -0.00124   1.90558
   A50        2.17093   0.00022   0.00000   0.00136   0.00086   2.17179
   A51        2.20541   0.00025   0.00000   0.00060   0.00040   2.20581
   A52        1.86721   0.00004   0.00000   0.00115   0.00073   1.86793
   A53        2.06751  -0.00041   0.00000  -0.01161  -0.00756   2.05996
   A54        2.34625   0.00037   0.00000   0.00883   0.00575   2.35200
   A55        1.94668   0.00001   0.00000   0.00042   0.00026   1.94694
   A56        1.94761  -0.00005   0.00000   0.00011   0.00005   1.94766
   A57        1.91589  -0.00003   0.00000  -0.00023  -0.00013   1.91576
   A58        1.89806  -0.00002   0.00000  -0.00013  -0.00010   1.89796
   A59        1.87607   0.00007   0.00000  -0.00058  -0.00033   1.87574
   A60        1.87682   0.00002   0.00000   0.00039   0.00023   1.87705
   A61        1.97678   0.00016   0.00000  -0.00064  -0.00033   1.97645
   A62        1.90819  -0.00004   0.00000   0.00109   0.00065   1.90884
   A63        1.90806   0.00005   0.00000  -0.00022  -0.00016   1.90790
   A64        1.90569  -0.00007   0.00000   0.00032   0.00018   1.90587
   A65        1.90554  -0.00011   0.00000  -0.00047  -0.00030   1.90524
   A66        1.85567   0.00001   0.00000  -0.00004  -0.00002   1.85565
   A67        2.30707   0.00039   0.00000  -0.00160  -0.00091   2.30616
   A68        2.14669  -0.00041   0.00000   0.00131   0.00074   2.14742
   A69        1.82942   0.00002   0.00000   0.00029   0.00017   1.82959
   A70        1.90709   0.00008   0.00000  -0.00042  -0.00026   1.90683
   A71        2.24272   0.00008   0.00000  -0.00038  -0.00023   2.24249
   A72        2.13337  -0.00016   0.00000   0.00081   0.00049   2.13386
   A73        1.91311  -0.00003   0.00000   0.00007   0.00005   1.91317
   A74        2.18489  -0.00001   0.00000   0.00029   0.00017   2.18506
   A75        2.18518   0.00004   0.00000  -0.00036  -0.00022   2.18496
   A76        1.90331  -0.00024   0.00000  -0.00101  -0.00059   1.90272
   A77        2.16977   0.00014   0.00000   0.00041   0.00024   2.17001
   A78        2.21010   0.00010   0.00000   0.00060   0.00035   2.21046
   A79        1.87183   0.00016   0.00000   0.00105   0.00062   1.87245
   A80        2.21832  -0.00063   0.00000   0.00017   0.00015   2.21848
   A81        2.19281   0.00047   0.00000  -0.00095  -0.00064   2.19217
   A82        1.97534  -0.00016   0.00000   0.00175   0.00102   1.97636
   A83        2.14244   0.00038   0.00000  -0.01943  -0.01168   2.13075
   A84        2.13536  -0.00016   0.00000   0.01264   0.00756   2.14292
   A85        2.50077   0.00145   0.00000   0.05429   0.03217   2.53294
   A86        1.66999  -0.00052   0.00000  -0.00374  -0.00222   1.66777
   A87        1.57185   0.00043   0.00000  -0.01094  -0.00636   1.56549
   A88        1.64053   0.00027   0.00000  -0.00068  -0.00052   1.64001
   A89        1.53439  -0.00036   0.00000  -0.00456  -0.00250   1.53190
   A90        2.92373  -0.00017   0.00000   0.01441   0.00857   2.93229
    D1       -3.10524   0.00005   0.00000  -0.00284  -0.00171  -3.10695
    D2        1.05369  -0.00023   0.00000  -0.00858  -0.00514   1.04856
    D3       -0.97785  -0.00002   0.00000  -0.00829  -0.00501  -0.98286
    D4        1.10681   0.00001   0.00000  -0.00240  -0.00138   1.10543
    D5       -1.01744  -0.00027   0.00000  -0.00814  -0.00481  -1.02225
    D6       -3.04898  -0.00005   0.00000  -0.00785  -0.00468  -3.05366
    D7       -1.02322   0.00014   0.00000  -0.00511  -0.00311  -1.02633
    D8        3.13572  -0.00014   0.00000  -0.01085  -0.00654   3.12918
    D9        1.10418   0.00007   0.00000  -0.01056  -0.00641   1.09777
   D10       -0.34443   0.00020   0.00001   0.23287   0.13972  -0.20471
   D11        2.75173   0.00060   0.00001   0.24243   0.14545   2.89719
   D12        1.77974   0.00006   0.00001   0.23638   0.14182   1.92156
   D13       -1.40728   0.00047   0.00001   0.24594   0.14756  -1.25972
   D14       -2.47277  -0.00003   0.00001   0.23647   0.14191  -2.33087
   D15        0.62339   0.00038   0.00001   0.24603   0.14764   0.77104
   D16        3.09091   0.00047   0.00000   0.00555   0.00327   3.09418
   D17       -0.01064   0.00030   0.00000  -0.00033  -0.00024  -0.01088
   D18       -0.01180   0.00012   0.00000  -0.00272  -0.00169  -0.01350
   D19       -3.11335  -0.00004   0.00000  -0.00860  -0.00521  -3.11856
   D20       -3.09892  -0.00016   0.00000   0.00129   0.00082  -3.09810
   D21        0.04881  -0.00022   0.00000  -0.00275  -0.00165   0.04716
   D22        0.00737   0.00015   0.00000   0.00862   0.00521   0.01258
   D23       -3.12809   0.00009   0.00000   0.00457   0.00274  -3.12534
   D24        0.01214  -0.00034   0.00000  -0.00407  -0.00239   0.00975
   D25       -2.97909  -0.00015   0.00000   0.00636   0.00368  -2.97541
   D26        3.11638  -0.00018   0.00000   0.00141   0.00089   3.11727
   D27        0.12516   0.00001   0.00000   0.01184   0.00696   0.13211
   D28       -0.00001  -0.00037   0.00000  -0.01160  -0.00697  -0.00698
   D29        3.12663   0.00002   0.00000  -0.00486  -0.00299   3.12364
   D30        3.13544  -0.00032   0.00000  -0.00755  -0.00450   3.13095
   D31       -0.02110   0.00008   0.00000  -0.00080  -0.00051  -0.02162
   D32       -0.00728   0.00044   0.00000   0.00952   0.00569  -0.00160
   D33        2.95577   0.00014   0.00000  -0.01101  -0.00682   2.94895
   D34       -3.13355   0.00002   0.00000   0.00260   0.00160  -3.13194
   D35       -0.17049  -0.00027   0.00000  -0.01793  -0.01091  -0.18140
   D36        0.73072  -0.00033   0.00000  -0.09687  -0.05829   0.67243
   D37        2.55477   0.00005   0.00000  -0.07889  -0.04737   2.50740
   D38       -0.78057  -0.00019   0.00000  -0.07026  -0.04209  -0.82266
   D39       -2.21385  -0.00006   0.00000  -0.07774  -0.04675  -2.26060
   D40       -0.38980   0.00032   0.00000  -0.05976  -0.03583  -0.42563
   D41        2.55804   0.00008   0.00000  -0.05113  -0.03055   2.52749
   D42       -1.09091   0.00027   0.00000   0.01001   0.00592  -1.08499
   D43        1.04043   0.00018   0.00000   0.00901   0.00530   1.04573
   D44        3.07069   0.00016   0.00000   0.01073   0.00640   3.07708
   D45        3.11951   0.00005   0.00000   0.00858   0.00516   3.12466
   D46       -1.03234  -0.00004   0.00000   0.00759   0.00454  -1.02780
   D47        0.99792  -0.00006   0.00000   0.00930   0.00563   1.00355
   D48        1.04271   0.00006   0.00000   0.00857   0.00519   1.04790
   D49       -3.10914  -0.00002   0.00000   0.00757   0.00457  -3.10456
   D50       -1.07887  -0.00005   0.00000   0.00929   0.00567  -1.07321
   D51       -0.03438   0.00028   0.00000   0.00837   0.00505  -0.02933
   D52        3.12875   0.00010   0.00000   0.00548   0.00332   3.13207
   D53       -2.16556   0.00021   0.00000   0.00864   0.00521  -2.16034
   D54        0.99758   0.00003   0.00000   0.00576   0.00348   1.00106
   D55        2.08974   0.00022   0.00000   0.00812   0.00486   2.09460
   D56       -1.03031   0.00004   0.00000   0.00524   0.00312  -1.02719
   D57       -3.11984  -0.00006   0.00000  -0.00315  -0.00187  -3.12171
   D58       -0.01891   0.00019   0.00000   0.00862   0.00519  -0.01372
   D59        0.00333   0.00010   0.00000  -0.00062  -0.00034   0.00298
   D60        3.10426   0.00034   0.00000   0.01115   0.00672   3.11097
   D61        3.12350  -0.00017   0.00000   0.00063   0.00035   3.12386
   D62       -0.02726   0.00001   0.00000  -0.00027  -0.00016  -0.02742
   D63       -0.00132  -0.00030   0.00000  -0.00155  -0.00095  -0.00227
   D64        3.13111  -0.00012   0.00000  -0.00245  -0.00147   3.12963
   D65       -0.00419   0.00014   0.00000   0.00257   0.00152  -0.00267
   D66        3.07611   0.00018   0.00000  -0.01940  -0.01157   3.06454
   D67       -3.10788  -0.00009   0.00000  -0.00837  -0.00504  -3.11292
   D68       -0.02757  -0.00005   0.00000  -0.03035  -0.01814  -0.04571
   D69       -0.00128   0.00040   0.00000   0.00325   0.00196   0.00069
   D70       -3.13716   0.00010   0.00000  -0.00259  -0.00151  -3.13867
   D71       -3.13371   0.00023   0.00000   0.00416   0.00248  -3.13122
   D72        0.01360  -0.00008   0.00000  -0.00168  -0.00099   0.01261
   D73        0.00330  -0.00033   0.00000  -0.00353  -0.00211   0.00118
   D74       -3.06281  -0.00033   0.00000   0.02468   0.01492  -3.04789
   D75        3.13904  -0.00002   0.00000   0.00246   0.00145   3.14048
   D76        0.07292  -0.00003   0.00000   0.03067   0.01848   0.09141
   D77       -0.42380  -0.00014   0.00000   0.02914   0.01763  -0.40617
   D78       -2.25730  -0.00024   0.00000   0.01305   0.00776  -2.24954
   D79        1.09991  -0.00005   0.00000  -0.00073  -0.00045   1.09945
   D80        2.63567  -0.00011   0.00000  -0.00102  -0.00048   2.63519
   D81        0.80216  -0.00022   0.00000  -0.01712  -0.01035   0.79181
   D82       -2.12381  -0.00003   0.00000  -0.03089  -0.01857  -2.14238
   D83       -1.07530   0.00007   0.00000   0.00136   0.00084  -1.07446
   D84        3.07858   0.00008   0.00000   0.00059   0.00036   3.07895
   D85        1.05373   0.00006   0.00000   0.00015   0.00011   1.05384
   D86        1.05154   0.00002   0.00000   0.00156   0.00093   1.05247
   D87       -1.07777   0.00002   0.00000   0.00079   0.00046  -1.07731
   D88       -3.10263   0.00001   0.00000   0.00035   0.00021  -3.10242
   D89        3.13047  -0.00001   0.00000   0.00196   0.00117   3.13164
   D90        1.00116   0.00000   0.00000   0.00119   0.00070   1.00186
   D91       -1.02370  -0.00001   0.00000   0.00075   0.00044  -1.02325
   D92       -0.00891   0.00004   0.00000   0.03894   0.02335   0.01444
   D93        3.13181   0.00006   0.00000   0.03208   0.01923  -3.13215
   D94        2.12179   0.00005   0.00000   0.04013   0.02408   2.14587
   D95       -1.02068   0.00006   0.00000   0.03328   0.01996  -1.00072
   D96       -2.13934  -0.00004   0.00000   0.04000   0.02400  -2.11534
   D97        1.00137  -0.00003   0.00000   0.03315   0.01988   1.02125
   D98       -3.13981  -0.00002   0.00000  -0.00516  -0.00312   3.14026
   D99       -0.00280   0.00008   0.00000  -0.00239  -0.00144  -0.00424
   D100       0.00254  -0.00004   0.00000   0.00078   0.00046   0.00300
   D101       3.13955   0.00007   0.00000   0.00355   0.00213  -3.14150
   D102       3.13860   0.00005   0.00000   0.00263   0.00160   3.14020
   D103      -0.00399  -0.00005   0.00000   0.00365   0.00220  -0.00179
   D104      -0.00366   0.00006   0.00000  -0.00262  -0.00156  -0.00522
   D105       3.13694  -0.00004   0.00000  -0.00160  -0.00096   3.13597
   D106      -0.00054   0.00000   0.00000   0.00132   0.00080   0.00026
   D107      -3.12043   0.00001   0.00000  -0.01195  -0.00715  -3.12758
   D108      -3.13790  -0.00010   0.00000  -0.00124  -0.00075  -3.13864
   D109       0.02539  -0.00008   0.00000  -0.01450  -0.00870   0.01670
   D110       0.00347  -0.00006   0.00000   0.00356   0.00213   0.00560
   D111      -3.13887  -0.00011   0.00000   0.00127   0.00075  -3.13812
   D112      -3.13712   0.00003   0.00000   0.00254   0.00153  -3.13559
   D113       0.00372  -0.00001   0.00000   0.00025   0.00015   0.00387
   D114      -0.00179   0.00004   0.00000  -0.00297  -0.00178  -0.00358
   D115       3.11851   0.00001   0.00000   0.01007   0.00603   3.12453
   D116       3.14057   0.00009   0.00000  -0.00062  -0.00037   3.14020
   D117      -0.02232   0.00005   0.00000   0.01242   0.00744  -0.01487
   D118      -1.47190  -0.00078   0.00000  -0.00530  -0.00300  -1.47490
   D119       1.05073   0.00066   0.00000   0.04991   0.02971   1.08043
   D120       2.76875   0.00008   0.00000   0.03613   0.02167   2.79042
   D121       1.69519  -0.00076   0.00000  -0.02091  -0.01235   1.68284
   D122      -2.06537   0.00068   0.00000   0.03429   0.02035  -2.04501
   D123      -0.34735   0.00011   0.00000   0.02052   0.01231  -0.33503
   D124      -0.64111   0.00097   0.00000   0.07311   0.04370  -0.59741
   D125       3.14048  -0.00047   0.00000   0.01785   0.01089  -3.13182
   D126       1.41098   0.00003   0.00000   0.03194   0.01916   1.43014
   D127       2.77931   0.00074   0.00000   0.09577   0.05730   2.83661
   D128       0.27771  -0.00071   0.00000   0.04052   0.02448   0.30220
   D129      -1.45179  -0.00021   0.00000   0.05461   0.03276  -1.41903
         Item               Value     Threshold  Converged?
 Maximum Force            0.001432     0.000015     NO 
 RMS     Force            0.000298     0.000010     NO 
 Maximum Displacement     0.295405     0.000060     NO 
 RMS     Displacement     0.057604     0.000040     NO 
 Predicted change in Energy=-3.758777D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384188   -2.648116    3.075848
      2          6           0       -2.447748   -3.699746    2.437409
      3          6           0       -1.500908   -3.091552    1.438496
      4          6           0       -1.474570   -1.836657    0.857782
      5          7           0       -0.368959   -3.745388    0.922750
      6          6           0        0.305775   -2.905168    0.085729
      7          7           0       -0.340866   -1.725128    0.021579
      8          6           0       -2.046027    4.208491    2.700646
      9          6           0       -0.945660    4.817823    1.805132
     10          6           0       -0.365869    3.814289    0.844808
     11          6           0       -0.634770    2.468656    0.667508
     12          7           0        0.641756    4.102490   -0.090999
     13          6           0        0.956348    2.970545   -0.790150
     14          7           0        0.194491    1.953297   -0.350109
     15          6           0        5.226592    0.279526    2.435485
     16          6           0        5.440594   -0.165956    0.974032
     17          6           0        4.161945   -0.238380    0.181472
     18          6           0        2.842254    0.033268    0.515940
     19          7           0        4.117626   -0.631131   -1.164915
     20          6           0        2.826225   -0.600774   -1.609218
     21          7           0        2.024498   -0.195112   -0.602863
     22          1           0       -4.028347   -3.129008    3.818667
     23          1           0       -4.040536   -2.186445    2.326294
     24          1           0       -2.815495   -1.860979    3.587618
     25          1           0       -3.051862   -4.476992    1.946160
     26          1           0       -1.870199   -4.204675    3.225724
     27          1           0       -2.161202   -1.021858    1.008920
     28          1           0       -0.096580   -4.699411    1.137738
     29          1           0        1.218622   -3.161418   -0.426179
     30          1           0       -2.898205    3.853978    2.106569
     31          1           0       -2.423553    4.969002    3.391139
     32          1           0       -1.661179    3.377333    3.305128
     33          1           0       -1.356991    5.669828    1.243604
     34          1           0       -0.140169    5.220919    2.436898
     35          1           0       -1.331052    1.853118    1.212206
     36          1           0        1.065286    5.013882   -0.232941
     37          1           0        1.702371    2.921313   -1.566646
     38          1           0        4.796698    1.287302    2.490739
     39          1           0        4.571023   -0.413530    2.976868
     40          1           0        6.187043    0.302783    2.959734
     41          1           0        5.930505   -1.150512    0.960860
     42          1           0        6.133162    0.530540    0.479115
     43          1           0        2.444869    0.364887    1.460319
     44          1           0        4.922191   -0.896833   -1.723495
     45          1           0        2.520938   -0.861976   -2.610452
     46          8           0       -1.773152    0.299236   -1.237498
     47          1           0       -2.336120   -0.443317   -1.530920
     48          1           0       -2.147703    1.175171   -1.452638
     49         27           0        0.114541    0.042184   -0.715498
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546109   0.000000
     3  C    2.534621   1.504737   0.000000
     4  C    3.037256   2.629335   1.382999   0.000000
     5  N    3.864123   2.572477   1.405277   2.206774   0.000000
     6  C    4.756335   3.707242   2.264690   2.215268   1.364493
     7  N    4.409340   3.764878   2.284834   1.413139   2.212317
     8  C    6.996035   7.922808   7.428379   6.345591   8.320917
     9  C    7.956216   8.672083   7.937313   6.742353   8.627848
    10  C    7.473317   7.958098   7.023634   5.758696   7.560080
    11  C    6.288144   6.668480   5.679836   4.390580   6.224962
    12  N    8.473950   8.764290   7.660588   6.375930   7.977369
    13  C    8.084277   8.154618   6.910426   5.633314   7.056502
    14  N    6.761444   6.834368   5.614623   4.313759   5.866230
    15  C    9.117384   8.644658   7.590614   7.202288   7.056805
    16  C    9.405080   8.766703   7.547138   7.115072   6.823919
    17  C    8.433764   7.794764   6.464411   5.897643   5.777343
    18  C    7.246484   6.753633   5.429426   4.716826   4.975503
    19  N    8.850396   8.093039   6.663284   6.067722   5.846912
    20  C    8.044295   7.334413   5.849497   5.109827   5.148656
    21  N    6.985989   6.444122   4.998501   4.131784   4.545393
    22  H    1.094522   2.175295   3.471969   4.118105   4.707163
    23  H    1.098073   2.199864   2.838506   2.977089   4.228560
    24  H    1.097681   2.199837   2.803779   3.041492   4.078978
    25  H    2.175184   1.100177   2.140706   3.262481   2.963204
    26  H    2.176581   1.099980   2.137663   3.372119   2.787177
    27  H    2.900448   3.048569   2.214533   1.076198   3.261468
    28  H    4.332719   2.866438   2.155876   3.189450   1.015170
    29  H    5.806336   4.683183   3.298142   3.264481   2.163572
    30  H    6.591882   7.574372   7.116119   5.997460   8.096226
    31  H    7.683925   8.721088   8.344856   7.323623   9.287351
    32  H    6.271153   7.173331   6.734722   5.762813   7.620939
    33  H    8.755274   9.508093   8.764729   7.517313   9.472351
    34  H    8.535433   9.214292   8.482075   7.354156   9.096134
    35  H    5.286741   5.795036   4.952760   3.709535   5.687942
    36  H    9.457913   9.767267   8.664706   7.387180   8.950838
    37  H    8.856883   8.780341   7.446236   6.213621   7.411640
    38  H    9.097075   8.795197   7.742185   7.194058   7.380418
    39  H    8.263689   7.768744   6.812249   6.562394   6.302706
    40  H   10.016474   9.531667   8.540507   8.227741   7.969828
    41  H    9.668480   8.881099   7.695562   7.437510   6.813081
    42  H   10.364692   9.765360   8.504057   7.976503   7.794738
    43  H    6.757665   6.435344   5.245627   4.535620   5.010087
    44  H    9.751749   8.915461   7.488069   6.961667   6.566060
    45  H    8.390162   7.630313   6.127009   5.379845   5.398989
    46  O    5.466925   5.472831   4.328107   3.006890   4.795561
    47  H    5.213626   5.134630   4.065484   2.896473   4.560031
    48  H    6.054222   6.243982   5.194413   3.855159   5.746155
    49  Co   5.818343   5.523422   4.131546   2.920706   4.154916
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347127   0.000000
     8  C    7.935547   6.729994   0.000000
     9  C    8.010432   6.808601   1.544033   0.000000
    10  C    6.795470   5.600311   2.534257   1.505144   0.000000
    11  C    5.486445   4.253403   3.025280   2.628578   1.383644
    12  N    7.017933   5.910952   3.876686   2.574278   1.405028
    13  C    5.976153   4.938726   4.767853   3.710197   2.265668
    14  N    4.879243   3.735716   4.406010   3.761717   2.281474
    15  C    6.314909   6.390788   8.270312   7.687014   6.804441
    16  C    5.887167   6.063288   8.841181   8.143281   7.040886
    17  C    4.689453   4.744607   8.041132   7.368113   6.112711
    18  C    3.905536   3.669959   6.789751   6.237169   4.969540
    19  N    4.611460   4.741597   8.738141   8.009316   6.625894
    20  C    3.812577   3.735523   8.089672   7.432772   5.975324
    21  N    3.282160   2.885451   6.846463   6.304744   4.887218
    22  H    5.724469   5.475973   7.682348   8.758391   8.394461
    23  H    4.942379   4.383159   6.709204   7.675262   7.190744
    24  H    4.805818   4.342681   6.182012   7.161001   6.762570
    25  H    4.147958   4.315816   8.776022   9.531503   8.784809
    26  H    4.035239   4.330538   8.431370   9.180323   8.499151
    27  H    3.238072   2.187020   5.498341   6.017755   5.161248
    28  H    2.118471   3.186195   9.251689   9.578314   8.522993
    29  H    1.077499   2.166891   8.645839   8.563361   7.265433
    30  H    7.748247   6.481790   1.097640   2.198248   2.829548
    31  H    8.965351   7.778361   1.094387   2.173118   3.471488
    32  H    7.328250   6.209673   1.097421   2.199311   2.814593
    33  H    8.811130   7.563811   2.175602   1.100191   2.141117
    34  H    8.471136   7.356740   2.174135   1.100196   2.136422
    35  H    5.156495   3.898963   2.876529   3.047878   2.216473
    36  H    7.961768   6.888854   4.351420   2.869858   2.156101
    37  H    6.215199   5.318524   5.823838   4.688038   3.300020
    38  H    6.597671   6.447174   7.443137   6.775641   5.978867
    39  H    5.723573   5.880533   8.076183   7.692451   6.840544
    40  H    7.289730   7.440347   9.116201   8.520220   7.729440
    41  H    5.956699   6.367301   9.765799   9.144149   8.019167
    42  H    6.776229   6.870983   9.239137   8.381458   7.290689
    43  H    4.142279   3.768084   6.039855   5.607426   4.491935
    44  H    5.349579   5.606346   9.705329   8.918529   7.533553
    45  H    4.043633   3.982780   8.647229   7.985913   6.491528
    46  O    4.042408   2.781145   5.555692   5.509988   4.321116
    47  H    3.956497   2.834490   6.295206   6.382963   5.258630
    48  H    5.003528   3.721520   5.144039   5.032583   3.926594
    49  Co   3.060297   1.968266   5.804843   5.503120   4.110247
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207774   0.000000
    13  C    2.215472   1.367143   0.000000
    14  N    1.410252   2.210478   1.344937   0.000000
    15  C    6.501815   6.482198   5.990099   5.990249   0.000000
    16  C    6.629117   6.510205   5.749647   5.810868   1.542756
    17  C    5.529263   5.595455   4.638652   4.563630   2.546031
    18  C    4.247797   4.665740   3.726943   3.383371   3.070890
    19  N    5.962526   5.970103   4.806890   4.768036   3.875820
    20  C    5.155906   5.403479   4.113591   3.877456   4.785009
    21  N    3.972557   4.543496   3.346252   2.833456   4.439622
    22  H    7.264986   9.454625   9.126496   7.812866   9.959177
    23  H    6.001732   8.204747   7.827875   6.498927   9.590235
    24  H    5.659359   7.813308   7.532282   6.254151   8.401449
    25  H    7.464537   9.560352   8.889260   7.560441   9.560162
    26  H    7.252869   9.290832   8.694849   7.414185   8.431903
    27  H    3.824951   5.943513   5.375412   4.030856   7.635980
    28  H    7.203607   8.917869   7.978322   6.823264   7.403386
    29  H    6.027350   7.294483   6.148352   5.216794   6.007748
    30  H    3.018800   4.174014   4.901940   4.383220   8.882411
    31  H    4.107267   4.719349   5.735917   5.472254   9.023811
    32  H    2.972583   4.166899   4.877318   4.339602   7.602241
    33  H    3.331814   2.869269   4.095586   4.331237   8.591828
    34  H    3.309127   2.872726   4.084162   4.307755   7.295169
    35  H    1.077215   3.263432   3.238869   2.185897   6.853853
    36  H    3.190482   1.014968   2.120750   3.184210   6.844785
    37  H    3.264747   2.167398   1.077924   2.165808   5.951153
    38  H    5.849839   5.643952   5.324080   5.449246   1.097029
    39  H    6.382822   6.726469   6.221596   5.985372   1.096901
    40  H    7.515480   7.382070   6.966976   7.042013   1.094461
    41  H    7.502484   7.528034   6.692636   6.652377   2.171410
    42  H    7.042492   6.575667   5.862087   6.162765   2.170774
    43  H    3.812948   4.430291   3.750968   3.296195   2.948935
    44  H    6.922660   6.780884   5.617441   5.688636   4.332850
    45  H    5.638850   5.875789   4.522130   4.295029   5.838242
    46  O    3.103441   4.648761   3.845280   2.719374   7.904910
    47  H    4.025825   5.621875   4.800368   3.679954   8.570267
    48  H    2.908108   4.266655   3.646559   2.703132   8.384504
    49  Co   2.891702   4.141743   3.047869   1.947371   6.009833
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506101   0.000000
    18  C    2.645924   1.388253   0.000000
    19  N    2.557680   1.403202   2.212074   0.000000
    20  C    3.700970   2.263195   2.217784   1.366032   0.000000
    21  N    3.762600   2.277221   1.404494   2.210701   1.349103
    22  H   10.321457   9.416253   8.253070   9.870783   9.101597
    23  H    9.787892   8.699191   7.455019   9.009059   8.071866
    24  H    8.824225   7.932171   6.710701   8.495132   7.773302
    25  H    9.573498   8.550963   7.558345   8.710395   7.887818
    26  H    8.650379   7.834905   6.892772   8.240265   7.643374
    27  H    7.649908   6.425006   5.137207   6.655968   5.648574
    28  H    7.158164   6.241016   5.605500   6.293857   5.734752
    29  H    5.362689   4.192439   3.705373   3.918202   3.246670
    30  H    9.326204   8.384456   7.076778   8.946547   8.149907
    31  H    9.698196   8.988190   7.768974   9.741978   9.142546
    32  H    8.271885   7.532554   6.264443   8.333286   7.753253
    33  H    8.963047   8.154367   7.066396   8.687605   8.059674
    34  H    7.893245   7.307467   6.284636   8.083833   7.685224
    35  H    7.070261   5.967394   4.605771   6.442848   5.591509
    36  H    6.887004   6.111243   5.340875   6.484715   6.043129
    37  H    5.473627   4.369105   3.738623   4.314476   3.697291
    38  H    2.197035   2.839600   3.048324   4.183937   4.925164
    39  H    2.197452   2.830593   3.040466   4.172203   4.910353
    40  H    2.172537   3.480319   4.151190   4.708228   5.743417
    41  H    1.099788   2.137109   3.337152   2.841690   4.067440
    42  H    1.099864   2.136709   3.328470   2.848631   4.071467
    43  H    3.081013   2.224349   1.076911   3.268336   3.240369
    44  H    2.842459   2.154166   3.194729   1.014856   2.119854
    45  H    4.675185   3.297971   3.267879   2.166167   1.078840
    46  O    7.559458   6.126000   4.944416   5.964236   4.701325
    47  H    8.174900   6.723030   5.588589   6.466844   5.165339
    48  H    8.078961   6.669341   5.484425   6.526857   5.283792
    49  Co   5.591483   4.155087   2.992814   4.084118   2.926664
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.049511   0.000000
    23  H    7.023533   1.765149   0.000000
    24  H    6.615193   1.769828   1.788182   0.000000
    25  H    7.113469   2.505368   2.523605   3.097382   0.000000
    26  H    6.775201   2.483193   3.097191   2.552932   1.762886
    27  H    4.560860   3.977561   2.573642   2.789606   3.689124
    28  H    5.274218   5.011222   4.825190   4.631534   3.071923
    29  H    3.078900   6.749108   6.015432   5.837449   5.059225
    30  H    6.925977   7.278090   6.151416   5.904327   8.333931
    31  H    7.899701   8.266554   7.412756   6.844038   9.576509
    32  H    6.451277   6.942599   6.129852   5.371420   8.091428
    33  H    7.017223   9.549168   8.372255   8.020891  10.311359
    34  H    6.577182   9.313887   8.372224   7.657336  10.137467
    35  H    4.330063   6.236235   4.990047   4.651953   6.600770
    36  H    5.309477  10.424361   9.190420   8.770453  10.572421
    37  H    3.277918   9.922153   8.615403   8.357504   9.469818
    38  H    4.410557   9.957340   9.496877   8.310253   9.753130
    39  H    4.398519   9.057131   8.816203   7.551740   8.699566
    40  H    5.501525  10.810604  10.545183   9.280183  10.451360
    41  H    4.314500  10.547997  10.117274   9.159538   9.629081
    42  H    4.310263  11.304918  10.691034   9.770395  10.563724
    43  H    2.178768   7.724742   7.022798   6.095188   7.341245
    44  H    3.185098  10.761519   9.919393   9.434473   9.479948
    45  H    2.172918   9.453367   8.317369   8.239636   8.055256
    46  O    3.881918   6.511802   4.901046   5.388390   5.880742
    47  H    4.465186   6.220503   4.563072   5.332822   5.373351
    48  H    4.472925   7.060414   5.400334   5.921852   6.657047
    49  Co   1.927935   6.912209   5.611056   5.542918   6.126457
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.889630   0.000000
    28  H    2.783914   4.219437   0.000000
    29  H    4.895467   4.249757   2.557540   0.000000
    30  H    8.200683   5.051909   9.052524   8.519323   0.000000
    31  H    9.191839   6.452457  10.196608   9.692321   1.765982
    32  H    7.585304   4.987532   8.507605   8.060470   1.787168
    33  H   10.084542   6.743923  10.446097   9.349485   2.533251
    34  H    9.615460   6.715353  10.005131   8.961423   3.095869
    35  H    6.406387   2.999327   6.668216   5.859242   2.694307
    36  H   10.274300   6.955761   9.878095   8.179021   4.746362
    37  H    9.301063   6.091744   8.284042   6.207600   5.960510
    38  H    8.668883   7.479330   7.849555   6.411096   8.120773
    39  H    7.478238   7.040294   6.598310   5.510917   8.646295
    40  H    9.236183   8.674880   8.235625   6.939042   9.791865
    41  H    8.678047   8.092872   6.996551   5.307491  10.212918
    42  H    9.696386   8.455005   8.160628   6.213116   9.760094
    43  H    6.528198   4.831430   5.675397   4.182987   6.414035
    44  H    9.031785   7.593166   6.916235   4.530761   9.919586
    45  H    8.032227   5.920123   5.968771   3.428485   8.594046
    46  O    6.341528   2.634818   5.782656   4.645974   5.008465
    47  H    6.081986   2.610765   5.500146   4.609199   5.658093
    48  H    7.134902   3.299453   6.740020   5.584959   4.517435
    49  Co   6.124397   3.047099   5.095270   3.400848   5.618761
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766925   0.000000
    33  H    2.498123   3.098056   0.000000
    34  H    2.487545   2.542853   1.762421   0.000000
    35  H    3.956013   2.610084   3.816927   3.776262   0.000000
    36  H    5.030703   4.757083   2.911679   2.936670   4.221530
    37  H    6.767268   5.937643   4.981118   4.971067   4.250261
    38  H    8.154610   6.836346   7.657008   6.312599   6.285230
    39  H    8.835573   7.301967   8.669071   7.364368   6.564009
    40  H    9.803166   8.436038   9.416089   8.030880   7.872684
    41  H   10.636963   9.144978   9.985218   8.923391   7.862263
    42  H   10.069618   8.765975   9.115872   8.073863   7.615847
    43  H    6.973340   5.416436   6.530200   5.587233   4.066199
    44  H   10.701749   9.321818   9.557867   8.964555   7.435295
    45  H    9.719434   8.393803   8.518013   8.340195   6.068137
    46  O    6.607119   5.488413   5.930625   6.355374   2.934460
    47  H    7.316250   6.200022   6.784336   7.255987   3.715981
    48  H    6.158850   5.265223   5.300650   5.960433   2.868437
    49  Co   6.897820   5.517412   6.137903   6.068095   3.014177
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561931   0.000000
    38  H    5.935425   5.357912   0.000000
    39  H    7.214559   6.324070   1.783278   0.000000
    40  H    7.656371   6.888912   1.767001   1.767744   0.000000
    41  H    7.943253   6.391022   3.093377   2.540791   2.484628
    42  H    6.803730   5.434413   2.530900   3.093592   2.491636
    43  H    5.136490   4.031022   2.728317   2.725139   4.031869
    44  H    7.213461   4.997007   4.748258   4.738175   4.997155
    45  H    6.503629   4.009098   5.985033   5.968424   6.769340
    46  O    5.594082   4.366107   7.618330   7.649671   8.998970
    47  H    6.560133   5.256560   8.369341   8.248009   9.662657
    48  H    5.152346   4.229076   7.986708   8.202791   9.470907
    49  Co   5.084738   3.396328   5.809722   5.805297   7.102853
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760421   0.000000
    43  H    3.833477   3.820171   0.000000
    44  H    2.878682   2.890559   4.226787   0.000000
    45  H    4.945974   4.953048   4.252311   2.560063   0.000000
    46  O    8.141306   8.093829   5.007417   6.818679   4.655387
    47  H    8.662919   8.758845   5.697241   7.275014   4.993163
    48  H    8.745926   8.527599   5.498509   7.372243   5.223669
    49  Co   6.169128   6.155436   3.204488   5.001131   3.193604
                   46         47         48         49
    46  O    0.000000
    47  H    0.976941   0.000000
    48  H    0.976645   1.631298   0.000000
    49  Co   1.975334   2.627996   2.635296   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.026106    1.344249    1.647153
      2          6           0       -5.098062   -0.135662    1.205409
      3          6           0       -3.870145   -0.567975    0.450717
      4          6           0       -2.825568    0.164954   -0.082536
      5          7           0       -3.539242   -1.906653    0.180074
      6          6           0       -2.341315   -1.961561   -0.470923
      7          7           0       -1.872306   -0.711280   -0.648632
      8          6           0        1.003189    4.891960    1.723718
      9          6           0        2.314771    4.363731    1.103425
     10          6           0        2.099414    3.128435    0.270885
     11          6           0        0.952654    2.399619    0.009659
     12          7           0        3.118476    2.447413   -0.416011
     13          6           0        2.593403    1.358455   -1.054408
     14          7           0        1.271490    1.299913   -0.813629
     15          6           0        2.838421   -3.076033    2.965115
     16          6           0        2.882109   -3.746000    1.576111
     17          6           0        2.127375   -2.979040    0.522313
     18          6           0        1.419734   -1.785508    0.566733
     19          7           0        2.024197   -3.408333   -0.809616
     20          6           0        1.281336   -2.511874   -1.524153
     21          7           0        0.900565   -1.507182   -0.708258
     22          1           0       -5.921651    1.602893    2.220808
     23          1           0       -4.986975    2.020368    0.782807
     24          1           0       -4.154558    1.530904    2.287831
     25          1           0       -5.988535   -0.286839    0.577243
     26          1           0       -5.226733   -0.777459    2.089432
     27          1           0       -2.689028    1.232342   -0.066948
     28          1           0       -4.107159   -2.710666    0.428277
     29          1           0       -1.857306   -2.874321   -0.776876
     30          1           0        0.283002    5.188832    0.950405
     31          1           0        1.212528    5.777470    2.331774
     32          1           0        0.536607    4.145629    2.379174
     33          1           0        2.772743    5.149661    0.484560
     34          1           0        3.034735    4.138939    1.904394
     35          1           0       -0.044815    2.577028    0.375683
     36          1           0        4.094068    2.726165   -0.442074
     37          1           0        3.166052    0.666471   -1.650353
     38          1           0        3.300495   -2.081223    2.947399
     39          1           0        1.810216   -2.980583    3.335082
     40          1           0        3.393662   -3.683453    3.686636
     41          1           0        2.469417   -4.762849    1.648487
     42          1           0        3.929348   -3.859260    1.259626
     43          1           0        1.256062   -1.134373    1.408737
     44          1           0        2.438516   -4.255333   -1.184936
     45          1           0        1.051002   -2.611863   -2.573364
     46          8           0       -1.091293    1.499063   -2.145017
     47          1           0       -1.961273    1.370331   -2.570431
     48          1           0       -0.647691    2.325426   -2.417374
     49         27           0       -0.143033    0.027764   -1.229580
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1992965      0.1802557      0.1209908
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2196.7838215449 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13272 LenP2D=   52416.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.52D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999853   -0.001925    0.000257    0.017044 Ang=  -1.97 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9150 S= 0.5794
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.19D-02 DF= -9.26D-07 DXR=  5.62D-02 DFR=  3.16D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 LinEq1:  Iter=  0 NonCon=     1 RMS=9.45D-05 Max=2.65D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.83D-05 Max=1.85D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.04D-05 Max=5.22D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.27D-05 Max=8.01D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=9.65D-06 Max=5.22D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.11D-06 Max=4.02D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.61D-06 Max=2.42D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.17D-06 Max=2.91D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.23D-06 Max=2.84D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.00D-06 Max=1.41D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.71D-06 Max=1.10D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.60D-06 Max=1.19D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.62D-06 Max=7.70D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.23D-06 Max=4.56D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.95D-07 Max=3.11D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.98D-07 Max=3.74D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.05D-07 Max=2.96D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.79D-07 Max=2.18D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.70D-07 Max=1.32D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.91D-07 Max=1.20D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.71D-07 Max=1.17D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.50D-08 Max=3.95D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.38D-08 Max=3.11D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.35D-08 Max=2.86D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.37D-08 Max=1.34D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.70D-08 Max=1.21D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.05D-08 Max=6.79D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=7.51D-09 Max=2.77D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.50D-09 Max=2.03D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=2.67D-09 Max=1.32D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.86D-05 Max=2.36D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.81D-05 Max=8.49D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.74D-05 Max=1.41D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.22D-05 Max=7.13D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.08D-05 Max=1.04D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.05D-06 Max=2.17D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.44D-06 Max=3.32D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.44D-06 Max=2.52D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.77D-06 Max=2.76D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.16D-06 Max=2.64D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.65D-06 Max=2.45D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.23D-06 Max=1.48D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.88D-06 Max=1.11D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.38D-06 Max=5.13D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.05D-06 Max=3.34D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.40D-07 Max=3.97D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.98D-07 Max=2.52D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.33D-07 Max=3.09D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=5.15D-07 Max=3.18D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.44D-07 Max=2.02D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.05D-07 Max=8.21D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.72D-07 Max=6.05D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.77D-08 Max=3.11D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.87D-08 Max=2.62D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.41D-08 Max=2.11D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.84D-08 Max=5.78D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.42D-08 Max=3.73D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=5.88D-09 Max=1.29D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
     Minimum is close to point  2 DX=  3.18D-02 DF= -1.89D-08 DXR=  3.09D-02 DFR=  9.53D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.51D-07 Max=6.61D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=7.12D-07 Max=4.51D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.92D-07 Max=3.79D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.67D-07 Max=1.73D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.36D-07 Max=1.62D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.92D-07 Max=1.50D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.67D-07 Max=1.38D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.14D-07 Max=1.25D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.93D-07 Max=8.43D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.27D-07 Max=5.33D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.23D-07 Max=4.63D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=6.08D-08 Max=2.86D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.86D-08 Max=2.85D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.37D-08 Max=2.51D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.71D-08 Max=1.47D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.76D-08 Max=9.15D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.84D-08 Max=9.17D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.21D-08 Max=7.96D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=9.99D-09 Max=4.60D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=7.22D-09 Max=2.10D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=3.64D-09 Max=1.59D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.93D-09 Max=1.45D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.35D-09 Max=1.18D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.54D-09 Max=6.50D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=8.57D-10 Max=3.06D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.96D-10 Max=1.10D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=3.04D-10 Max=1.12D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=2.04D-10 Max=1.18D-08 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.49D-10 Max=8.59D-09 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=9.22D-11 Max=4.47D-09 NDo=     1
 Linear equations converged to 4.861D-10 4.861D-09 after    29 iterations.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.94D-08 Max=1.10D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.60D-08 Max=6.31D-07 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.72D-08 Max=8.74D-07 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.63D-08 Max=6.03D-07 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.39D-08 Max=8.26D-07 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.28D-08 Max=5.45D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.10D-08 Max=5.18D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.06D-09 Max=3.92D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.92D-09 Max=2.84D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.38D-09 Max=1.58D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.38D-09 Max=1.53D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.79D-09 Max=1.34D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.25D-09 Max=9.45D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.93D-09 Max=8.79D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.26D-09 Max=7.81D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.01D-09 Max=5.66D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.13D-09 Max=5.37D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.72D-10 Max=2.51D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.96D-10 Max=2.35D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.06D-10 Max=2.33D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.73D-10 Max=9.17D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.23D-10 Max=4.82D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.70D-11 Max=5.00D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.55D-11 Max=4.90D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.26D-11 Max=2.88D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.47D-11 Max=1.02D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.69D-11 Max=6.51D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.06D-11 Max=4.33D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=7.99D-12 Max=3.61D-10 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=4.24D-12 Max=2.23D-10 NDo=     1
 Linear equations converged to 2.317D-11 2.317D-10 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54049809     a.u. after   12 cycles
            Convg  =    0.4596D-07                   142 Fock formations.
              S**2 =  0.8480                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8480 S= 0.5478
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8480,   after     0.7503
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13272 LenP2D=   52416.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000393960   -0.000322236   -0.000164380
      3        6           0.001243792    0.000236663    0.000312598
      4        6           0.000644816    0.000204043    0.000003036
      5        7          -0.000451733   -0.000164543    0.000114230
      6        6           0.000073652    0.000391609    0.000518674
      7        7           0.000212239   -0.002796952   -0.004048584
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000611718    0.000169980   -0.000454696
     10        6           0.000835468    0.000501294   -0.000177397
     11        6           0.000175939   -0.000490004   -0.000128576
     12        7          -0.000806124    0.000085610    0.000174669
     13        6           0.000124646    0.000183138    0.000396893
     14        7           0.001107168    0.000600739   -0.003839881
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000033063   -0.000063717   -0.000210127
     17        6          -0.000544293    0.000746796    0.000621323
     18        6           0.000340638   -0.000167058   -0.000115101
     19        7           0.000170146   -0.000472049   -0.000019716
     20        6          -0.000123585    0.000299185    0.000285844
     21        7          -0.000229449   -0.001296914   -0.001276685
     22        1          -0.000064419    0.000009019   -0.000110909
     23        1           0.000416771    0.000008923    0.000433805
     24        1          -0.000220230   -0.000477261   -0.000360878
     25        1           0.000237807    0.000099768    0.000451585
     26        1          -0.000262540    0.000343915   -0.000422124
     27        1          -0.000039763    0.000062807    0.000098242
     28        1          -0.000113689    0.000092701    0.000131868
     29        1          -0.000329309    0.000053246   -0.000311090
     30        1           0.000405119   -0.000121529    0.000127768
     31        1           0.000007105   -0.000014960    0.000058011
     32        1           0.000001466    0.000229880   -0.000200972
     33        1           0.000129525   -0.000387140    0.000295092
     34        1          -0.000373535    0.000045905   -0.000176103
     35        1          -0.000278329    0.000047838   -0.000235899
     36        1          -0.000109661    0.000010601    0.000021939
     37        1          -0.000021429   -0.000013523    0.000125490
     38        1          -0.000110103   -0.000054404   -0.000036539
     39        1          -0.000004400   -0.000028765   -0.000026802
     40        1          -0.000039558   -0.000037360   -0.000034743
     41        1          -0.000060678    0.000006859    0.000009879
     42        1          -0.000001969   -0.000076155   -0.000048977
     43        1          -0.000034301    0.000118536   -0.000086768
     44        1           0.000044202    0.000010745    0.000032793
     45        1          -0.000003023    0.000105017   -0.000047538
     46        8           0.000067171   -0.001039230   -0.001116183
     47        1          -0.000269723    0.000390232    0.000364516
     48        1           0.000230528   -0.000092354    0.000331828
     49       27          -0.001351432    0.002936530    0.008201100
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008201100 RMS     0.000958087

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003756141 RMS     0.000482219
 Search for a local minimum.
 Step number  38 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   36   33   37   38
 DE= -4.88D-04 DEPred=-3.76D-04 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 3.93D-01 DXNew= 1.2613D+00 1.1780D+00
 Trust test= 1.30D+00 RLast= 3.93D-01 DXMaxT set to 1.18D+00
 ITU=  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---   -0.06688   0.00019   0.00078   0.00186   0.00230
     Eigenvalues ---    0.00243   0.00256   0.00423   0.00712   0.00819
     Eigenvalues ---    0.01056   0.01216   0.01453   0.01490   0.01532
     Eigenvalues ---    0.01783   0.01845   0.01858   0.01875   0.01897
     Eigenvalues ---    0.01984   0.02058   0.02126   0.02217   0.02240
     Eigenvalues ---    0.02280   0.02466   0.02656   0.03222   0.03599
     Eigenvalues ---    0.03612   0.03999   0.04120   0.04153   0.04580
     Eigenvalues ---    0.04861   0.05296   0.05307   0.05325   0.05331
     Eigenvalues ---    0.05386   0.05406   0.05572   0.05588   0.05620
     Eigenvalues ---    0.05706   0.07857   0.08840   0.09390   0.09465
     Eigenvalues ---    0.09509   0.09734   0.11570   0.12125   0.12201
     Eigenvalues ---    0.12889   0.12945   0.13275   0.13690   0.15910
     Eigenvalues ---    0.15951   0.15979   0.15990   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16001   0.16005   0.16007   0.16010
     Eigenvalues ---    0.16027   0.16039   0.16064   0.16088   0.16119
     Eigenvalues ---    0.16241   0.16287   0.16432   0.20517   0.22073
     Eigenvalues ---    0.22289   0.22559   0.22805   0.22938   0.23483
     Eigenvalues ---    0.23559   0.24025   0.24270   0.24354   0.24719
     Eigenvalues ---    0.25204   0.27129   0.27777   0.28026   0.30101
     Eigenvalues ---    0.31749   0.32095   0.32236   0.33711   0.33719
     Eigenvalues ---    0.33793   0.33802   0.33976   0.34012   0.34024
     Eigenvalues ---    0.34042   0.34086   0.34106   0.34194   0.34237
     Eigenvalues ---    0.34329   0.34465   0.36009   0.36137   0.36197
     Eigenvalues ---    0.36333   0.36362   0.36406   0.38690   0.39547
     Eigenvalues ---    0.40064   0.42551   0.42814   0.42875   0.45088
     Eigenvalues ---    0.45407   0.45433   0.45572   0.45591   0.45771
     Eigenvalues ---    0.47436   0.49432   0.49672   0.50103   0.50755
     Eigenvalues ---    0.54257   0.54766   0.549511000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.76940921D-02 EMin=-6.68836097D-02
 I=     1 Eig=   -6.69D-02 Dot1=  4.44D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.44D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  7.88D-05.
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.15067348 RMS(Int)=  0.00594245
 Iteration  2 RMS(Cart)=  0.02350126 RMS(Int)=  0.00119792
 Iteration  3 RMS(Cart)=  0.00019276 RMS(Int)=  0.00119635
 New curvilinear step failed, DQL= 7.84D-05 SP=-1.53D-03.
 ITry= 1 IFail=1 DXMaxC= 5.94D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08334960 RMS(Int)=  0.00144293
 Iteration  2 RMS(Cart)=  0.00423452 RMS(Int)=  0.00029494
 New curvilinear step failed, DQL= 6.03D-05 SP=-1.41D-03.
 ITry= 2 IFail=1 DXMaxC= 3.03D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04168520 RMS(Int)=  0.00036104
 Iteration  2 RMS(Cart)=  0.00105952 RMS(Int)=  0.00007317
 New curvilinear step failed, DQL= 1.29D-05 SP=-3.68D-03.
 ITry= 3 IFail=1 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02084260 RMS(Int)=  0.00009027
 Iteration  2 RMS(Cart)=  0.00026495 RMS(Int)=  0.00001822
 Iteration  3 RMS(Cart)=  0.00000056 RMS(Int)=  0.00001822
 ITry= 4 IFail=0 DXMaxC= 7.68D-02 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39519   0.00030   0.00000   0.00000   0.00000  -6.39519
    Y1       -5.00421  -0.00029   0.00000   0.00000   0.00000  -5.00421
    Z1        5.81251   0.00006   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00078   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95290   0.00026   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00044   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00028   0.00000   0.00000   0.00000   9.87683
   Y15        0.52823  -0.00010   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00016   0.00000   0.00000   0.00000   4.60240
    R1        2.92172  -0.00005   0.00000   0.00528   0.00067   2.92239
    R2        2.06835  -0.00004   0.00000  -0.00213  -0.00028   2.06807
    R3        2.07506  -0.00054   0.00000  -0.00924  -0.00116   2.07390
    R4        2.07432  -0.00062   0.00000  -0.00963  -0.00119   2.07313
    R5        2.84354   0.00024   0.00000  -0.00390  -0.00048   2.84306
    R6        2.07903  -0.00040   0.00000  -0.00893  -0.00112   2.07792
    R7        2.07866  -0.00060   0.00000  -0.00776  -0.00097   2.07769
    R8        2.61349  -0.00031   0.00000  -0.00757  -0.00094   2.61255
    R9        2.65559  -0.00043   0.00000  -0.01038  -0.00130   2.65429
   R10        2.67044  -0.00061   0.00000  -0.01941  -0.00242   2.66803
   R11        2.03372   0.00009   0.00000   0.00215   0.00027   2.03399
   R12        2.57852   0.00038   0.00000   0.02002   0.00250   2.58102
   R13        1.91839  -0.00009   0.00000  -0.00174  -0.00022   1.91818
   R14        2.54570  -0.00034   0.00000  -0.00625  -0.00078   2.54492
   R15        2.03618  -0.00014   0.00000  -0.00255  -0.00032   2.03586
   R16        3.71948   0.00034   0.00000   0.00877   0.00111   3.72059
   R17        2.91780   0.00058   0.00000   0.01596   0.00200   2.91980
   R18        2.07424  -0.00034   0.00000  -0.00555  -0.00070   2.07354
   R19        2.06809   0.00002   0.00000   0.00052   0.00006   2.06815
   R20        2.07382  -0.00028   0.00000  -0.00464  -0.00057   2.07325
   R21        2.84431  -0.00017   0.00000  -0.00477  -0.00059   2.84372
   R22        2.07906  -0.00050   0.00000  -0.00899  -0.00112   2.07794
   R23        2.07907  -0.00036   0.00000  -0.00743  -0.00093   2.07814
   R24        2.61471  -0.00008   0.00000  -0.00461  -0.00057   2.61414
   R25        2.65512  -0.00063   0.00000  -0.00890  -0.00111   2.65401
   R26        2.66499  -0.00047   0.00000  -0.01321  -0.00164   2.66335
   R27        2.03564   0.00003   0.00000   0.00065   0.00008   2.03572
   R28        2.58353   0.00040   0.00000   0.01869   0.00234   2.58586
   R29        1.91801  -0.00004   0.00000  -0.00032  -0.00004   1.91797
   R30        2.54156   0.00014   0.00000  -0.00277  -0.00035   2.54122
   R31        2.03698  -0.00010   0.00000  -0.00268  -0.00034   2.03665
   R32        3.68000  -0.00005   0.00000  -0.00830  -0.00103   3.67897
   R33        2.91539   0.00003   0.00000   0.00223   0.00027   2.91566
   R34        2.07308  -0.00001   0.00000  -0.00050  -0.00005   2.07303
   R35        2.07284   0.00001   0.00000   0.00001   0.00002   2.07286
   R36        2.06823  -0.00005   0.00000  -0.00127  -0.00018   2.06805
   R37        2.84612  -0.00008   0.00000   0.00178   0.00024   2.84636
   R38        2.07830  -0.00003   0.00000  -0.00119  -0.00015   2.07815
   R39        2.07844  -0.00003   0.00000  -0.00154  -0.00019   2.07825
   R40        2.62342  -0.00052   0.00000  -0.00354  -0.00041   2.62301
   R41        2.65167   0.00017   0.00000   0.00192   0.00023   2.65190
   R42        2.65411   0.00009   0.00000   0.00075   0.00012   2.65423
   R43        2.03507  -0.00003   0.00000  -0.00004  -0.00001   2.03506
   R44        2.58143   0.00014   0.00000   0.00235   0.00028   2.58171
   R45        1.91780   0.00001   0.00000  -0.00005  -0.00001   1.91779
   R46        2.54943  -0.00035   0.00000  -0.00583  -0.00073   2.54870
   R47        2.03871   0.00002   0.00000  -0.00005  -0.00001   2.03871
   R48        3.64327  -0.00029   0.00000  -0.02075  -0.00257   3.64070
   R49        1.84615  -0.00025   0.00000  -0.00775  -0.00097   1.84518
   R50        1.84559  -0.00024   0.00000  -0.00155  -0.00019   1.84540
   R51        3.73284  -0.00001   0.00000  -0.04073  -0.00509   3.72775
    A1        1.91544   0.00005   0.00000   0.00133   0.00017   1.91561
    A2        1.94564   0.00022   0.00000   0.00367   0.00046   1.94610
    A3        1.94602  -0.00024   0.00000  -0.00555  -0.00070   1.94532
    A4        1.87152  -0.00006   0.00000   0.00475   0.00060   1.87212
    A5        1.87922   0.00011   0.00000   0.00012   0.00001   1.87923
    A6        1.90333  -0.00008   0.00000  -0.00405  -0.00051   1.90281
    A7        1.96094   0.00008   0.00000  -0.01917  -0.00237   1.95857
    A8        1.90957  -0.00008   0.00000   0.01379   0.00171   1.91128
    A9        1.91166   0.00001   0.00000  -0.00327  -0.00041   1.91125
   A10        1.91203   0.00010   0.00000   0.00130   0.00016   1.91218
   A11        1.90806  -0.00006   0.00000   0.01176   0.00146   1.90952
   A12        1.85878  -0.00005   0.00000  -0.00357  -0.00044   1.85833
   A13        2.28826  -0.00037   0.00000  -0.03880  -0.00484   2.28343
   A14        2.16812   0.00033   0.00000   0.03693   0.00461   2.17273
   A15        1.82630   0.00005   0.00000   0.00216   0.00026   1.82656
   A16        1.91278   0.00016   0.00000   0.00755   0.00094   1.91372
   A17        2.23427  -0.00013   0.00000  -0.01245  -0.00156   2.23272
   A18        2.13555  -0.00003   0.00000   0.00460   0.00057   2.13612
   A19        1.91447  -0.00017   0.00000  -0.00797  -0.00099   1.91347
   A20        2.18419  -0.00007   0.00000  -0.00211  -0.00027   2.18392
   A21        2.18452   0.00024   0.00000   0.01007   0.00126   2.18578
   A22        1.90842  -0.00009   0.00000  -0.00210  -0.00026   1.90816
   A23        2.16992   0.00021   0.00000   0.00605   0.00076   2.17068
   A24        2.20478  -0.00013   0.00000  -0.00402  -0.00050   2.20428
   A25        1.86271   0.00005   0.00000   0.00028   0.00003   1.86274
   A26        2.06926  -0.00125   0.00000  -0.09362  -0.01168   2.05758
   A27        2.33686   0.00116   0.00000   0.08835   0.01103   2.34789
   A28        1.94641  -0.00003   0.00000  -0.00270  -0.00034   1.94607
   A29        1.91510   0.00012   0.00000   0.00477   0.00060   1.91569
   A30        1.94812  -0.00021   0.00000  -0.01165  -0.00146   1.94666
   A31        1.87350   0.00009   0.00000   0.00650   0.00082   1.87432
   A32        1.90262   0.00002   0.00000   0.00174   0.00021   1.90283
   A33        1.87523   0.00003   0.00000   0.00222   0.00028   1.87551
   A34        1.96216  -0.00020   0.00000  -0.01890  -0.00234   1.95981
   A35        1.91260   0.00012   0.00000   0.00705   0.00087   1.91347
   A36        1.91060  -0.00011   0.00000  -0.00739  -0.00092   1.90968
   A37        1.91209   0.00000   0.00000   0.00656   0.00081   1.91290
   A38        1.90565   0.00026   0.00000   0.01684   0.00210   1.90775
   A39        1.85779  -0.00006   0.00000  -0.00329  -0.00041   1.85738
   A40        2.28540  -0.00058   0.00000  -0.03989  -0.00497   2.28042
   A41        2.17056   0.00057   0.00000   0.04222   0.00527   2.17583
   A42        1.82711   0.00001   0.00000  -0.00232  -0.00029   1.82681
   A43        1.91090   0.00027   0.00000   0.01258   0.00157   1.91247
   A44        2.23514  -0.00011   0.00000  -0.00712  -0.00089   2.23425
   A45        2.13665  -0.00015   0.00000  -0.00508  -0.00064   2.13601
   A46        1.91325  -0.00002   0.00000  -0.00508  -0.00063   1.91262
   A47        2.18535  -0.00007   0.00000   0.00006   0.00001   2.18535
   A48        2.18454   0.00009   0.00000   0.00509   0.00064   2.18518
   A49        1.90558  -0.00009   0.00000   0.00105   0.00013   1.90571
   A50        2.17179   0.00004   0.00000  -0.00025  -0.00003   2.17176
   A51        2.20581   0.00004   0.00000  -0.00080  -0.00010   2.20571
   A52        1.86793  -0.00017   0.00000  -0.00623  -0.00078   1.86715
   A53        2.05996  -0.00175   0.00000  -0.11810  -0.01475   2.04521
   A54        2.35200   0.00193   0.00000   0.12405   0.01550   2.36750
   A55        1.94694  -0.00003   0.00000  -0.00264  -0.00033   1.94661
   A56        1.94766  -0.00006   0.00000  -0.00427  -0.00054   1.94712
   A57        1.91576   0.00000   0.00000   0.00278   0.00036   1.91612
   A58        1.89796   0.00001   0.00000   0.00041   0.00004   1.89800
   A59        1.87574   0.00007   0.00000   0.00371   0.00047   1.87621
   A60        1.87705   0.00002   0.00000   0.00039   0.00005   1.87710
   A61        1.97645   0.00023   0.00000   0.00884   0.00116   1.97761
   A62        1.90884  -0.00009   0.00000  -0.00455  -0.00058   1.90825
   A63        1.90790   0.00001   0.00000   0.00026   0.00002   1.90791
   A64        1.90587  -0.00007   0.00000  -0.00141  -0.00019   1.90568
   A65        1.90524  -0.00011   0.00000  -0.00363  -0.00047   1.90478
   A66        1.85565   0.00002   0.00000  -0.00005   0.00000   1.85565
   A67        2.30616   0.00052   0.00000   0.01587   0.00203   2.30819
   A68        2.14742  -0.00047   0.00000  -0.01272  -0.00164   2.14579
   A69        1.82959  -0.00006   0.00000  -0.00314  -0.00040   1.82920
   A70        1.90683   0.00012   0.00000   0.00314   0.00038   1.90722
   A71        2.24249   0.00001   0.00000  -0.00087  -0.00010   2.24239
   A72        2.13386  -0.00012   0.00000  -0.00227  -0.00028   2.13358
   A73        1.91317  -0.00002   0.00000   0.00059   0.00008   1.91325
   A74        2.18506  -0.00004   0.00000  -0.00335  -0.00042   2.18464
   A75        2.18496   0.00006   0.00000   0.00276   0.00034   2.18530
   A76        1.90272  -0.00008   0.00000  -0.00005   0.00001   1.90273
   A77        2.17001   0.00005   0.00000  -0.00009  -0.00002   2.16999
   A78        2.21046   0.00003   0.00000   0.00014   0.00001   2.21047
   A79        1.87245   0.00005   0.00000  -0.00051  -0.00007   1.87238
   A80        2.21848  -0.00075   0.00000  -0.01553  -0.00187   2.21660
   A81        2.19217   0.00070   0.00000   0.01588   0.00192   2.19410
   A82        1.97636  -0.00009   0.00000   0.00198   0.00025   1.97661
   A83        2.13075   0.00067   0.00000   0.00929   0.00116   2.13191
   A84        2.14292  -0.00050   0.00000  -0.01162  -0.00145   2.14147
   A85        2.53294   0.00376   0.00000   0.29002   0.03627   2.56921
   A86        1.66777  -0.00070   0.00000  -0.02802  -0.00362   1.66415
   A87        1.56549   0.00042   0.00000   0.00214   0.00035   1.56584
   A88        1.64001  -0.00011   0.00000  -0.01546  -0.00204   1.63797
   A89        1.53190  -0.00018   0.00000  -0.00737  -0.00083   1.53106
   A90        2.93229  -0.00026   0.00000  -0.01430  -0.00183   2.93046
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    D2        1.04856  -0.00011   0.00000  -0.00375  -0.00046   1.04809
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    D5       -1.02225  -0.00021   0.00000  -0.01280  -0.00161  -1.02386
    D6       -3.05366  -0.00011   0.00000  -0.01451  -0.00182  -3.05548
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    D8        3.12918  -0.00009   0.00000  -0.00624  -0.00078   3.12841
    D9        1.09777   0.00001   0.00000  -0.00795  -0.00098   1.09678
   D10       -0.20471  -0.00003   0.00000  -0.01901  -0.00237  -0.20709
   D11        2.89719   0.00019   0.00000  -0.00792  -0.00098   2.89621
   D12        1.92156  -0.00002   0.00000  -0.01344  -0.00168   1.91988
   D13       -1.25972   0.00021   0.00000  -0.00234  -0.00028  -1.26001
   D14       -2.33087  -0.00005   0.00000  -0.01030  -0.00129  -2.33216
   D15        0.77104   0.00017   0.00000   0.00080   0.00010   0.77114
   D16        3.09418   0.00025   0.00000   0.00091   0.00012   3.09430
   D17       -0.01088   0.00018   0.00000   0.01040   0.00129  -0.00959
   D18       -0.01350   0.00005   0.00000  -0.00940  -0.00117  -0.01467
   D19       -3.11856  -0.00002   0.00000   0.00009   0.00000  -3.11856
   D20       -3.09810  -0.00018   0.00000  -0.00870  -0.00110  -3.09921
   D21        0.04716  -0.00015   0.00000  -0.00711  -0.00090   0.04626
   D22        0.01258  -0.00002   0.00000  -0.00112  -0.00014   0.01244
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   D24        0.00975  -0.00006   0.00000   0.01645   0.00206   0.01180
   D25       -2.97541  -0.00001   0.00000   0.03274   0.00404  -2.97137
   D26        3.11727  -0.00001   0.00000   0.00718   0.00091   3.11818
   D27        0.13211   0.00005   0.00000   0.02346   0.00290   0.13501
   D28       -0.00698  -0.00002   0.00000   0.01156   0.00145  -0.00553
   D29        3.12364   0.00008   0.00000   0.00497   0.00062   3.12426
   D30        3.13095  -0.00006   0.00000   0.00995   0.00124   3.13219
   D31       -0.02162   0.00004   0.00000   0.00335   0.00041  -0.02120
   D32       -0.00160   0.00005   0.00000  -0.01688  -0.00211  -0.00371
   D33        2.94895  -0.00036   0.00000  -0.06315  -0.00791   2.94104
   D34       -3.13194  -0.00006   0.00000  -0.01020  -0.00127  -3.13322
   D35       -0.18140  -0.00047   0.00000  -0.05647  -0.00707  -0.18847
   D36        0.67243  -0.00058   0.00000  -0.10352  -0.01297   0.65947
   D37        2.50740  -0.00001   0.00000  -0.03219  -0.00399   2.50342
   D38       -0.82266  -0.00043   0.00000  -0.06058  -0.00755  -0.83021
   D39       -2.26060  -0.00027   0.00000  -0.06370  -0.00799  -2.26859
   D40       -0.42563   0.00030   0.00000   0.00763   0.00099  -0.42464
   D41        2.52749  -0.00012   0.00000  -0.02075  -0.00257   2.52492
   D42       -1.08499   0.00021   0.00000   0.01112   0.00140  -1.08359
   D43        1.04573   0.00016   0.00000   0.01168   0.00147   1.04720
   D44        3.07708   0.00009   0.00000   0.00751   0.00094   3.07803
   D45        3.12466   0.00005   0.00000   0.00164   0.00020   3.12487
   D46       -1.02780  -0.00001   0.00000   0.00219   0.00027  -1.02753
   D47        1.00355  -0.00008   0.00000  -0.00197  -0.00025   1.00330
   D48        1.04790   0.00006   0.00000   0.00309   0.00039   1.04829
   D49       -3.10456   0.00001   0.00000   0.00365   0.00046  -3.10411
   D50       -1.07321  -0.00006   0.00000  -0.00052  -0.00007  -1.07328
   D51       -0.02933   0.00025   0.00000   0.01190   0.00148  -0.02785
   D52        3.13207   0.00011   0.00000   0.01143   0.00142   3.13348
   D53       -2.16034   0.00024   0.00000   0.01106   0.00138  -2.15896
   D54        1.00106   0.00009   0.00000   0.01059   0.00132   1.00237
   D55        2.09460   0.00017   0.00000   0.00176   0.00022   2.09482
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   D57       -3.12171  -0.00001   0.00000   0.00193   0.00024  -3.12147
   D58       -0.01372   0.00016   0.00000   0.01470   0.00184  -0.01188
   D59        0.00298   0.00012   0.00000   0.00284   0.00035   0.00334
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   D61        3.12386  -0.00011   0.00000  -0.00455  -0.00056   3.12330
   D62       -0.02742   0.00004   0.00000   0.00301   0.00038  -0.02704
   D63       -0.00227  -0.00021   0.00000  -0.00440  -0.00055  -0.00282
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   D68       -0.04571   0.00001   0.00000  -0.00822  -0.00101  -0.04672
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   D73        0.00118  -0.00015   0.00000  -0.00257  -0.00032   0.00086
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   D75        3.14048  -0.00004   0.00000  -0.00722  -0.00090   3.13958
   D76        0.09141   0.00003   0.00000   0.00521   0.00065   0.09206
   D77       -0.40617   0.00006   0.00000   0.05585   0.00703  -0.39914
   D78       -2.24954  -0.00027   0.00000  -0.00726  -0.00096  -2.25050
   D79        1.09945   0.00003   0.00000   0.01050   0.00129   1.10074
   D80        2.63519   0.00007   0.00000   0.04851   0.00611   2.64130
   D81        0.79181  -0.00026   0.00000  -0.01460  -0.00187   0.78994
   D82       -2.14238   0.00005   0.00000   0.00316   0.00037  -2.14201
   D83       -1.07446   0.00006   0.00000   0.00488   0.00062  -1.07384
   D84        3.07895   0.00006   0.00000   0.00396   0.00050   3.07945
   D85        1.05384   0.00007   0.00000   0.00643   0.00082   1.05466
   D86        1.05247   0.00000   0.00000   0.00050   0.00005   1.05252
   D87       -1.07731   0.00000   0.00000  -0.00042  -0.00007  -1.07738
   D88       -3.10242   0.00002   0.00000   0.00205   0.00025  -3.10217
   D89        3.13164  -0.00001   0.00000   0.00010   0.00001   3.13165
   D90        1.00186  -0.00001   0.00000  -0.00082  -0.00011   1.00175
   D91       -1.02325   0.00000   0.00000   0.00165   0.00021  -1.02304
   D92        0.01444  -0.00001   0.00000  -0.00839  -0.00105   0.01339
   D93       -3.13215   0.00006   0.00000  -0.00597  -0.00075  -3.13290
   D94        2.14587  -0.00001   0.00000  -0.00923  -0.00115   2.14472
   D95       -1.00072   0.00005   0.00000  -0.00681  -0.00085  -1.00156
   D96       -2.11534  -0.00009   0.00000  -0.01210  -0.00152  -2.11686
   D97        1.02125  -0.00003   0.00000  -0.00968  -0.00121   1.02004
   D98        3.14026   0.00000   0.00000   0.00336   0.00042   3.14067
   D99       -0.00424   0.00007   0.00000   0.00396   0.00049  -0.00374
   D100       0.00300  -0.00005   0.00000   0.00130   0.00016   0.00316
   D101      -3.14150   0.00001   0.00000   0.00189   0.00024  -3.14126
   D102       3.14020   0.00008   0.00000   0.00143   0.00018   3.14038
   D103      -0.00179  -0.00005   0.00000  -0.00455  -0.00057  -0.00235
   D104      -0.00522   0.00013   0.00000   0.00334   0.00042  -0.00480
   D105       3.13597   0.00001   0.00000  -0.00263  -0.00033   3.13564
   D106       0.00026  -0.00005   0.00000  -0.00548  -0.00068  -0.00042
   D107      -3.12758   0.00001   0.00000   0.00730   0.00092  -3.12667
   D108      -3.13864  -0.00010   0.00000  -0.00604  -0.00076  -3.13940
   D109       0.01670  -0.00005   0.00000   0.00675   0.00084   0.01754
   D110       0.00560  -0.00017   0.00000  -0.00692  -0.00087   0.00474
   D111      -3.13812  -0.00012   0.00000  -0.00655  -0.00082  -3.13894
   D112      -3.13559  -0.00004   0.00000  -0.00094  -0.00012  -3.13571
   D113       0.00387   0.00001   0.00000  -0.00057  -0.00007   0.00380
   D114      -0.00358   0.00013   0.00000   0.00754   0.00094  -0.00263
   D115       3.12453   0.00006   0.00000  -0.00532  -0.00067   3.12386
   D116       3.14020   0.00008   0.00000   0.00716   0.00090   3.14110
   D117      -0.01487   0.00001   0.00000  -0.00569  -0.00071  -0.01559
   D118      -1.47490  -0.00203   0.00000  -0.17946  -0.02242  -1.49732
   D119       1.08043   0.00166   0.00000   0.11046   0.01378   1.09422
   D120       2.79042   0.00003   0.00000  -0.00950  -0.00119   2.78922
   D121       1.68284  -0.00195   0.00000  -0.16425  -0.02052   1.66232
   D122      -2.04501   0.00174   0.00000   0.12566   0.01569  -2.02933
   D123      -0.33503   0.00010   0.00000   0.00570   0.00071  -0.33432
   D124      -0.59741   0.00216   0.00000   0.16001   0.02001  -0.57740
   D125      -3.13182  -0.00159   0.00000  -0.13117  -0.01640   3.13497
   D126       1.43014   0.00002   0.00000  -0.01134  -0.00142   1.42872
   D127       2.83661   0.00183   0.00000   0.16118   0.02015   2.85676
   D128       0.30220  -0.00192   0.00000  -0.12999  -0.01625   0.28594
   D129      -1.41903  -0.00031   0.00000  -0.01016  -0.00127  -1.42031
         Item               Value     Threshold  Converged?
 Maximum Force            0.003739     0.000015     NO 
 RMS     Force            0.000486     0.000010     NO 
 Maximum Displacement     0.076809     0.000060     NO 
 RMS     Displacement     0.020833     0.000040     NO 
 Predicted change in Energy=-7.430518D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384188   -2.648116    3.075848
      2          6           0       -2.466530   -3.708973    2.424672
      3          6           0       -1.517028   -3.104265    1.426549
      4          6           0       -1.483899   -1.844024    0.859092
      5          7           0       -0.395055   -3.762288    0.896400
      6          6           0        0.280945   -2.917615    0.062729
      7          7           0       -0.355670   -1.731725    0.017761
      8          6           0       -2.046027    4.208491    2.700646
      9          6           0       -0.955666    4.830319    1.799673
     10          6           0       -0.372034    3.831160    0.837603
     11          6           0       -0.635403    2.483841    0.667289
     12          7           0        0.628589    4.119829   -0.104667
     13          6           0        0.944658    2.984724   -0.800439
     14          7           0        0.189590    1.966506   -0.351587
     15          6           0        5.226592    0.279526    2.435485
     16          6           0        5.428042   -0.169718    0.973249
     17          6           0        4.144039   -0.239407    0.188900
     18          6           0        2.826694    0.035768    0.528785
     19          7           0        4.092204   -0.634360   -1.156702
     20          6           0        2.798679   -0.601200   -1.595045
     21          7           0        2.002890   -0.192772   -0.585619
     22          1           0       -4.032352   -3.124865    3.817638
     23          1           0       -4.035706   -2.169632    2.333557
     24          1           0       -2.800983   -1.874861    3.591085
     25          1           0       -3.082723   -4.473686    1.930092
     26          1           0       -1.893279   -4.228013    3.206214
     27          1           0       -2.163341   -1.025839    1.024745
     28          1           0       -0.129933   -4.720790    1.099675
     29          1           0        1.187520   -3.174958   -0.459322
     30          1           0       -2.896098    3.844194    2.110162
     31          1           0       -2.428913    4.964256    3.393442
     32          1           0       -1.648110    3.381875    3.302340
     33          1           0       -1.377556    5.677908    1.240467
     34          1           0       -0.152616    5.241574    2.428426
     35          1           0       -1.327183    1.868320    1.217799
     36          1           0        1.047354    5.032439   -0.252639
     37          1           0        1.687103    2.934701   -1.580061
     38          1           0        4.800341    1.288774    2.491528
     39          1           0        4.572448   -0.410330    2.982664
     40          1           0        6.190741    0.300324    2.952808
     41          1           0        5.914217   -1.156021    0.959063
     42          1           0        6.119617    0.522976    0.471875
     43          1           0        2.434453    0.370116    1.474348
     44          1           0        4.893684   -0.902589   -1.718492
     45          1           0        2.488087   -0.862581   -2.594595
     46          8           0       -1.792080    0.313979   -1.199205
     47          1           0       -2.359322   -0.425566   -1.490274
     48          1           0       -2.163369    1.191662   -1.412403
     49         27           0        0.094453    0.051018   -0.686222
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546462   0.000000
     3  C    2.532695   1.504485   0.000000
     4  C    3.028476   2.625765   1.382502   0.000000
     5  N    3.863456   2.574775   1.404591   2.206063   0.000000
     6  C    4.752338   3.708590   2.264410   2.213926   1.365817
     7  N    4.400408   3.762773   2.284141   1.411860   2.212859
     8  C    6.996035   7.933425   7.441745   6.351397   8.337526
     9  C    7.965759   8.694414   7.963163   6.760959   8.658122
    10  C    7.487578   7.984942   7.053934   5.783115   7.593711
    11  C    6.300314   6.692710   5.707948   4.414425   6.254949
    12  N    8.486644   8.790191   7.689982   6.399920   8.011102
    13  C    8.092799   8.175764   6.935067   5.654090   7.084932
    14  N    6.768600   6.853733   5.638000   4.334334   5.892230
    15  C    9.117384   8.665586   7.612123   7.212848   7.092811
    16  C    9.392486   8.772527   7.553215   7.112754   6.842582
    17  C    8.414901   7.793343   6.464277   5.890471   5.789182
    18  C    7.229510   6.755420   5.434493   4.714227   4.994001
    19  N    8.824179   8.080623   6.651098   6.051416   5.842487
    20  C    8.014671   7.317022   5.832726   5.089978   5.138065
    21  N    6.961010   6.434379   4.991536   4.119651   4.548403
    22  H    1.094375   2.175622   3.470530   4.109520   4.708488
    23  H    1.097459   2.200042   2.835478   2.965094   4.225673
    24  H    1.097051   2.199169   2.800927   3.033059   4.075806
    25  H    2.176315   1.099586   2.140157   3.258589   2.966170
    26  H    2.176208   1.099467   2.138125   3.370456   2.792277
    27  H    2.886048   3.041534   2.213373   1.076340   3.260592
    28  H    4.334907   2.870379   2.155002   3.188556   1.015055
    29  H    5.803060   4.685582   3.297891   3.262833   2.165060
    30  H    6.581859   7.571907   7.116898   5.992938   8.098581
    31  H    7.678647   8.727247   8.354714   7.325890   9.301848
    32  H    6.279017   7.191679   6.753206   5.771174   7.641843
    33  H    8.758874   9.523747   8.785251   7.532345   9.497421
    34  H    8.550405   9.244810   8.515774   7.378402   9.136488
    35  H    5.299227   5.819008   4.980585   3.732925   5.716285
    36  H    9.471447   9.794267   8.694923   7.411406   8.985993
    37  H    8.863595   8.799372   7.468284   6.232249   7.437601
    38  H    9.100937   8.819828   7.768020   7.209088   7.419556
    39  H    8.265860   7.793563   6.838165   6.576046   6.345409
    40  H   10.019366   9.555194   8.563317   8.239052   8.006644
    41  H    9.652330   8.882708   7.696598   7.430712   6.826674
    42  H   10.351754   9.769582   8.508033   7.972834   7.809268
    43  H    6.747675   6.446838   5.261921   4.542515   5.041519
    44  H    9.723977   8.900245   7.472342   6.942897   6.556394
    45  H    8.356176   7.605473   6.102106   5.354238   5.376603
    46  O    5.439200   5.456328   4.319101   2.998090   4.791576
    47  H    5.180690   5.110681   4.048795   2.880609   4.548436
    48  H    6.031475   6.231475   5.189643   3.851852   5.744487
    49  Co   5.791324   5.511246   4.125104   2.910391   4.157597
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346713   0.000000
     8  C    7.946999   6.733598   0.000000
     9  C    8.035960   6.826099   1.545091   0.000000
    10  C    6.824425   5.622997   2.532895   1.504833   0.000000
    11  C    5.511888   4.274475   3.016424   2.625037   1.383343
    12  N    7.048013   5.935018   3.877010   2.577047   1.404439
    13  C    6.001931   4.960362   4.764388   3.711877   2.265682
    14  N    4.902514   3.756414   4.397796   3.760446   2.281782
    15  C    6.349103   6.407197   8.270312   7.702875   6.819966
    16  C    5.905302   6.066643   8.832571   8.150771   7.047433
    17  C    4.702363   4.743805   8.025558   7.369104   6.114348
    18  C    3.926897   3.675952   6.772887   6.237717   4.973151
    19  N    4.607164   4.729393   8.718384   8.005239   6.621748
    20  C    3.801707   3.718757   8.065808   7.424326   5.967999
    21  N    3.287890   2.880148   6.823810   6.298739   4.884450
    22  H    5.722483   5.467896   7.679275   8.764880   8.406236
    23  H    4.934532   4.370050   6.691340   7.666224   7.188176
    24  H    4.799470   4.332284   6.194354   7.181490   6.785288
    25  H    4.150020   4.314183   8.777739   9.544941   8.804081
    26  H    4.040531   4.331504   8.453019   9.214708   8.536672
    27  H    3.237101   2.186313   5.497328   6.029393   5.180178
    28  H    2.120264   3.186848   9.271817   9.612258   8.559389
    29  H    1.077330   2.166094   8.657744   8.589572   7.293827
    30  H    7.746460   6.474781   1.097272   2.198664   2.826743
    31  H    8.975571   7.780086   1.094418   2.174511   3.470875
    32  H    7.341655   6.213515   1.097118   2.198971   2.811610
    33  H    8.832933   7.579045   2.176732   1.099596   2.140993
    34  H    8.506284   7.381019   2.174021   1.099704   2.137318
    35  H    5.179328   3.917175   2.862162   3.041387   2.215761
    36  H    7.993134   6.913430   4.355432   2.874879   2.155542
    37  H    6.239041   5.338678   5.820932   4.690437   3.299816
    38  H    6.634585   6.467410   7.445887   6.793586   5.996054
    39  H    5.764503   5.901109   8.075720   7.708690   6.858529
    40  H    7.323481   7.456489   9.120400   8.539420   7.746670
    41  H    5.969957   6.366237   9.755849   9.150857   8.025191
    42  H    6.789341   6.871626   9.231911   8.389033   7.295161
    43  H    4.176056   3.784729   6.025913   5.611786   4.501182
    44  H    5.339517   5.590864   9.685634   8.913956   7.527934
    45  H    4.019454   3.958127   8.620530   7.973590   6.480084
    46  O    4.041424   2.780141   5.517295   5.485452   4.305308
    47  H    3.948814   2.827515   6.255913   6.357541   5.242904
    48  H    5.003683   3.722813   5.102176   5.001580   3.903634
    49  Co   3.067325   1.968851   5.773830   5.488547   4.102332
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206819   0.000000
    13  C    2.213979   1.368379   0.000000
    14  N    1.409383   2.211444   1.344753   0.000000
    15  C    6.507573   6.507067   6.010345   5.998755   0.000000
    16  C    6.625734   6.526627   5.761701   5.810337   1.542899
    17  C    5.521595   5.607807   4.648639   4.560246   2.547225
    18  C    4.242448   4.681076   3.742357   3.384837   3.074806
    19  N    5.949823   5.975426   4.809546   4.758477   3.876317
    20  C    5.140871   5.405426   4.114321   3.866089   4.787025
    21  N    3.961645   4.551762   3.355962   2.829366   4.443241
    22  H    7.274719   9.465433   9.133692   7.818522   9.961338
    23  H    5.999443   8.201091   7.822617   6.493902   9.581175
    24  H    5.677729   7.833062   7.545255   6.264527   8.391589
    25  H    7.482729   9.579279   8.905250   7.575631   9.586093
    26  H    7.285422   9.327819   8.725292   7.440992   8.461944
    27  H    3.844506   5.962243   5.392177   4.047803   7.635789
    28  H    7.235272   8.954459   8.008753   6.850415   7.448484
    29  H    6.050976   7.324759   6.173898   5.238523   6.052064
    30  H    3.007188   4.171913   4.895068   4.371200   8.876417
    31  H    4.098908   4.722092   5.734821   5.465191   9.026137
    32  H    2.962352   4.163608   4.869596   4.328001   7.591939
    33  H    3.328872   2.874302   4.100148   4.331869   8.613093
    34  H    3.307533   2.878394   4.089370   4.309483   7.318323
    35  H    1.077258   3.262400   3.237422   2.184769   6.852663
    36  H    3.189560   1.014947   2.122209   3.185199   6.876207
    37  H    3.263111   2.168356   1.077746   2.165431   5.975160
    38  H    5.856906   5.670856   5.345987   5.459088   1.097001
    39  H    6.392097   6.753367   6.244927   5.998001   1.096910
    40  H    7.522472   7.407718   6.986719   7.050461   1.094367
    41  H    7.498751   7.543472   6.703591   6.651266   2.171048
    42  H    7.036582   6.589472   5.870194   6.158497   2.170835
    43  H    3.813554   4.451379   3.772309   3.304831   2.954324
    44  H    6.908739   6.783815   5.616834   5.677027   4.331715
    45  H    5.620910   5.872128   4.516960   4.279943   5.839993
    46  O    3.087070   4.641351   3.844688   2.715938   7.904044
    47  H    4.011437   5.613211   4.798149   3.676354   8.570579
    48  H    2.886092   4.251984   3.639973   2.694835   8.381513
    49  Co   2.878075   4.144723   3.056554   1.946825   6.011333
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506228   0.000000
    18  C    2.647033   1.388035   0.000000
    19  N    2.556765   1.403325   2.211663   0.000000
    20  C    3.700792   2.263481   2.217469   1.366181   0.000000
    21  N    3.763279   2.277405   1.404557   2.210513   1.348716
    22  H   10.311280   9.399307   8.237272   9.846576   9.073533
    23  H    9.767938   8.673727   7.430580   8.977855   8.037581
    24  H    8.802127   7.904613   6.685726   8.461463   7.737853
    25  H    9.585031   8.554938   7.564394   8.703350   7.874873
    26  H    8.663581   7.839794   6.901202   8.232580   7.630224
    27  H    7.639679   6.410941   5.125762   6.636551   5.627189
    28  H    7.184660   6.259325   5.629601   6.294171   5.727941
    29  H    5.391267   4.216475   3.737915   3.921500   3.241902
    30  H    9.311035   8.362450   7.053737   8.919989   8.119148
    31  H    9.692615   8.975016   7.753558   9.724880   9.120693
    32  H    8.252903   7.507075   6.238021   8.304481   7.721606
    33  H    8.976764   8.161398   7.072196   8.689616   8.056566
    34  H    7.908436   7.315591   6.291688   8.086918   7.683519
    35  H    7.060203   5.952766   4.592133   6.424284   5.570759
    36  H    6.910548   6.129990   5.361287   6.496234   6.050379
    37  H    5.491032   4.386424   3.761610   4.324574   3.706537
    38  H    2.196902   2.840451   3.052485   4.184434   4.927345
    39  H    2.197199   2.831583   3.044369   4.173149   4.913054
    40  H    2.172856   3.481305   4.154839   4.708032   5.744719
    41  H    1.099710   2.137022   3.337410   2.840480   4.066678
    42  H    1.099761   2.136401   3.329257   2.846418   4.069958
    43  H    3.082871   2.224091   1.076908   3.267956   3.239952
    44  H    2.840442   2.154048   3.194248   1.014853   2.120170
    45  H    4.674709   3.298237   3.267597   2.166289   1.078836
    46  O    7.555374   6.121322   4.939273   5.960364   4.697798
    47  H    8.171747   6.719225   5.584281   6.463517   5.162054
    48  H    8.073055   6.662997   5.477685   6.521651   5.279170
    49  Co   5.590146   4.153231   2.990253   4.083271   2.926463
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.025582   0.000000
    23  H    6.992439   1.764929   0.000000
    24  H    6.584184   1.769210   1.786842   0.000000
    25  H    7.107636   2.506779   2.525793   3.097123   0.000000
    26  H    6.770620   2.483225   3.096523   2.551348   1.761709
    27  H    4.543650   3.962241   2.554799   2.777324   3.681381
    28  H    5.281297   5.016290   4.825550   4.630437   3.077275
    29  H    3.094222   6.748477   6.007740   5.831312   5.062704
    30  H    6.896696   7.264594   6.124925   5.908450   8.321922
    31  H    7.878372   8.257411   7.389012   6.852082   9.573068
    32  H    6.420602   6.948943   6.120325   5.389413   8.102532
    33  H    7.016188   9.548747   8.357302   8.037156  10.316882
    34  H    6.577445   9.326283   8.367399   7.681750  10.159732
    35  H    4.311590   6.245718   4.988594   4.670758   6.618937
    36  H    5.322289  10.436099   9.186715   8.791741  10.591897
    37  H    3.296926   9.928023   8.609364   8.367530   9.484546
    38  H    4.414696   9.962692   9.490061   8.306488   9.780790
    39  H    4.402567   9.061372   8.810039   7.542050   8.730431
    40  H    5.504698  10.816259  10.538708   9.273075  10.480184
    41  H    4.314206  10.534801  10.095425   9.132305   9.638192
    42  H    4.310224  11.294394  10.669891   9.749677  10.572421
    43  H    2.178659   7.715275   7.003679   6.077030   7.355907
    44  H    3.184954  10.735984   9.887290   9.399193   9.470374
    45  H    2.172567   9.420763   8.279791   8.201318   8.034102
    46  O    3.877509   6.481757   4.866477   5.362443   5.863447
    47  H    4.461108   6.185399   4.524789   5.302427   5.348784
    48  H    4.467432   7.034119   5.369931   5.902967   6.641812
    49  Co   1.926573   6.884875   5.577505   5.512524   6.116575
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884026   0.000000
    28  H    2.791007   4.218178   0.000000
    29  H    4.902693   4.248462   2.560420   0.000000
    30  H    8.207771   5.043043   9.057136   8.517433   0.000000
    31  H    9.209765   6.446899  10.215028   9.704081   1.766242
    32  H    7.614443   4.988071   8.532864   8.073596   1.786758
    33  H   10.112240   6.753090  10.474221   9.372413   2.534728
    34  H    9.659604   6.730067  10.050612   8.998503   3.095264
    35  H    6.437355   3.018707   6.698040   5.879721   2.676169
    36  H   10.313436   6.974454   9.916665   8.211195   4.748217
    37  H    9.329096   6.107111   8.311988   6.231658   5.954045
    38  H    8.703463   7.483432   7.896817   6.456384   8.118546
    39  H    7.512011   7.041531   6.651173   5.563108   8.639526
    40  H    9.269381   8.675645   8.282307   6.982295   9.789776
    41  H    8.685840   8.078875   7.018483   5.331941  10.195530
    42  H    9.708501   8.444637   8.182181   6.234374   9.746671
    43  H    6.547627   4.826028   5.712599   4.226284   6.394392
    44  H    9.020756   7.572460   6.910677   4.526016   9.892990
    45  H    8.010735   5.895936   5.948734   3.405576   8.560253
    46  O    6.328322   2.622767   5.778969   4.647378   4.963183
    47  H    6.060759   2.593079   5.488803   4.604574   5.610893
    48  H    7.125830   3.294997   6.738137   5.586071   4.470042
    49  Co   6.116555   3.030621   5.099993   3.413677   5.581339
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766886   0.000000
    33  H    2.499991   3.097788   0.000000
    34  H    2.487909   2.541399   1.761281   0.000000
    35  H    3.941073   2.595988   3.809988   3.771481   0.000000
    36  H    5.038154   4.756865   2.919963   2.944788   4.220457
    37  H    6.767305   5.929709   4.987253   4.977369   4.248659
    38  H    8.159948   6.827958   7.680890   6.337223   6.285286
    39  H    8.835948   7.292349   8.689329   7.387654   6.566022
    40  H    9.810446   8.430048   9.440849   8.057860   7.873249
    41  H   10.629762   9.125363   9.997586   8.938385   7.851845
    42  H   10.066673   8.747709   9.130808   8.089139   7.604024
    43  H    6.959984   5.392547   6.539019   5.597704   4.057135
    44  H   10.685139   9.293033   9.559646   8.967319   7.416127
    45  H    9.694613   8.360465   8.510517   8.334553   6.045532
    46  O    6.566814   5.449461   5.907246   6.334725   2.911016
    47  H    7.273632   6.162109   6.758196   7.234794   3.696064
    48  H    6.115483   5.224110   5.270827   5.932696   2.841661
    49  Co   6.866656   5.480855   6.127058   6.058379   2.991477
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563559   0.000000
    38  H    5.969120   5.383230   0.000000
    39  H    7.246876   6.350819   1.783284   0.000000
    40  H    7.689098   6.911555   1.767208   1.767708   0.000000
    41  H    7.965653   6.407000   3.092926   2.539953   2.484437
    42  H    6.825543   5.447388   2.530994   3.093356   2.491919
    43  H    5.161762   4.057713   2.734230   2.730409   4.037377
    44  H    7.222710   5.002611   4.747110   4.737761   4.995038
    45  H    6.504747   4.011260   5.986944   5.971173   6.770205
    46  O    5.587686   4.372407   7.617857   7.649828   8.998045
    47  H    6.551870   5.260514   8.369856   8.249657   9.662891
    48  H    5.138614   4.229944   7.983945   8.200868   9.467878
    49  Co   5.090243   3.413372   5.811671   5.807409   7.104183
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760276   0.000000
    43  H    3.834498   3.822139   0.000000
    44  H    2.876633   2.886669   4.226325   0.000000
    45  H    4.944993   4.950860   4.251908   2.560479   0.000000
    46  O    8.136709   8.088951   5.001462   6.815360   4.653089
    47  H    8.659346   8.754551   5.692309   7.272258   4.990780
    48  H    8.739730   8.520887   5.490741   7.367603   5.220493
    49  Co   6.167135   6.153579   3.200857   5.000756   3.194688
                   46         47         48         49
    46  O    0.000000
    47  H    0.976429   0.000000
    48  H    0.976543   1.630917   0.000000
    49  Co   1.972640   2.625766   2.631762   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.967401    1.495575    1.659794
      2          6           0       -5.106594    0.025977    1.198868
      3          6           0       -3.896560   -0.449890    0.442005
      4          6           0       -2.822886    0.249014   -0.077678
      5          7           0       -3.618419   -1.795763    0.151937
      6          6           0       -2.420694   -1.887089   -0.498118
      7          7           0       -1.902712   -0.653737   -0.653586
      8          6           0        1.177389    4.839403    1.729636
      9          6           0        2.473417    4.283459    1.098332
     10          6           0        2.221102    3.057281    0.263259
     11          6           0        1.051126    2.363555    0.011192
     12          7           0        3.212339    2.348407   -0.434879
     13          6           0        2.647750    1.276196   -1.070541
     14          7           0        1.327262    1.257082   -0.816954
     15          6           0        2.747560   -3.187843    2.952721
     16          6           0        2.755277   -3.849407    1.558874
     17          6           0        2.021893   -3.048632    0.515021
     18          6           0        1.358013   -1.830851    0.568992
     19          7           0        1.895096   -3.467394   -0.818351
     20          6           0        1.181045   -2.540946   -1.524238
     21          7           0        0.841181   -1.527820   -0.701376
     22          1           0       -5.851743    1.788482    2.234079
     23          1           0       -4.892722    2.179897    0.805075
     24          1           0       -4.090858    1.632471    2.305124
     25          1           0       -6.000376   -0.077524    0.566783
     26          1           0       -5.267248   -0.619672    2.074171
     27          1           0       -2.645832    1.310179   -0.044676
     28          1           0       -4.218547   -2.579987    0.386833
     29          1           0       -1.971332   -2.812488   -0.818041
     30          1           0        0.459174    5.154327    0.962175
     31          1           0        1.410191    5.717601    2.339818
     32          1           0        0.699543    4.100558    2.384953
     33          1           0        2.945797    5.060226    0.479783
     34          1           0        3.192337    4.039826    1.894037
     35          1           0        0.062852    2.571067    0.386344
     36          1           0        4.195547    2.597856   -0.469449
     37          1           0        3.193306    0.568258   -1.672811
     38          1           0        3.245907   -2.210691    2.937377
     39          1           0        1.726352   -3.056869    3.331127
     40          1           0        3.285179   -3.820256    3.665924
     41          1           0        2.305428   -4.850483    1.628487
     42          1           0        3.794935   -3.999731    1.233312
     43          1           0        1.223118   -1.178108    1.414842
     44          1           0        2.276681   -4.326873   -1.199945
     45          1           0        0.941571   -2.627086   -2.572627
     46          8           0       -1.044066    1.555219   -2.107006
     47          1           0       -1.919491    1.461964   -2.529319
     48          1           0       -0.570560    2.365750   -2.376203
     49         27           0       -0.147501    0.047012   -1.205458
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1999102      0.1800438      0.1207311
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.0197511463 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13272 LenP2D=   52408.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.52D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999851   -0.001764   -0.000836    0.017125 Ang=  -1.98 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8477 S= 0.5477
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.13D-05 Max=3.05D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.76D-05 Max=2.43D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.62D-05 Max=4.62D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.87D-05 Max=1.19D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.92D-05 Max=1.55D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.20D-05 Max=1.08D-03 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.48D-05 Max=1.21D-03 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.55D-05 Max=6.26D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.43D-05 Max=7.63D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.27D-05 Max=5.67D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.06D-05 Max=4.03D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=7.32D-06 Max=3.06D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=5.79D-06 Max=2.65D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.41D-06 Max=1.75D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.84D-06 Max=9.58D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.58D-06 Max=9.07D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.22D-06 Max=4.80D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=8.68D-07 Max=3.01D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=8.04D-07 Max=3.60D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=5.01D-07 Max=3.92D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.96D-07 Max=1.35D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.12D-07 Max=6.29D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.23D-07 Max=4.92D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.06D-08 Max=2.99D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.05D-08 Max=2.09D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.69D-08 Max=1.27D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.18D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.30D-08 Max=6.89D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=7.21D-09 Max=2.55D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     1 RMS=5.97D-09 Max=2.10D-07 NDo=     1
 LinEq1:  Iter= 30 NonCon=     0 RMS=3.53D-09 Max=1.16D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    30 iterations.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.25D-05 Max=1.56D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.17D-05 Max=7.90D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.24D-05 Max=1.78D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.89D-05 Max=8.99D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.60D-05 Max=1.33D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.63D-05 Max=7.50D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.28D-05 Max=5.61D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.59D-06 Max=3.87D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.12D-06 Max=2.46D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.94D-06 Max=1.75D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.11D-06 Max=1.95D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.72D-06 Max=2.02D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.91D-06 Max=1.63D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.71D-06 Max=6.34D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.73D-06 Max=8.81D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.26D-06 Max=9.56D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=9.53D-07 Max=4.22D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.56D-07 Max=1.49D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.98D-07 Max=1.37D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.77D-07 Max=1.38D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.75D-07 Max=6.28D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.44D-07 Max=4.29D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.82D-08 Max=3.51D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.26D-08 Max=2.93D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.64D-08 Max=1.39D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.52D-08 Max=6.83D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.35D-08 Max=7.49D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=7.87D-09 Max=4.24D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=3.50D-09 Max=1.42D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Minimum is close to point  2 DX=  5.68D-03 DF= -8.19D-10 DXR=  5.65D-03 DFR=  3.19D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.49D-07 Max=3.57D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.36D-07 Max=4.35D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.48D-07 Max=2.20D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.63D-07 Max=7.84D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.01D-07 Max=1.10D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.18D-07 Max=1.16D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.50D-07 Max=8.34D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.33D-07 Max=5.98D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=8.55D-08 Max=3.56D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.43D-08 Max=2.36D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.16D-08 Max=2.21D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.22D-08 Max=2.06D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.21D-08 Max=1.53D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.07D-08 Max=1.28D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.73D-08 Max=1.38D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.48D-08 Max=8.16D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.16D-08 Max=5.50D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=7.28D-09 Max=3.89D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=6.45D-09 Max=5.36D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.47D-09 Max=1.59D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.76D-09 Max=8.14D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.48D-09 Max=8.45D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.19D-09 Max=5.67D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=7.21D-10 Max=2.63D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.85D-10 Max=7.96D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.07D-10 Max=5.90D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.30D-10 Max=7.36D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=8.75D-11 Max=5.90D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=6.25D-11 Max=4.08D-09 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=2.92D-11 Max=9.86D-10 NDo=     1
 Linear equations converged to 3.841D-10 3.841D-09 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54116223     a.u. after    6 cycles
            Convg  =    0.6385D-06                   100 Fock formations.
              S**2 =  0.7900                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7900 S= 0.5198
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7900,   after     0.7501
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13272 LenP2D=   52408.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000324146   -0.000072924   -0.000139719
      3        6           0.001178322   -0.000126866    0.000408860
      4        6           0.000464773    0.001114779    0.000395931
      5        7          -0.000487038    0.000154294    0.000082995
      6        6          -0.000154723    0.000442251    0.000453499
      7        7           0.000678790   -0.002460744   -0.006659180
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000302701    0.000008335   -0.000186676
     10        6           0.000710429    0.000315640    0.000059476
     11        6          -0.000383938   -0.000903158    0.000395079
     12        7          -0.000546464   -0.000468655    0.000047216
     13        6          -0.000001870    0.000637601    0.000583904
     14        7           0.001587841    0.001374497   -0.005967592
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000070747   -0.000019289   -0.000061388
     17        6          -0.000321894    0.000554270    0.000312681
     18        6           0.000134628   -0.000116462    0.000062435
     19        7           0.000107056   -0.000382645    0.000057129
     20        6          -0.000083160    0.000189773    0.000271502
     21        7          -0.000165677   -0.001217695   -0.001121152
     22        1          -0.000149376   -0.000025650   -0.000080325
     23        1           0.000131986    0.000058646    0.000134771
     24        1          -0.000002963   -0.000192031   -0.000130317
     25        1          -0.000075492   -0.000089172    0.000338019
     26        1          -0.000036248    0.000241573   -0.000212808
     27        1          -0.000043602   -0.000005287    0.000109142
     28        1           0.000058719    0.000084333    0.000086538
     29        1          -0.000245171   -0.000054395   -0.000304681
     30        1           0.000173668   -0.000131894    0.000037568
     31        1           0.000023001   -0.000019399   -0.000013985
     32        1           0.000016264    0.000095870   -0.000021674
     33        1          -0.000075286   -0.000135279    0.000125998
     34        1          -0.000066686    0.000072826   -0.000105333
     35        1          -0.000390161    0.000118008   -0.000132723
     36        1          -0.000018330   -0.000001686   -0.000029555
     37        1          -0.000054486   -0.000016380   -0.000037424
     38        1          -0.000105548   -0.000023076    0.000004004
     39        1          -0.000000959   -0.000008815    0.000004762
     40        1           0.000012942   -0.000021846   -0.000041710
     41        1          -0.000056855   -0.000056130   -0.000030275
     42        1           0.000039354   -0.000024637   -0.000060682
     43        1           0.000028646    0.000139382    0.000033100
     44        1           0.000008299    0.000007789    0.000008607
     45        1           0.000005543    0.000111930   -0.000053415
     46        8           0.000323900   -0.000941122   -0.001058669
     47        1          -0.000574951   -0.000084614    0.000375261
     48        1           0.000314581    0.000015519    0.000217374
     49       27          -0.001307984    0.001924052    0.011614278
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011614278 RMS     0.001292500

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004880953 RMS     0.000604838
 Search for a local minimum.
 Step number  39 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   34   36   33   37   38
                                                     39
 ITU=  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.03875   0.00012   0.00084   0.00184   0.00230
     Eigenvalues ---    0.00242   0.00254   0.00424   0.00704   0.00815
     Eigenvalues ---    0.01058   0.01212   0.01452   0.01470   0.01531
     Eigenvalues ---    0.01774   0.01844   0.01857   0.01875   0.01895
     Eigenvalues ---    0.01976   0.02044   0.02129   0.02217   0.02227
     Eigenvalues ---    0.02278   0.02446   0.02657   0.03201   0.03567
     Eigenvalues ---    0.03613   0.03996   0.04123   0.04150   0.04547
     Eigenvalues ---    0.04855   0.05267   0.05301   0.05316   0.05324
     Eigenvalues ---    0.05387   0.05406   0.05557   0.05574   0.05583
     Eigenvalues ---    0.05676   0.07604   0.08802   0.09314   0.09436
     Eigenvalues ---    0.09518   0.09649   0.11239   0.11704   0.12184
     Eigenvalues ---    0.12852   0.12915   0.13214   0.13464   0.15820
     Eigenvalues ---    0.15938   0.15952   0.15984   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16001   0.16005   0.16006   0.16008
     Eigenvalues ---    0.16017   0.16036   0.16054   0.16081   0.16121
     Eigenvalues ---    0.16244   0.16286   0.16431   0.20447   0.22028
     Eigenvalues ---    0.22187   0.22557   0.22792   0.22952   0.23456
     Eigenvalues ---    0.23488   0.23890   0.24231   0.24293   0.24634
     Eigenvalues ---    0.24899   0.27373   0.27692   0.28022   0.30847
     Eigenvalues ---    0.31744   0.32092   0.32220   0.33708   0.33715
     Eigenvalues ---    0.33729   0.33805   0.33933   0.34012   0.34024
     Eigenvalues ---    0.34035   0.34074   0.34104   0.34186   0.34236
     Eigenvalues ---    0.34252   0.34337   0.36009   0.36099   0.36196
     Eigenvalues ---    0.36325   0.36357   0.36383   0.38242   0.39515
     Eigenvalues ---    0.40026   0.42304   0.42756   0.42854   0.45062
     Eigenvalues ---    0.45402   0.45425   0.45572   0.45589   0.45744
     Eigenvalues ---    0.47419   0.49428   0.49616   0.50081   0.50575
     Eigenvalues ---    0.54252   0.54759   0.549381000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.09717781D-02 EMin=-3.87471808D-02
 I=     1 Eig=   -3.87D-02 Dot1=  5.72D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  5.72D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.01D-05.
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.12121413 RMS(Int)=  0.00499096
 Iteration  2 RMS(Cart)=  0.02146499 RMS(Int)=  0.00124536
 Iteration  3 RMS(Cart)=  0.00035935 RMS(Int)=  0.00123483
 New curvilinear step failed, DQL= 3.22D-05 SP=-2.87D-02.
 ITry= 1 IFail=1 DXMaxC= 5.18D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06826283 RMS(Int)=  0.00109886
 Iteration  2 RMS(Cart)=  0.00391207 RMS(Int)=  0.00030470
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00030470
 ITry= 2 IFail=0 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39519   0.00023   0.00000   0.00000   0.00000  -6.39519
    Y1       -5.00421  -0.00001   0.00000   0.00000   0.00000  -5.00421
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00043   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95290   0.00011   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00025   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00009   0.00000   0.00000   0.00000   9.87683
   Y15        0.52823  -0.00003   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.92239   0.00002   0.00000   0.00577   0.00310   2.92549
    R2        2.06807   0.00005   0.00000   0.00036  -0.00003   2.06804
    R3        2.07390  -0.00014   0.00000   0.00351   0.00165   2.07555
    R4        2.07313  -0.00020   0.00000   0.00489   0.00266   2.07578
    R5        2.84306   0.00040   0.00000   0.00179   0.00112   2.84418
    R6        2.07792  -0.00005   0.00000   0.00202   0.00102   2.07894
    R7        2.07769  -0.00028   0.00000   0.00315   0.00158   2.07927
    R8        2.61255   0.00003   0.00000   0.00343   0.00181   2.61436
    R9        2.65429  -0.00027   0.00000  -0.00605  -0.00295   2.65134
   R10        2.66803  -0.00020   0.00000  -0.00296  -0.00130   2.66673
   R11        2.03399   0.00004   0.00000   0.00012   0.00008   2.03406
   R12        2.58102   0.00027   0.00000   0.01374   0.00692   2.58794
   R13        1.91818  -0.00005   0.00000  -0.00070  -0.00034   1.91783
   R14        2.54492  -0.00059   0.00000  -0.01137  -0.00569   2.53922
   R15        2.03586  -0.00005   0.00000   0.00050   0.00026   2.03612
   R16        3.72059  -0.00131   0.00000  -0.09514  -0.04739   3.67320
   R17        2.91980   0.00036   0.00000   0.00380   0.00201   2.92181
   R18        2.07354  -0.00011   0.00000   0.00151   0.00070   2.07424
   R19        2.06815  -0.00003   0.00000  -0.00084  -0.00049   2.06766
   R20        2.07325  -0.00008   0.00000   0.00186   0.00101   2.07426
   R21        2.84372  -0.00007   0.00000   0.00053   0.00034   2.84406
   R22        2.07794  -0.00014   0.00000   0.00182   0.00092   2.07885
   R23        2.07814  -0.00008   0.00000   0.00141   0.00071   2.07885
   R24        2.61414  -0.00011   0.00000  -0.00117  -0.00056   2.61358
   R25        2.65401  -0.00025   0.00000  -0.00037  -0.00015   2.65385
   R26        2.66335   0.00015   0.00000   0.00351   0.00181   2.66516
   R27        2.03572   0.00012   0.00000   0.00265   0.00133   2.03705
   R28        2.58586  -0.00005   0.00000   0.00574   0.00289   2.58876
   R29        1.91797   0.00000   0.00000   0.00035   0.00018   1.91815
   R30        2.54122  -0.00004   0.00000  -0.00607  -0.00304   2.53818
   R31        2.03665  -0.00001   0.00000   0.00016   0.00008   2.03673
   R32        3.67897   0.00001   0.00000  -0.00251  -0.00118   3.67779
   R33        2.91566  -0.00006   0.00000  -0.00136  -0.00077   2.91488
   R34        2.07303   0.00002   0.00000   0.00032   0.00027   2.07330
   R35        2.07286   0.00001   0.00000   0.00008   0.00030   2.07316
   R36        2.06805  -0.00001   0.00000   0.00017  -0.00024   2.06782
   R37        2.84636  -0.00019   0.00000  -0.00024   0.00020   2.84656
   R38        2.07815   0.00003   0.00000   0.00051   0.00025   2.07841
   R39        2.07825   0.00004   0.00000   0.00054   0.00027   2.07852
   R40        2.62301  -0.00034   0.00000   0.00292   0.00197   2.62498
   R41        2.65190   0.00005   0.00000  -0.00239  -0.00131   2.65059
   R42        2.65423   0.00013   0.00000   0.00303   0.00193   2.65616
   R43        2.03506   0.00006   0.00000   0.00240   0.00120   2.03626
   R44        2.58171   0.00001   0.00000  -0.00113  -0.00078   2.58092
   R45        1.91779   0.00000   0.00000  -0.00045  -0.00022   1.91757
   R46        2.54870  -0.00030   0.00000  -0.00468  -0.00237   2.54633
   R47        2.03871   0.00002   0.00000  -0.00014  -0.00007   2.03864
   R48        3.64070  -0.00030   0.00000  -0.00804  -0.00365   3.63705
   R49        1.84518   0.00029   0.00000   0.00267   0.00134   1.84652
   R50        1.84540  -0.00015   0.00000   0.00247   0.00124   1.84664
   R51        3.72775  -0.00007   0.00000  -0.02576  -0.01287   3.71487
    A1        1.91561   0.00006   0.00000   0.00011   0.00011   1.91571
    A2        1.94610   0.00012   0.00000  -0.00529  -0.00265   1.94345
    A3        1.94532  -0.00020   0.00000   0.00097   0.00030   1.94562
    A4        1.87212  -0.00007   0.00000   0.00041   0.00041   1.87253
    A5        1.87923   0.00010   0.00000  -0.00076  -0.00037   1.87886
    A6        1.90281  -0.00001   0.00000   0.00470   0.00229   1.90510
    A7        1.95857   0.00014   0.00000  -0.00974  -0.00440   1.95417
    A8        1.91128  -0.00024   0.00000  -0.00133  -0.00095   1.91033
    A9        1.91125   0.00005   0.00000   0.00024   0.00012   1.91137
   A10        1.91218   0.00019   0.00000   0.00516   0.00245   1.91464
   A11        1.90952  -0.00014   0.00000   0.00476   0.00224   1.91176
   A12        1.85833   0.00000   0.00000   0.00152   0.00081   1.85914
   A13        2.28343  -0.00031   0.00000  -0.02605  -0.01281   2.27061
   A14        2.17273   0.00040   0.00000   0.02808   0.01392   2.18664
   A15        1.82656  -0.00009   0.00000  -0.00247  -0.00134   1.82522
   A16        1.91372  -0.00007   0.00000   0.00070   0.00040   1.91413
   A17        2.23272  -0.00007   0.00000  -0.01082  -0.00542   2.22729
   A18        2.13612   0.00013   0.00000   0.00983   0.00488   2.14100
   A19        1.91347   0.00007   0.00000   0.00113   0.00065   1.91413
   A20        2.18392  -0.00003   0.00000   0.00348   0.00170   2.18562
   A21        2.18578  -0.00004   0.00000  -0.00459  -0.00234   2.18344
   A22        1.90816  -0.00017   0.00000  -0.00386  -0.00194   1.90622
   A23        2.17068   0.00015   0.00000  -0.00006  -0.00006   2.17061
   A24        2.20428   0.00002   0.00000   0.00366   0.00181   2.20609
   A25        1.86274   0.00025   0.00000   0.00453   0.00222   1.86496
   A26        2.05758  -0.00202   0.00000  -0.10635  -0.05294   2.00464
   A27        2.34789   0.00170   0.00000   0.09558   0.04755   2.39544
   A28        1.94607   0.00001   0.00000  -0.00080  -0.00040   1.94567
   A29        1.91569   0.00002   0.00000  -0.00318  -0.00159   1.91411
   A30        1.94666  -0.00008   0.00000   0.00040   0.00012   1.94678
   A31        1.87432   0.00006   0.00000  -0.00060  -0.00022   1.87411
   A32        1.90283  -0.00001   0.00000   0.00410   0.00204   1.90487
   A33        1.87551   0.00001   0.00000   0.00010   0.00005   1.87556
   A34        1.95981  -0.00014   0.00000  -0.01042  -0.00507   1.95474
   A35        1.91347   0.00003   0.00000  -0.00033  -0.00027   1.91321
   A36        1.90968  -0.00001   0.00000   0.00152   0.00078   1.91046
   A37        1.91290   0.00003   0.00000   0.00621   0.00307   1.91597
   A38        1.90775   0.00012   0.00000   0.00259   0.00125   1.90901
   A39        1.85738  -0.00003   0.00000   0.00105   0.00054   1.85792
   A40        2.28042  -0.00043   0.00000  -0.02421  -0.01204   2.26838
   A41        2.17583   0.00044   0.00000   0.02595   0.01295   2.18877
   A42        1.82681  -0.00001   0.00000  -0.00171  -0.00090   1.82592
   A43        1.91247  -0.00011   0.00000  -0.00149  -0.00074   1.91174
   A44        2.23425  -0.00007   0.00000  -0.00764  -0.00381   2.23044
   A45        2.13601   0.00018   0.00000   0.00889   0.00443   2.14045
   A46        1.91262   0.00024   0.00000   0.00360   0.00182   1.91444
   A47        2.18535  -0.00011   0.00000   0.00077   0.00037   2.18573
   A48        2.18518  -0.00013   0.00000  -0.00436  -0.00219   2.18298
   A49        1.90571  -0.00024   0.00000  -0.00536  -0.00270   1.90301
   A50        2.17176   0.00015   0.00000   0.00496   0.00248   2.17423
   A51        2.20571   0.00009   0.00000   0.00038   0.00019   2.20591
   A52        1.86715   0.00011   0.00000   0.00492   0.00244   1.86959
   A53        2.04521  -0.00258   0.00000  -0.12345  -0.06167   1.98353
   A54        2.36750   0.00246   0.00000   0.11658   0.05823   2.42573
   A55        1.94661   0.00002   0.00000   0.00024   0.00009   1.94670
   A56        1.94712  -0.00001   0.00000   0.00104   0.00041   1.94753
   A57        1.91612  -0.00006   0.00000  -0.00180  -0.00069   1.91543
   A58        1.89800  -0.00003   0.00000   0.00002  -0.00024   1.89776
   A59        1.87621   0.00005   0.00000   0.00009   0.00019   1.87640
   A60        1.87710   0.00002   0.00000   0.00039   0.00024   1.87734
   A61        1.97761   0.00005   0.00000   0.00214   0.00193   1.97954
   A62        1.90825   0.00001   0.00000   0.00121   0.00040   1.90865
   A63        1.90791   0.00004   0.00000  -0.00169  -0.00118   1.90673
   A64        1.90568  -0.00006   0.00000  -0.00171  -0.00109   1.90459
   A65        1.90478  -0.00005   0.00000  -0.00126  -0.00085   1.90392
   A66        1.85565   0.00000   0.00000   0.00126   0.00072   1.85637
   A67        2.30819   0.00028   0.00000   0.00512   0.00340   2.31159
   A68        2.14579  -0.00033   0.00000  -0.00655  -0.00404   2.14174
   A69        1.82920   0.00005   0.00000   0.00142   0.00065   1.82984
   A70        1.90722  -0.00006   0.00000  -0.00359  -0.00193   1.90529
   A71        2.24239  -0.00001   0.00000  -0.00361  -0.00173   2.24065
   A72        2.13358   0.00007   0.00000   0.00720   0.00367   2.13725
   A73        1.91325  -0.00003   0.00000  -0.00054  -0.00014   1.91311
   A74        2.18464   0.00000   0.00000   0.00035   0.00011   2.18475
   A75        2.18530   0.00003   0.00000   0.00018   0.00003   2.18532
   A76        1.90273  -0.00005   0.00000   0.00171   0.00106   1.90378
   A77        2.16999   0.00003   0.00000  -0.00141  -0.00081   2.16918
   A78        2.21047   0.00002   0.00000  -0.00030  -0.00025   2.21022
   A79        1.87238   0.00009   0.00000   0.00102   0.00038   1.87276
   A80        2.21660  -0.00051   0.00000   0.00080   0.00152   2.21812
   A81        2.19410   0.00042   0.00000  -0.00180  -0.00189   2.19220
   A82        1.97661   0.00002   0.00000   0.00681   0.00340   1.98001
   A83        2.13191   0.00064   0.00000  -0.00488  -0.00245   2.12947
   A84        2.14147  -0.00058   0.00000  -0.00503  -0.00253   2.13894
   A85        2.56921   0.00488   0.00000   0.28315   0.14168   2.71089
   A86        1.66415  -0.00072   0.00000  -0.02282  -0.01327   1.65088
   A87        1.56584   0.00030   0.00000  -0.00149   0.00027   1.56611
   A88        1.63797  -0.00033   0.00000  -0.02201  -0.01300   1.62497
   A89        1.53106  -0.00007   0.00000   0.00108   0.00202   1.53309
   A90        2.93046  -0.00025   0.00000  -0.02034  -0.01088   2.91959
    D1       -3.10761   0.00001   0.00000   0.00155   0.00084  -3.10677
    D2        1.04809  -0.00015   0.00000   0.00246   0.00133   1.04942
    D3       -0.98353  -0.00004   0.00000   0.00125   0.00083  -0.98270
    D4        1.10362  -0.00002   0.00000   0.00427   0.00191   1.10553
    D5       -1.02386  -0.00018   0.00000   0.00518   0.00240  -1.02146
    D6       -3.05548  -0.00007   0.00000   0.00397   0.00190  -3.05358
    D7       -1.02730   0.00005   0.00000   0.00129   0.00063  -1.02666
    D8        3.12841  -0.00012   0.00000   0.00220   0.00112   3.12953
    D9        1.09678   0.00000   0.00000   0.00098   0.00062   1.09741
   D10       -0.20709   0.00005   0.00000   0.01677   0.00852  -0.19856
   D11        2.89621   0.00021   0.00000  -0.00094  -0.00016   2.89605
   D12        1.91988  -0.00003   0.00000   0.01215   0.00608   1.92596
   D13       -1.26001   0.00013   0.00000  -0.00556  -0.00261  -1.26262
   D14       -2.33216  -0.00001   0.00000   0.01964   0.00975  -2.32241
   D15        0.77114   0.00016   0.00000   0.00193   0.00106   0.77220
   D16        3.09430   0.00018   0.00000  -0.01344  -0.00647   3.08783
   D17       -0.00959   0.00016   0.00000  -0.00517  -0.00267  -0.01226
   D18       -0.01467   0.00003   0.00000   0.00099   0.00053  -0.01414
   D19       -3.11856   0.00001   0.00000   0.00926   0.00433  -3.11423
   D20       -3.09921  -0.00012   0.00000   0.00667   0.00319  -3.09601
   D21        0.04626  -0.00015   0.00000   0.00232   0.00108   0.04734
   D22        0.01244   0.00000   0.00000  -0.00782  -0.00399   0.00845
   D23       -3.12528  -0.00003   0.00000  -0.01218  -0.00610  -3.13138
   D24        0.01180  -0.00004   0.00000   0.00619   0.00313   0.01493
   D25       -2.97137   0.00010   0.00000   0.02709   0.01251  -2.95885
   D26        3.11818  -0.00003   0.00000  -0.00206  -0.00070   3.11748
   D27        0.13501   0.00011   0.00000   0.01885   0.00868   0.14369
   D28       -0.00553  -0.00002   0.00000   0.01207   0.00613   0.00060
   D29        3.12426  -0.00002   0.00000  -0.01045  -0.00525   3.11901
   D30        3.13219   0.00001   0.00000   0.01645   0.00825   3.14044
   D31       -0.02120   0.00001   0.00000  -0.00606  -0.00313  -0.02434
   D32       -0.00371   0.00004   0.00000  -0.01107  -0.00561  -0.00931
   D33        2.94104  -0.00068   0.00000  -0.06713  -0.03391   2.90713
   D34       -3.13322   0.00003   0.00000   0.01202   0.00608  -3.12714
   D35       -0.18847  -0.00068   0.00000  -0.04405  -0.02222  -0.21069
   D36        0.65947  -0.00101   0.00000  -0.10761  -0.05419   0.60528
   D37        2.50342  -0.00024   0.00000  -0.03664  -0.01763   2.48579
   D38       -0.83021  -0.00070   0.00000  -0.07016  -0.03465  -0.86485
   D39       -2.26859  -0.00048   0.00000  -0.05915  -0.03002  -2.29861
   D40       -0.42464   0.00029   0.00000   0.01183   0.00654  -0.41810
   D41        2.52492  -0.00017   0.00000  -0.02170  -0.01047   2.51444
   D42       -1.08359   0.00013   0.00000  -0.00398  -0.00191  -1.08549
   D43        1.04720   0.00010   0.00000  -0.00335  -0.00161   1.04558
   D44        3.07803   0.00008   0.00000  -0.00140  -0.00067   3.07736
   D45        3.12487   0.00003   0.00000  -0.00067  -0.00036   3.12451
   D46       -1.02753   0.00000   0.00000  -0.00004  -0.00007  -1.02760
   D47        1.00330  -0.00002   0.00000   0.00191   0.00088   1.00417
   D48        1.04829   0.00006   0.00000   0.00102   0.00053   1.04882
   D49       -3.10411   0.00003   0.00000   0.00165   0.00082  -3.10328
   D50       -1.07328   0.00001   0.00000   0.00360   0.00177  -1.07151
   D51       -0.02785   0.00022   0.00000   0.00342   0.00166  -0.02619
   D52        3.13348   0.00008   0.00000   0.00156   0.00063   3.13411
   D53       -2.15896   0.00025   0.00000   0.00650   0.00327  -2.15569
   D54        1.00237   0.00011   0.00000   0.00464   0.00224   1.00461
   D55        2.09482   0.00020   0.00000   0.00024   0.00016   2.09498
   D56       -1.02703   0.00006   0.00000  -0.00163  -0.00088  -1.02790
   D57       -3.12147   0.00003   0.00000   0.01090   0.00540  -3.11607
   D58       -0.01188   0.00014   0.00000   0.00293   0.00160  -0.01028
   D59        0.00334   0.00016   0.00000   0.01279   0.00642   0.00976
   D60        3.11293   0.00027   0.00000   0.00482   0.00263   3.11556
   D61        3.12330  -0.00008   0.00000  -0.00164  -0.00073   3.12257
   D62       -0.02704   0.00004   0.00000  -0.00117  -0.00051  -0.02755
   D63       -0.00282  -0.00019   0.00000  -0.00279  -0.00139  -0.00421
   D64        3.13003  -0.00007   0.00000  -0.00232  -0.00117   3.12886
   D65       -0.00270  -0.00007   0.00000  -0.01840  -0.00928  -0.01197
   D66        3.06502   0.00004   0.00000  -0.03334  -0.01591   3.04911
   D67       -3.11444  -0.00017   0.00000  -0.01062  -0.00554  -3.11998
   D68       -0.04672  -0.00006   0.00000  -0.02556  -0.01217  -0.05889
   D69        0.00124   0.00015   0.00000  -0.00871  -0.00440  -0.00316
   D70       -3.13755   0.00011   0.00000   0.00128   0.00073  -3.13682
   D71       -3.13161   0.00003   0.00000  -0.00921  -0.00464  -3.13624
   D72        0.01279  -0.00001   0.00000   0.00078   0.00049   0.01328
   D73        0.00086  -0.00005   0.00000   0.01635   0.00824   0.00910
   D74       -3.04666   0.00017   0.00000   0.05263   0.02666  -3.02000
   D75        3.13958  -0.00001   0.00000   0.00612   0.00300  -3.14060
   D76        0.09206   0.00021   0.00000   0.04240   0.02143   0.11348
   D77       -0.39914   0.00037   0.00000   0.07208   0.03660  -0.36254
   D78       -2.25050  -0.00022   0.00000   0.00535   0.00206  -2.24844
   D79        1.10074   0.00008   0.00000   0.02851   0.01404   1.11478
   D80        2.64130   0.00028   0.00000   0.03964   0.02037   2.66167
   D81        0.78994  -0.00032   0.00000  -0.02709  -0.01417   0.77576
   D82       -2.14201  -0.00001   0.00000  -0.00394  -0.00219  -2.14420
   D83       -1.07384   0.00003   0.00000  -0.00026   0.00014  -1.07370
   D84        3.07945   0.00006   0.00000  -0.00040  -0.00008   3.07937
   D85        1.05466   0.00004   0.00000  -0.00165  -0.00050   1.05416
   D86        1.05252   0.00001   0.00000   0.00068   0.00019   1.05271
   D87       -1.07738   0.00004   0.00000   0.00053  -0.00003  -1.07740
   D88       -3.10217   0.00001   0.00000  -0.00071  -0.00045  -3.10262
   D89        3.13165  -0.00001   0.00000   0.00065   0.00030   3.13195
   D90        1.00175   0.00002   0.00000   0.00051   0.00008   1.00183
   D91       -1.02304   0.00000   0.00000  -0.00074  -0.00034  -1.02339
   D92        0.01339  -0.00002   0.00000  -0.00279  -0.00148   0.01191
   D93       -3.13290   0.00004   0.00000  -0.00356  -0.00191  -3.13481
   D94        2.14472  -0.00001   0.00000  -0.00102  -0.00044   2.14428
   D95       -1.00156   0.00004   0.00000  -0.00179  -0.00087  -1.00243
   D96       -2.11686  -0.00007   0.00000  -0.00116  -0.00065  -2.11751
   D97        1.02004  -0.00001   0.00000  -0.00193  -0.00108   1.01896
   D98        3.14067   0.00000   0.00000  -0.00328  -0.00175   3.13893
   D99       -0.00374   0.00006   0.00000  -0.00157  -0.00080  -0.00454
   D100       0.00316  -0.00005   0.00000  -0.00259  -0.00137   0.00179
   D101      -3.14126   0.00001   0.00000  -0.00088  -0.00042   3.14151
   D102       3.14038   0.00007   0.00000   0.00481   0.00250  -3.14030
   D103      -0.00235  -0.00004   0.00000   0.00176   0.00091  -0.00144
   D104      -0.00480   0.00012   0.00000   0.00423   0.00218  -0.00262
   D105       3.13564   0.00000   0.00000   0.00118   0.00060   3.13624
   D106      -0.00042  -0.00003   0.00000   0.00004   0.00008  -0.00034
   D107      -3.12667   0.00000   0.00000  -0.00085  -0.00029  -3.12695
   D108      -3.13940  -0.00009   0.00000  -0.00152  -0.00079  -3.14019
   D109       0.01754  -0.00005   0.00000  -0.00241  -0.00116   0.01638
   D110       0.00474  -0.00014   0.00000  -0.00438  -0.00222   0.00252
   D111      -3.13894  -0.00011   0.00000  -0.00286  -0.00148  -3.14042
   D112      -3.13571  -0.00003   0.00000  -0.00133  -0.00063  -3.13634
   D113       0.00380   0.00000   0.00000   0.00019   0.00010   0.00390
   D114      -0.00263   0.00011   0.00000   0.00265   0.00131  -0.00133
   D115       3.12386   0.00006   0.00000   0.00355   0.00170   3.12557
   D116       3.14110   0.00007   0.00000   0.00109   0.00055  -3.14154
   D117      -0.01559   0.00003   0.00000   0.00199   0.00095  -0.01464
   D118      -1.49732  -0.00260   0.00000  -0.15206  -0.07578  -1.57309
   D119       1.09422   0.00220   0.00000   0.13050   0.06470   1.15892
   D120       2.78922   0.00012   0.00000   0.01879   0.00930   2.79852
   D121       1.66232  -0.00255   0.00000  -0.15314  -0.07623   1.58609
   D122      -2.02933   0.00224   0.00000   0.12942   0.06424  -1.96509
   D123      -0.33432   0.00017   0.00000   0.01771   0.00884  -0.32548
   D124      -0.57740   0.00283   0.00000   0.17001   0.08502  -0.49238
   D125       3.13497  -0.00205   0.00000  -0.11412  -0.05705   3.07791
   D126       1.42872   0.00004   0.00000  -0.00123  -0.00063   1.42809
   D127       2.85676   0.00249   0.00000   0.18230   0.09117   2.94793
   D128       0.28594  -0.00239   0.00000  -0.10182  -0.05091   0.23504
   D129      -1.42031  -0.00030   0.00000   0.01107   0.00551  -1.41479
         Item               Value     Threshold  Converged?
 Maximum Force            0.004876     0.000015     NO 
 RMS     Force            0.000614     0.000010     NO 
 Maximum Displacement     0.268302     0.000060     NO 
 RMS     Displacement     0.068136     0.000040     NO 
 Predicted change in Energy=-4.593474D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384188   -2.648116    3.075848
      2          6           0       -2.519622   -3.731367    2.386123
      3          6           0       -1.568640   -3.137576    1.381981
      4          6           0       -1.510639   -1.858658    0.857614
      5          7           0       -0.477782   -3.805447    0.805378
      6          6           0        0.203548   -2.949682   -0.018592
      7          7           0       -0.397945   -1.748224   -0.003270
      8          6           0       -2.046027    4.208491    2.700646
      9          6           0       -0.986812    4.855930    1.778969
     10          6           0       -0.403851    3.865364    0.807373
     11          6           0       -0.656962    2.514008    0.657061
     12          7           0        0.571778    4.153050   -0.160928
     13          6           0        0.886080    3.012975   -0.852375
     14          7           0        0.156858    1.993217   -0.370329
     15          6           0        5.226592    0.279526    2.435485
     16          6           0        5.384744   -0.177617    0.970806
     17          6           0        4.080587   -0.242814    0.219829
     18          6           0        2.771483    0.040050    0.588305
     19          7           0        3.997785   -0.642270   -1.122169
     20          6           0        2.695879   -0.602101   -1.532951
     21          7           0        1.923663   -0.187758   -0.509400
     22          1           0       -4.035406   -3.114026    3.821815
     23          1           0       -4.031671   -2.133320    2.353289
     24          1           0       -2.761452   -1.906370    3.594135
     25          1           0       -3.175200   -4.461807    1.889179
     26          1           0       -1.951502   -4.287516    3.146787
     27          1           0       -2.163605   -1.030336    1.072349
     28          1           0       -0.231065   -4.775742    0.971591
     29          1           0        1.093755   -3.212114   -0.565946
     30          1           0       -2.899900    3.827321    2.125817
     31          1           0       -2.431007    4.955798    3.401009
     32          1           0       -1.617832    3.390504    3.294269
     33          1           0       -1.438782    5.694751    1.229166
     34          1           0       -0.179944    5.283977    2.392086
     35          1           0       -1.332626    1.900635    1.230868
     36          1           0        0.977585    5.068047   -0.329484
     37          1           0        1.611387    2.960470   -1.647864
     38          1           0        4.808765    1.292034    2.498527
     39          1           0        4.583119   -0.403218    3.004133
     40          1           0        6.204938    0.296014    2.925313
     41          1           0        5.863835   -1.167358    0.947519
     42          1           0        6.066739    0.509127    0.448255
     43          1           0        2.403517    0.379499    1.542495
     44          1           0        4.785434   -0.916673   -1.700094
     45          1           0        2.363381   -0.864045   -2.525241
     46          8           0       -1.866923    0.327134   -1.071877
     47          1           0       -2.438732   -0.415445   -1.348295
     48          1           0       -2.233062    1.204638   -1.297365
     49         27           0        0.016523    0.062861   -0.574616
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548105   0.000000
     3  C    2.530805   1.505077   0.000000
     4  C    3.008985   2.619433   1.383458   0.000000
     5  N    3.865443   2.583283   1.403030   2.204429   0.000000
     6  C    4.747458   3.716093   2.266618   2.212805   1.369479
     7  N    4.382742   3.760794   2.284676   1.411172   2.211889
     8  C    6.996035   7.960187   7.478735   6.363466   8.382997
     9  C    7.983734   8.744130   8.024479   6.797719   8.730775
    10  C    7.513574   8.042342   7.122364   5.830259   7.671167
    11  C    6.319479   6.742690   5.770361   4.459731   6.323734
    12  N    8.507775   8.843543   7.753398   6.443176   8.085357
    13  C    8.106422   8.220269   6.989082   5.692199   7.148366
    14  N    6.779168   6.894378   5.689725   4.373252   5.950593
    15  C    9.117384   8.723161   7.678648   7.242361   7.203065
    16  C    9.350334   8.781302   7.568353   7.098241   6.896212
    17  C    8.346568   7.773390   6.453217   5.854872   5.814977
    18  C    7.162848   6.741775   5.437268   4.691928   5.039116
    19  N    8.725841   8.020426   6.594119   5.978451   5.809632
    20  C    7.899014   7.235530   5.754266   4.998853   5.079501
    21  N    6.861534   6.378401   4.947214   4.056484   4.536877
    22  H    1.094360   2.177137   3.469623   4.091074   4.715257
    23  H    1.098335   2.200256   2.831694   2.944161   4.221630
    24  H    1.098457   2.201906   2.798624   3.009212   4.074163
    25  H    2.177461   1.100126   2.142866   3.257495   2.980184
    26  H    2.178361   1.100305   2.140907   3.366604   2.808280
    27  H    2.849744   3.024619   2.211406   1.076380   3.257992
    28  H    4.347054   2.886020   2.154325   3.187426   1.014874
    29  H    5.799374   4.694766   3.299746   3.262091   2.168479
    30  H    6.562649   7.572723   7.129890   5.989052   8.115994
    31  H    7.670319   8.746696   8.385872   7.331627   9.344079
    32  H    6.295446   7.235952   6.802579   5.788132   7.699091
    33  H    8.763461   9.558162   8.834603   7.562883   9.558079
    34  H    8.582121   9.313998   8.594844   7.425806   9.231683
    35  H    5.320150   5.870522   5.045999   3.781969   5.785427
    36  H    9.495289   9.850618   8.760401   7.455180   9.063382
    37  H    8.872737   8.838494   7.515231   6.264859   7.494041
    38  H    9.109476   8.885519   7.844705   7.249436   7.536488
    39  H    8.277843   7.868128   6.924754   6.622668   6.482469
    40  H   10.032044   9.624369   8.637125   8.273338   8.122491
    41  H    9.604601   8.884035   7.701441   7.407351   6.869922
    42  H   10.304973   9.770503   8.512890   7.949254   7.846900
    43  H    6.709334   6.469021   5.307882   4.560595   5.134102
    44  H    9.620304   8.830827   7.403097   6.860739   6.505678
    45  H    8.221293   7.495783   5.991337   5.238415   5.274190
    46  O    5.325207   5.371705   4.256126   2.937271   4.746790
    47  H    5.044973   4.994774   3.952400   2.794684   4.469423
    48  H    5.940858   6.165578   5.145403   3.814395   5.709946
    49  Co   5.678039   5.440053   4.072322   2.841785   4.136729
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343700   0.000000
     8  C    7.980870   6.746094   0.000000
     9  C    8.097886   6.865711   1.546157   0.000000
    10  C    6.891734   5.671820   2.529616   1.505013   0.000000
    11  C    5.572153   4.320851   2.996166   2.617647   1.383047
    12  N    7.113694   5.982495   3.878734   2.585816   1.404359
    13  C    6.059234   5.003870   4.759250   3.718625   2.268314
    14  N    4.955618   3.800121   4.380756   3.758003   2.281733
    15  C    6.456102   6.457144   8.270312   7.744732   6.871017
    16  C    5.958863   6.070842   8.800378   8.160052   7.062595
    17  C    4.734491   4.730040   7.968938   7.355722   6.110034
    18  C    3.987619   3.686890   6.711653   6.223758   4.976321
    19  N    4.575835   4.668780   8.641265   7.968250   6.589104
    20  C    3.743812   3.636656   7.971876   7.370286   5.919770
    21  N    3.290579   2.842725   6.737198   6.256699   4.855822
    22  H    5.722279   5.452322   7.670326   8.774243   8.425374
    23  H    4.922331   4.348061   6.654473   7.645301   7.178798
    24  H    4.788687   4.307262   6.221068   7.223080   6.829146
    25  H    4.164379   4.319495   8.781092   9.571907   8.842649
    26  H    4.056312   4.334097   8.508238   9.295383   8.621921
    27  H    3.236890   2.188579   5.487302   6.044194   5.209109
    28  H    2.122228   3.184976   9.327388   9.694954   8.644393
    29  H    1.077467   2.164428   8.694495   8.655676   7.363391
    30  H    7.756136   6.471437   1.097642   2.199602   2.823120
    31  H    9.007284   7.788862   1.094160   2.174095   3.467760
    32  H    7.381763   6.226428   1.097653   2.200408   2.807827
    33  H    8.887090   7.615781   2.177835   1.100082   2.143747
    34  H    8.587874   7.432167   2.175809   1.100079   2.138671
    35  H    5.238946   3.963697   2.827612   3.025520   2.214075
    36  H    8.061003   6.961325   4.366091   2.889536   2.155750
    37  H    6.290185   5.377165   5.817540   4.699638   3.302758
    38  H    6.748041   6.527785   7.452163   6.841625   6.054204
    39  H    5.899321   5.971977   8.081184   7.757822   6.922169
    40  H    7.430868   7.506902   9.134352   8.592335   7.803975
    41  H    6.012395   6.360133   9.723123   9.159841   8.039392
    42  H    6.823365   6.862335   9.196496   8.391549   7.298071
    43  H    4.284893   3.842498   5.983388   5.620382   4.535744
    44  H    5.287178   5.517074   9.607428   8.873874   7.488921
    45  H    3.911272   3.842790   8.513718   7.903679   6.413361
    46  O    4.016687   2.758066   5.415620   5.423275   4.265118
    47  H    3.895139   2.783919   6.158646   6.298828   5.207011
    48  H    4.983041   3.709680   5.004219   4.934461   3.854270
    49  Co   3.069129   1.943772   5.671658   5.433190   4.067632
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205758   0.000000
    13  C    2.215478   1.369910   0.000000
    14  N    1.410339   2.209272   1.343145   0.000000
    15  C    6.540024   6.588842   6.092767   6.042477   0.000000
    16  C    6.621593   6.572682   5.808774   5.817384   1.542490
    17  C    5.498692   5.637405   4.685580   4.554533   2.548588
    18  C    4.228408   4.724069   3.803760   3.401486   3.081717
    19  N    5.898680   5.971315   4.807943   4.718451   3.875123
    20  C    5.074232   5.385695   4.099674   3.812347   4.788555
    21  N    3.914052   4.559785   3.382145   2.810266   4.449723
    22  H    7.287271   9.481497   9.143807   7.825157   9.961060
    23  H    5.988615   8.187275   7.806722   6.479983   9.567864
    24  H    5.709206   7.869403   7.568084   6.280151   8.362384
    25  H    7.518087   9.615536   8.937700   7.607583   9.662753
    26  H    7.357669   9.410158   8.794449   7.500859   8.537497
    27  H    3.873605   5.989222   5.417887   4.075260   7.628164
    28  H    7.308952   9.036066   8.077065   6.911588   7.581869
    29  H    6.111403   7.394738   6.235135   5.292591   6.187123
    30  H    2.985432   4.169875   4.885328   4.351833   8.872577
    31  H    4.079071   4.727422   5.733141   5.449488   9.024333
    32  H    2.940472   4.161040   4.858678   4.304789   7.567155
    33  H    3.325007   2.889906   4.114574   4.336566   8.672201
    34  H    3.303117   2.891706   4.101266   4.309695   7.367296
    35  H    1.077962   3.261475   3.240348   2.188827   6.863121
    36  H    3.188750   1.015042   2.122524   3.182741   6.973453
    37  H    3.264570   2.171178   1.077790   2.164100   6.077080
    38  H    5.895624   5.762826   5.438532   5.510193   1.097145
    39  H    6.440295   6.846024   6.341225   6.059842   1.097068
    40  H    7.559771   7.492270   7.067041   7.093732   1.094242
    41  H    7.493839   7.585596   6.744839   6.655490   2.171082
    42  H    7.019353   6.621471   5.899163   6.148114   2.169711
    43  H    3.834926   4.527318   3.869524   3.363103   2.962630
    44  H    6.851674   6.769492   5.600511   5.626673   4.327646
    45  H    5.537217   5.828470   4.473499   4.204324   5.840765
    46  O    3.039022   4.627604   3.852395   2.713612   7.913394
    47  H    3.972135   5.598585   4.801497   3.673576   8.576548
    48  H    2.831665   4.225133   3.632788   2.681972   8.392642
    49  Co   2.824665   4.148384   3.088114   1.946202   6.021003
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506335   0.000000
    18  C    2.650060   1.389079   0.000000
    19  N    2.553449   1.402633   2.212487   0.000000
    20  C    3.698511   2.262464   2.217612   1.365766   0.000000
    21  N    3.764332   2.277526   1.405579   2.209988   1.347462
    22  H   10.270832   9.332069   8.169303   9.751139   8.960663
    23  H    9.716219   8.598511   7.356739   8.875483   7.918801
    24  H    8.731034   7.808128   6.590670   8.338391   7.600697
    25  H    9.616150   8.557633   7.571131   8.666533   7.815233
    26  H    8.686004   7.830248   6.897842   8.179597   7.555155
    27  H    7.597040   6.351135   5.072979   6.552040   5.530421
    28  H    7.258104   6.301026   5.688062   6.273165   5.679702
    29  H    5.475616   4.284315   3.837139   3.917509   3.211553
    30  H    9.274099   8.302168   6.990848   8.837688   8.019919
    31  H    9.661460   8.918875   7.690370   9.650227   9.028796
    32  H    8.195489   7.424632   6.149298   8.203862   7.605987
    33  H    9.006219   8.169264   7.079031   8.674265   8.023407
    34  H    7.925579   7.308642   6.281984   8.057531   7.636896
    35  H    7.036322   5.909268   4.551744   6.357392   5.489192
    36  H    6.973579   6.175404   5.416749   6.508278   6.045779
    37  H    5.562665   4.454913   3.856829   4.353273   3.725753
    38  H    2.196715   2.842264   3.060544   4.184335   4.929995
    39  H    2.197252   2.833835   3.052005   4.174461   4.917963
    40  H    2.171898   3.481788   4.161219   4.704680   5.744235
    41  H    1.099845   2.136420   3.339088   2.835748   4.063028
    42  H    1.099906   2.135976   3.331420   2.841217   4.064813
    43  H    3.086247   2.224698   1.077545   3.268966   3.241509
    44  H    2.835328   2.153369   3.195010   1.014734   2.119701
    45  H    4.671420   3.296989   3.267738   2.165427   1.078800
    46  O    7.550762   6.112791   4.934920   5.944499   4.679233
    47  H    8.163429   6.707483   5.577117   6.444481   5.141319
    48  H    8.067602   6.652756   5.473344   6.501171   5.254927
    49  Co   5.591419   4.152252   2.990437   4.080131   2.922247
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.926725   0.000000
    23  H    6.888120   1.765890   0.000000
    24  H    6.460877   1.770093   1.790157   0.000000
    25  H    7.072417   2.508297   2.524043   3.099729   0.000000
    26  H    6.722545   2.485035   3.097951   2.554602   1.763347
    27  H    4.462917   3.924916   2.519335   2.735738   3.669541
    28  H    5.280700   5.035682   4.830744   4.638307   3.099751
    29  H    3.136667   6.750583   5.996309   5.820126   5.080684
    30  H    6.806761   7.235197   6.071399   5.920333   8.297073
    31  H    7.791702   8.238521   7.342713   6.872834   9.567170
    32  H    6.309837   6.959301   6.101204   5.427215   8.127635
    33  H    6.995182   9.542475   8.322585   8.069670  10.325039
    34  H    6.540923   9.350677   8.357847   7.733706  10.208074
    35  H    4.241855   6.258183   4.981713   4.703177   6.656509
    36  H    5.343307  10.455127   9.173309   8.832762  10.629497
    37  H    3.362284   9.934947   8.590694   8.383699   9.513794
    38  H    4.422806   9.969143   9.481954   8.290858   9.860105
    39  H    4.411807   9.071717   8.810871   7.519993   8.826481
    40  H    5.510046  10.830362  10.536462   9.257104  10.568700
    41  H    4.313604  10.490285  10.041430   9.052419   9.666657
    42  H    4.309040  11.249955  10.610823   9.678231  10.592444
    43  H    2.182273   7.672011   6.955810   6.009271   7.394628
    44  H    3.184148  10.636120   9.780157   9.271669   9.424571
    45  H    2.171252   9.289350   8.142961   8.049666   7.943984
    46  O    3.866528   6.363342   4.740436   5.249800   5.780432
    47  H    4.448155   6.046631   4.380671   5.172487   5.234183
    48  H    4.453989   6.935799   5.263481   5.821026   6.568887
    49  Co   1.924642   6.770476   5.457446   5.382705   6.060528
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.867493   0.000000
    28  H    2.815980   4.215796   0.000000
    29  H    4.920819   4.249067   2.562050   0.000000
    30  H    8.233614   5.024814   9.081168   8.529275   0.000000
    31  H    9.259234   6.428683  10.268627   9.740405   1.766193
    32  H    7.686681   4.977812   8.602647   8.114711   1.788795
    33  H   10.177711   6.765852  10.543062   9.432308   2.534984
    34  H    9.763271   6.748864  10.159644   9.086024   3.096919
    35  H    6.507454   3.050614   6.771608   5.937683   2.639962
    36  H   10.401469   7.001606  10.002691   8.284352   4.754240
    37  H    9.392345   6.129980   8.372882   6.288027   5.945067
    38  H    8.789358   7.486075   8.034260   6.593910   8.123429
    39  H    7.603248   7.045804   6.813704   5.728091   8.640861
    40  H    9.358702   8.673246   8.423887   7.114777   9.798337
    41  H    8.697796   8.029580   7.082995   5.406040  10.155701
    42  H    9.725330   8.396309   8.238086   6.293394   9.706969
    43  H    6.581867   4.802841   5.817514   4.365855   6.352478
    44  H    8.957741   7.482547   6.869904   4.492642   9.808539
    45  H    7.906344   5.784800   5.853235   3.311226   8.446502
    46  O    6.252941   2.555083   5.735080   4.641967   4.852175
    47  H    5.952822   2.512629   5.409978   4.572953   5.503016
    48  H    7.070609   3.258140   6.702321   5.577668   4.363636
    49  Co   6.053738   2.942878   5.085680   3.447604   5.474397
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767143   0.000000
    33  H    2.499492   3.099397   0.000000
    34  H    2.488556   2.542970   1.762326   0.000000
    35  H    3.905122   2.560991   3.795601   3.758205   0.000000
    36  H    5.054471   4.762554   2.942954   2.965374   4.219511
    37  H    6.768561   5.919246   5.005710   4.992870   4.251771
    38  H    8.164064   6.807197   7.747711   6.390160   6.300320
    39  H    8.835980   7.275184   8.752087   7.443491   6.591528
    40  H    9.824430   8.420673   9.510507   8.119780   7.890553
    41  H   10.597975   9.069547  10.024774   8.957331   7.828277
    42  H   10.035106   8.686471   9.156057   8.099304   7.569636
    43  H    6.911528   5.320349   6.566075   5.608028   4.045953
    44  H   10.610570   9.192238   9.541088   8.935825   7.345639
    45  H    9.590474   8.235165   8.459895   8.273258   5.950822
    46  O    6.461381   5.339430   5.855717   6.278155   2.839721
    47  H    7.169812   6.059085   6.706541   7.181642   3.638650
    48  H    6.015406   5.122463   5.212999   5.870976   2.772573
    49  Co   6.762901   5.358413   6.090134   6.008325   2.908159
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565486   0.000000
    38  H    6.077323   5.495403   0.000000
    39  H    7.351709   6.464261   1.783378   0.000000
    40  H    7.790458   7.008137   1.767344   1.767890   0.000000
    41  H    8.024118   6.469798   3.093123   2.540434   2.483844
    42  H    6.876636   5.500269   2.529636   3.092898   2.490048
    43  H    5.245958   4.179387   2.744436   2.738557   4.045980
    44  H    7.224622   5.010942   4.744191   4.736488   4.987985
    45  H    6.475454   3.995272   5.988892   5.976084   6.768445
    46  O    5.578408   4.400552   7.631751   7.664875   9.007410
    47  H    6.540480   5.281099   8.380915   8.261366   9.668658
    48  H    5.115758   4.240942   8.000235   8.218784   9.479265
    49  Co   5.102511   3.477296   5.824144   5.820522   7.113393
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760976   0.000000
    43  H    3.836739   3.825357   0.000000
    44  H    2.869781   2.879244   4.227052   0.000000
    45  H    4.940166   4.943899   4.253762   2.559293   0.000000
    46  O    8.128720   8.080032   5.007429   6.796732   4.628892
    47  H    8.646893   8.742166   5.695260   7.250074   4.964548
    48  H    8.730728   8.509855   5.499412   7.343122   5.187911
    49  Co   6.166149   6.152279   3.206270   4.996869   3.189332
                   46         47         48         49
    46  O    0.000000
    47  H    0.977136   0.000000
    48  H    0.977198   1.633879   0.000000
    49  Co   1.965827   2.618326   2.624243   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.789252    1.828305    1.710347
      2          6           0       -5.092272    0.402257    1.189582
      3          6           0       -3.937341   -0.170718    0.412991
      4          6           0       -2.791676    0.442101   -0.062257
      5          7           0       -3.789488   -1.519916    0.057611
      6          6           0       -2.597201   -1.697462   -0.592313
      7          7           0       -1.958880   -0.517990   -0.675512
      8          6           0        1.604093    4.668644    1.756327
      9          6           0        2.852647    4.052854    1.083632
     10          6           0        2.504409    2.862258    0.231414
     11          6           0        1.280509    2.259235    0.005028
     12          7           0        3.418899    2.097881   -0.511323
     13          6           0        2.759730    1.079170   -1.147229
     14          7           0        1.452778    1.147170   -0.845086
     15          6           0        2.535243   -3.469017    2.900661
     16          6           0        2.448753   -4.087057    1.490051
     17          6           0        1.761753   -3.197063    0.487561
     18          6           0        1.205095   -1.928277    0.586831
     19          7           0        1.570009   -3.569820   -0.850970
     20          6           0        0.924403   -2.567955   -1.517884
     21          7           0        0.689327   -1.551419   -0.665213
     22          1           0       -5.636307    2.195375    2.298038
     23          1           0       -4.637295    2.532803    0.881534
     24          1           0       -3.903466    1.839469    2.359859
     25          1           0       -5.990219    0.427232    0.554488
     26          1           0       -5.327781   -0.256752    2.038648
     27          1           0       -2.513327    1.477624    0.031588
     28          1           0       -4.463716   -2.253443    0.250811
     29          1           0       -2.235870   -2.646776   -0.951726
     30          1           0        0.889576    5.042513    1.011676
     31          1           0        1.902091    5.517922    2.378510
     32          1           0        1.098781    3.944194    2.407998
     33          1           0        3.355649    4.815183    0.470425
     34          1           0        3.573736    3.749682    1.857125
     35          1           0        0.322639    2.533845    0.416216
     36          1           0        4.416055    2.276668   -0.574782
     37          1           0        3.232632    0.344982   -1.778865
     38          1           0        3.116624   -2.538579    2.897787
     39          1           0        1.539661   -3.261137    3.311952
     40          1           0        3.034077   -4.166824    3.580069
     41          1           0        1.915103   -5.047202    1.544802
     42          1           0        3.463101   -4.316322    1.131819
     43          1           0        1.146092   -1.289452    1.452582
     44          1           0        1.867904   -4.448698   -1.261479
     45          1           0        0.657006   -2.607068   -2.562288
     46          8           0       -0.951255    1.694054   -1.978770
     47          1           0       -1.841557    1.679086   -2.381178
     48          1           0       -0.411981    2.460281   -2.256251
     49         27           0       -0.172261    0.110295   -1.113119
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2024795      0.1799842      0.1203945
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2200.6047025421 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13267 LenP2D=   52409.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.50D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999137   -0.006382   -0.003990    0.040856 Ang=  -4.76 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7894 S= 0.5195
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX=  1.08D-02 DF= -2.81D-07 DXR=  5.12D-02 DFR=  2.63D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
     Accept linear search using points  4 and  5.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=9.47D-05 Max=7.14D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.36D-05 Max=3.43D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.55D-05 Max=1.30D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.02D-05 Max=1.51D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.16D-05 Max=1.29D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.18D-05 Max=5.15D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.09D-05 Max=4.38D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.25D-06 Max=4.67D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.25D-06 Max=2.19D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.14D-06 Max=2.35D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.90D-06 Max=2.38D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.45D-06 Max=1.39D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.82D-06 Max=1.35D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.45D-06 Max=1.18D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.33D-06 Max=7.49D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.07D-06 Max=4.35D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.50D-07 Max=2.25D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.61D-07 Max=2.07D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.04D-07 Max=1.52D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.49D-07 Max=1.20D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.32D-07 Max=4.36D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=9.86D-08 Max=3.30D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.01D-08 Max=2.74D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.44D-08 Max=1.22D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.74D-08 Max=9.58D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.19D-08 Max=9.02D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=9.62D-09 Max=6.71D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=6.01D-09 Max=3.18D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.61D-09 Max=1.28D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.43D-05 Max=2.05D-03 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.07D-05 Max=2.27D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.00D-05 Max=1.68D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.80D-05 Max=1.25D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.77D-05 Max=1.22D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.62D-05 Max=7.18D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.38D-05 Max=3.72D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.88D-06 Max=4.18D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.12D-06 Max=3.11D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.62D-06 Max=3.31D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.74D-06 Max=3.27D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.04D-06 Max=1.92D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.36D-06 Max=1.80D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.07D-06 Max=1.03D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.96D-06 Max=9.25D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.62D-06 Max=6.18D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.10D-06 Max=4.06D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.42D-07 Max=2.70D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=5.56D-07 Max=3.78D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.46D-07 Max=1.92D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.13D-07 Max=5.04D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.25D-07 Max=3.52D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.32D-08 Max=1.73D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.83D-08 Max=1.93D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.10D-08 Max=1.23D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.79D-08 Max=1.04D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.06D-08 Max=6.63D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=5.30D-09 Max=3.38D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=3.50D-09 Max=1.48D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Minimum is close to point  2 DX=  1.29D-02 DF= -4.33D-09 DXR=  1.27D-02 DFR=  1.62D-04 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.29D-07 Max=4.41D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=8.21D-07 Max=5.50D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.94D-07 Max=2.67D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.22D-07 Max=1.04D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.39D-07 Max=1.54D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.49D-07 Max=1.11D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.50D-07 Max=1.21D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.21D-07 Max=7.83D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.76D-08 Max=4.51D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=8.00D-08 Max=2.62D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.22D-08 Max=2.28D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.57D-08 Max=1.84D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.57D-08 Max=1.09D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.30D-08 Max=6.20D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.17D-08 Max=7.80D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.24D-09 Max=4.57D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.22D-09 Max=3.51D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.28D-09 Max=4.19D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=5.51D-09 Max=3.73D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.79D-09 Max=1.04D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.75D-09 Max=5.71D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.20D-09 Max=5.66D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.12D-10 Max=4.14D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.46D-10 Max=1.97D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.40D-10 Max=9.76D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.96D-10 Max=7.45D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.09D-10 Max=5.28D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=4.12D-11 Max=1.86D-09 NDo=     1
 Linear equations converged to 5.034D-10 5.034D-09 after    27 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54300006     a.u. after   13 cycles
            Convg  =    0.1642D-06                   115 Fock formations.
              S**2 =  0.7574                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7574 S= 0.5037
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7574,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13267 LenP2D=   52409.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000092174   -0.000547898    0.000082070
      3        6           0.000991283    0.001527342    0.000453310
      4        6           0.000400427   -0.001708367    0.002126303
      5        7           0.000028499    0.000297194   -0.001016301
      6        6           0.000536423   -0.000842403    0.001643003
      7        7          -0.004299993    0.000874407   -0.003854906
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000645644    0.000528717   -0.000596689
     10        6           0.000082825   -0.000279520    0.000038901
     11        6           0.001292652    0.001100423    0.000679850
     12        7          -0.000494877    0.000237826   -0.000062617
     13        6           0.000481684    0.000174984    0.001778365
     14        7          -0.003878519   -0.002024354   -0.002946743
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000175809    0.000011447   -0.000083547
     17        6          -0.000559826    0.000623974    0.000761288
     18        6           0.000839296   -0.000409593   -0.000711020
     19        7           0.000352757   -0.000181164    0.000048162
     20        6          -0.000445340   -0.000183211   -0.000253927
     21        7           0.000535897   -0.001107220    0.000700731
     22        1          -0.000157458   -0.000059376   -0.000132500
     23        1           0.000408062   -0.000024853    0.000671920
     24        1          -0.000548837   -0.000754352   -0.000652488
     25        1           0.000303599    0.000068203    0.000499534
     26        1          -0.000289307    0.000453892   -0.000696541
     27        1           0.000287909    0.000112354    0.000009737
     28        1          -0.000015544   -0.000121291   -0.000106940
     29        1          -0.000441199   -0.000136181   -0.000237831
     30        1           0.000412166   -0.000108284    0.000202831
     31        1          -0.000089656    0.000026822    0.000159552
     32        1          -0.000189314    0.000354918   -0.000192609
     33        1           0.000181597   -0.000403366    0.000267771
     34        1          -0.000328392   -0.000008985   -0.000284186
     35        1          -0.000062862    0.000220214   -0.000372139
     36        1          -0.000154691    0.000022526   -0.000073173
     37        1          -0.000094653    0.000187013    0.000012842
     38        1          -0.000084593   -0.000108934   -0.000015251
     39        1           0.000083917    0.000041498   -0.000056632
     40        1           0.000054472   -0.000001584    0.000073033
     41        1          -0.000030959    0.000046727    0.000020693
     42        1           0.000032084   -0.000138587   -0.000066342
     43        1          -0.000021410    0.000015644   -0.000399010
     44        1           0.000123863    0.000078925    0.000011873
     45        1          -0.000053675    0.000211005   -0.000090079
     46        8          -0.001751971   -0.000878976   -0.001459891
     47        1          -0.000505809    0.000677362    0.000444806
     48        1           0.000496061   -0.000686782   -0.000032633
     49       27           0.006467686    0.002518632    0.003543321
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006467686 RMS     0.001058993

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001833483 RMS     0.000355016
 Search for a local minimum.
 Step number  40 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   36   38   39   40
 ITU=  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00013   0.00095   0.00184   0.00230   0.00238
     Eigenvalues ---    0.00251   0.00416   0.00677   0.00763   0.00961
     Eigenvalues ---    0.01168   0.01438   0.01483   0.01530   0.01678
     Eigenvalues ---    0.01788   0.01845   0.01870   0.01884   0.01915
     Eigenvalues ---    0.01991   0.02057   0.02166   0.02226   0.02273
     Eigenvalues ---    0.02289   0.02572   0.03080   0.03543   0.03612
     Eigenvalues ---    0.03942   0.04006   0.04159   0.04301   0.04524
     Eigenvalues ---    0.04885   0.05175   0.05296   0.05318   0.05330
     Eigenvalues ---    0.05387   0.05432   0.05493   0.05573   0.05588
     Eigenvalues ---    0.05658   0.07042   0.08799   0.09304   0.09406
     Eigenvalues ---    0.09535   0.09825   0.11448   0.11761   0.12271
     Eigenvalues ---    0.12825   0.12933   0.13204   0.13648   0.15854
     Eigenvalues ---    0.15921   0.15952   0.15988   0.15995   0.15997
     Eigenvalues ---    0.16000   0.16002   0.16005   0.16008   0.16010
     Eigenvalues ---    0.16016   0.16039   0.16060   0.16086   0.16115
     Eigenvalues ---    0.16233   0.16287   0.16433   0.20445   0.21931
     Eigenvalues ---    0.22249   0.22524   0.22787   0.22992   0.23457
     Eigenvalues ---    0.23484   0.23895   0.24189   0.24271   0.24717
     Eigenvalues ---    0.25119   0.26711   0.27727   0.28023   0.29519
     Eigenvalues ---    0.31728   0.32140   0.32202   0.33710   0.33715
     Eigenvalues ---    0.33727   0.33805   0.33925   0.34012   0.34024
     Eigenvalues ---    0.34037   0.34074   0.34107   0.34188   0.34228
     Eigenvalues ---    0.34251   0.34344   0.36012   0.36099   0.36196
     Eigenvalues ---    0.36326   0.36358   0.36380   0.38587   0.39714
     Eigenvalues ---    0.39965   0.42316   0.42759   0.42839   0.45022
     Eigenvalues ---    0.45402   0.45424   0.45572   0.45587   0.45758
     Eigenvalues ---    0.47441   0.49434   0.49617   0.50112   0.50607
     Eigenvalues ---    0.54294   0.54740   0.549331000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39
 RFO step:  Lambda=-1.62841016D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.07772   -0.07772
 Iteration  1 RMS(Cart)=  0.19231042 RMS(Int)=  0.10606558
 Iteration  2 RMS(Cart)=  0.13673948 RMS(Int)=  0.05801713
 Iteration  3 RMS(Cart)=  0.10853327 RMS(Int)=  0.01983302
 Iteration  4 RMS(Cart)=  0.04280581 RMS(Int)=  0.00384182
 Iteration  5 RMS(Cart)=  0.00228085 RMS(Int)=  0.00361317
 New curvilinear step failed, DQL= 6.98D-05 SP=-4.87D-02.
 ITry= 1 IFail=1 DXMaxC= 1.88D+00 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17860312 RMS(Int)=  0.09035043
 Iteration  2 RMS(Cart)=  0.13225347 RMS(Int)=  0.04456369
 Iteration  3 RMS(Cart)=  0.10491112 RMS(Int)=  0.00976597
 Iteration  4 RMS(Cart)=  0.01559752 RMS(Int)=  0.00293392
 Iteration  5 RMS(Cart)=  0.00027173 RMS(Int)=  0.00292759
 New curvilinear step failed, DQL= 2.39D-05 SP=-6.27D-03.
 ITry= 2 IFail=1 DXMaxC= 1.65D+00 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16562778 RMS(Int)=  0.07477164
 Iteration  2 RMS(Cart)=  0.12483201 RMS(Int)=  0.03169458
 Iteration  3 RMS(Cart)=  0.07959235 RMS(Int)=  0.00468553
 Iteration  4 RMS(Cart)=  0.00704454 RMS(Int)=  0.00231466
 New curvilinear step failed, DQL= 2.81D-04 SP=-2.28D-02.
 ITry= 3 IFail=1 DXMaxC= 1.42D+00 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15262047 RMS(Int)=  0.05940589
 Iteration  2 RMS(Cart)=  0.11851990 RMS(Int)=  0.01935373
 Iteration  3 RMS(Cart)=  0.04395130 RMS(Int)=  0.00220302
 Iteration  4 RMS(Cart)=  0.00238286 RMS(Int)=  0.00177365
 New curvilinear step failed, DQL= 6.30D-05 SP=-5.72D-02.
 ITry= 4 IFail=1 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13971624 RMS(Int)=  0.04463535
 Iteration  2 RMS(Cart)=  0.10898675 RMS(Int)=  0.00964263
 Iteration  3 RMS(Cart)=  0.01586738 RMS(Int)=  0.00131727
 Iteration  4 RMS(Cart)=  0.00028897 RMS(Int)=  0.00130391
 New curvilinear step failed, DQL= 4.53D-05 SP=-3.78D-03.
 ITry= 5 IFail=1 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12617849 RMS(Int)=  0.03058569
 Iteration  2 RMS(Cart)=  0.08022602 RMS(Int)=  0.00426935
 Iteration  3 RMS(Cart)=  0.00666251 RMS(Int)=  0.00090544
 Iteration  4 RMS(Cart)=  0.00000997 RMS(Int)=  0.00090543
 New curvilinear step failed, DQL= 1.92D-04 SP=-3.94D-05.
 ITry= 6 IFail=1 DXMaxC= 8.53D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11406992 RMS(Int)=  0.01768746
 Iteration  2 RMS(Cart)=  0.04220164 RMS(Int)=  0.00135459
 Iteration  3 RMS(Cart)=  0.00204339 RMS(Int)=  0.00057893
 New curvilinear step failed, DQL= 4.12D-05 SP=-3.93D-02.
 ITry= 7 IFail=1 DXMaxC= 6.82D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09925011 RMS(Int)=  0.00777717
 Iteration  2 RMS(Cart)=  0.01392676 RMS(Int)=  0.00035573
 Iteration  3 RMS(Cart)=  0.00023576 RMS(Int)=  0.00032525
 New curvilinear step failed, DQL= 1.90D-06 SP=-3.59D-02.
 ITry= 8 IFail=1 DXMaxC= 5.09D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06981474 RMS(Int)=  0.00322207
 Iteration  2 RMS(Cart)=  0.00566899 RMS(Int)=  0.00014677
 Iteration  3 RMS(Cart)=  0.00002263 RMS(Int)=  0.00014646
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014646
 ITry= 9 IFail=0 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 1.18D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39519  -0.00004   0.00000   0.00000   0.00000  -6.39519
    Y1       -5.00421  -0.00071   0.00000   0.00000   0.00000  -5.00421
    Z1        5.81251   0.00020   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00038   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95290   0.00053   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00029   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00007   0.00000   0.00000   0.00000   9.87683
   Y15        0.52823  -0.00012   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00008   0.00000   0.00000   0.00000   4.60240
    R1        2.92549  -0.00008   0.00024   0.00514   0.00130   2.92680
    R2        2.06804   0.00003   0.00000   0.00543   0.00113   2.06917
    R3        2.07555  -0.00069   0.00013   0.02883   0.00590   2.08145
    R4        2.07578  -0.00113   0.00021   0.03360   0.00686   2.08265
    R5        2.84418  -0.00001   0.00009   0.00357   0.00075   2.84494
    R6        2.07894  -0.00045   0.00008   0.02594   0.00527   2.08420
    R7        2.07927  -0.00086   0.00012   0.03066   0.00626   2.08553
    R8        2.61436  -0.00112   0.00014   0.00444   0.00097   2.61532
    R9        2.65134  -0.00007  -0.00023   0.01568   0.00296   2.65430
   R10        2.66673   0.00045  -0.00010   0.05915   0.01164   2.67837
   R11        2.03406  -0.00009   0.00001   0.00104   0.00021   2.03428
   R12        2.58794  -0.00100   0.00054  -0.01479  -0.00239   2.58555
   R13        1.91783   0.00009  -0.00003   0.00179   0.00033   1.91817
   R14        2.53922   0.00070  -0.00044  -0.01146  -0.00277   2.53646
   R15        2.03612  -0.00021   0.00002   0.00849   0.00172   2.03784
   R16        3.67320   0.00033  -0.00368   0.00959  -0.00183   3.67137
   R17        2.92181   0.00055   0.00016  -0.02581  -0.00492   2.91689
   R18        2.07424  -0.00039   0.00005   0.00116   0.00025   2.07449
   R19        2.06766   0.00015  -0.00004   0.00077   0.00013   2.06779
   R20        2.07426  -0.00044   0.00008   0.00232   0.00053   2.07479
   R21        2.84406  -0.00029   0.00003   0.00615   0.00125   2.84531
   R22        2.07885  -0.00052   0.00007   0.00422   0.00092   2.07977
   R23        2.07885  -0.00040   0.00006   0.00416   0.00089   2.07974
   R24        2.61358  -0.00051  -0.00004  -0.00172  -0.00052   2.61306
   R25        2.65385  -0.00077  -0.00001   0.01433   0.00267   2.65652
   R26        2.66516   0.00023   0.00014   0.00700   0.00167   2.66683
   R27        2.03705  -0.00028   0.00010  -0.00025   0.00005   2.03711
   R28        2.58876  -0.00001   0.00022  -0.02206  -0.00420   2.58455
   R29        1.91815  -0.00003   0.00001  -0.00051  -0.00009   1.91806
   R30        2.53818   0.00031  -0.00024   0.00329   0.00059   2.53877
   R31        2.03673  -0.00008   0.00001   0.00226   0.00046   2.03719
   R32        3.67779  -0.00080  -0.00009  -0.10305  -0.02074   3.65705
   R33        2.91488   0.00008  -0.00006  -0.00212  -0.00050   2.91439
   R34        2.07330  -0.00007   0.00002   0.00060   0.00016   2.07347
   R35        2.07316  -0.00010   0.00002   0.00011   0.00003   2.07319
   R36        2.06782   0.00008  -0.00002   0.00255   0.00049   2.06831
   R37        2.84656  -0.00007   0.00002   0.00051   0.00012   2.84668
   R38        2.07841  -0.00006   0.00002   0.00089   0.00020   2.07860
   R39        2.07852  -0.00004   0.00002   0.00321   0.00066   2.07918
   R40        2.62498  -0.00084   0.00015   0.01019   0.00219   2.62717
   R41        2.65059   0.00021  -0.00010  -0.01426  -0.00299   2.64761
   R42        2.65616  -0.00034   0.00015   0.00235   0.00065   2.65681
   R43        2.03626  -0.00034   0.00009   0.00165   0.00042   2.03669
   R44        2.58092   0.00056  -0.00006   0.00109   0.00014   2.58106
   R45        1.91757   0.00007  -0.00002  -0.00024  -0.00007   1.91750
   R46        2.54633   0.00007  -0.00018  -0.00273  -0.00071   2.54563
   R47        2.03864   0.00005  -0.00001  -0.00038  -0.00008   2.03856
   R48        3.63705   0.00084  -0.00028   0.01936   0.00359   3.64064
   R49        1.84652  -0.00034   0.00010   0.00365   0.00083   1.84735
   R50        1.84664  -0.00080   0.00010  -0.00285  -0.00047   1.84616
   R51        3.71487   0.00183  -0.00100   0.07373   0.01374   3.72862
    A1        1.91571  -0.00005   0.00001  -0.01310  -0.00265   1.91307
    A2        1.94345   0.00049  -0.00021  -0.00836  -0.00189   1.94156
    A3        1.94562  -0.00024   0.00002   0.02138   0.00432   1.94994
    A4        1.87253  -0.00017   0.00003   0.00846   0.00169   1.87422
    A5        1.87886   0.00017  -0.00003  -0.02689  -0.00539   1.87347
    A6        1.90510  -0.00020   0.00018   0.01743   0.00370   1.90880
    A7        1.95417   0.00012  -0.00034   0.00966   0.00145   1.95561
    A8        1.91033  -0.00015  -0.00007  -0.00440  -0.00089   1.90944
    A9        1.91137   0.00017   0.00001   0.00445   0.00092   1.91229
   A10        1.91464   0.00012   0.00019   0.01381   0.00299   1.91763
   A11        1.91176  -0.00020   0.00017  -0.03153  -0.00609   1.90567
   A12        1.85914  -0.00008   0.00006   0.00790   0.00163   1.86077
   A13        2.27061   0.00001  -0.00100   0.03358   0.00542   2.27603
   A14        2.18664  -0.00023   0.00108  -0.03347  -0.00562   2.18102
   A15        1.82522   0.00022  -0.00010  -0.00505  -0.00116   1.82406
   A16        1.91413   0.00021   0.00003  -0.00464  -0.00088   1.91325
   A17        2.22729   0.00011  -0.00042  -0.00059  -0.00058   2.22672
   A18        2.14100  -0.00031   0.00038   0.00741   0.00182   2.14282
   A19        1.91413   0.00001   0.00005   0.00763   0.00158   1.91571
   A20        2.18562   0.00003   0.00013   0.01180   0.00249   2.18811
   A21        2.18344  -0.00005  -0.00018  -0.01942  -0.00407   2.17937
   A22        1.90622   0.00023  -0.00015   0.01614   0.00300   1.90922
   A23        2.17061  -0.00017   0.00000  -0.01338  -0.00265   2.16797
   A24        2.20609  -0.00005   0.00014  -0.00237  -0.00030   2.20579
   A25        1.86496  -0.00066   0.00017  -0.01336  -0.00247   1.86249
   A26        2.00464   0.00085  -0.00411  -0.13186  -0.03063   1.97400
   A27        2.39544  -0.00031   0.00370   0.14364   0.03256   2.42800
   A28        1.94567   0.00002  -0.00003  -0.00414  -0.00087   1.94480
   A29        1.91411   0.00017  -0.00012  -0.00101  -0.00036   1.91375
   A30        1.94678  -0.00003   0.00001   0.02210   0.00441   1.95119
   A31        1.87411   0.00001  -0.00002  -0.01055  -0.00211   1.87200
   A32        1.90487  -0.00009   0.00016  -0.00058   0.00008   1.90495
   A33        1.87556  -0.00009   0.00000  -0.00717  -0.00143   1.87413
   A34        1.95474  -0.00020  -0.00039   0.00575   0.00070   1.95544
   A35        1.91321   0.00018  -0.00002  -0.01092  -0.00220   1.91101
   A36        1.91046  -0.00006   0.00006   0.02147   0.00439   1.91485
   A37        1.91597  -0.00003   0.00024  -0.00575  -0.00090   1.91507
   A38        1.90901   0.00019   0.00010  -0.02067  -0.00402   1.90499
   A39        1.85792  -0.00007   0.00004   0.01040   0.00211   1.86004
   A40        2.26838   0.00003  -0.00094   0.03989   0.00697   2.27535
   A41        2.18877   0.00000   0.00101  -0.04024  -0.00690   2.18187
   A42        1.82592  -0.00003  -0.00007   0.00069  -0.00001   1.82591
   A43        1.91174   0.00073  -0.00006  -0.00603  -0.00096   1.91078
   A44        2.23044  -0.00035  -0.00030  -0.00098  -0.00069   2.22975
   A45        2.14045  -0.00037   0.00034   0.00916   0.00199   2.14244
   A46        1.91444  -0.00014   0.00014   0.00008   0.00010   1.91454
   A47        2.18573   0.00003   0.00003  -0.00120  -0.00018   2.18554
   A48        2.18298   0.00011  -0.00017   0.00114   0.00009   2.18307
   A49        1.90301   0.00058  -0.00021   0.00459   0.00095   1.90396
   A50        2.17423  -0.00046   0.00019   0.00430   0.00090   2.17513
   A51        2.20591  -0.00012   0.00002  -0.00840  -0.00182   2.20409
   A52        1.86959  -0.00114   0.00019   0.00053  -0.00017   1.86942
   A53        1.98353   0.00033  -0.00479   0.03473   0.00068   1.98421
   A54        2.42573   0.00078   0.00453  -0.06976  -0.01035   2.41538
   A55        1.94670  -0.00002   0.00001   0.00189   0.00037   1.94707
   A56        1.94753  -0.00004   0.00003   0.01137   0.00232   1.94985
   A57        1.91543   0.00008  -0.00005  -0.00502  -0.00105   1.91438
   A58        1.89776  -0.00001  -0.00002   0.00250   0.00047   1.89824
   A59        1.87640   0.00002   0.00001  -0.00939  -0.00188   1.87452
   A60        1.87734  -0.00003   0.00002  -0.00222  -0.00041   1.87693
   A61        1.97954   0.00016   0.00015  -0.00295  -0.00044   1.97910
   A62        1.90865  -0.00005   0.00003   0.01111   0.00223   1.91089
   A63        1.90673   0.00002  -0.00009  -0.01077  -0.00223   1.90450
   A64        1.90459  -0.00002  -0.00008   0.00479   0.00087   1.90546
   A65        1.90392  -0.00010  -0.00007  -0.00125  -0.00032   1.90360
   A66        1.85637  -0.00002   0.00006  -0.00082  -0.00010   1.85627
   A67        2.31159   0.00024   0.00026  -0.02524  -0.00477   2.30682
   A68        2.14174  -0.00010  -0.00031   0.02146   0.00397   2.14571
   A69        1.82984  -0.00014   0.00005   0.00371   0.00078   1.83062
   A70        1.90529   0.00056  -0.00015  -0.00673  -0.00148   1.90381
   A71        2.24065  -0.00011  -0.00013  -0.00715  -0.00159   2.23906
   A72        2.13725  -0.00045   0.00029   0.01396   0.00305   2.14029
   A73        1.91311  -0.00007  -0.00001   0.00142   0.00025   1.91336
   A74        2.18475  -0.00006   0.00001   0.00810   0.00163   2.18638
   A75        2.18532   0.00013   0.00000  -0.00959  -0.00191   2.18341
   A76        1.90378  -0.00024   0.00008   0.00056   0.00022   1.90400
   A77        2.16918   0.00019  -0.00006  -0.00060  -0.00021   2.16897
   A78        2.21022   0.00005  -0.00002   0.00010  -0.00003   2.21019
   A79        1.87276  -0.00010   0.00003   0.00119   0.00021   1.87296
   A80        2.21812   0.00004   0.00012   0.01886   0.00376   2.22188
   A81        2.19220   0.00006  -0.00015  -0.01808  -0.00394   2.18826
   A82        1.98001  -0.00036   0.00026   0.00302   0.00053   1.98054
   A83        2.12947   0.00106  -0.00019  -0.17288  -0.03508   2.09438
   A84        2.13894  -0.00064  -0.00020   0.11244   0.02198   2.16092
   A85        2.71089   0.00012   0.01101   0.05414   0.02166   2.73255
   A86        1.65088   0.00009  -0.00103   0.01164   0.00057   1.65146
   A87        1.56611  -0.00008   0.00002  -0.05774  -0.01139   1.55472
   A88        1.62497   0.00025  -0.00101   0.02383   0.00360   1.62857
   A89        1.53309  -0.00016   0.00016   0.02583   0.00575   1.53883
   A90        2.91959  -0.00032  -0.00085  -0.03375  -0.00779   2.91179
    D1       -3.10677   0.00002   0.00006   0.13492   0.02704  -3.07973
    D2        1.04942  -0.00012   0.00010   0.11403   0.02290   1.07232
    D3       -0.98270  -0.00004   0.00006   0.10448   0.02092  -0.96179
    D4        1.10553  -0.00004   0.00015   0.13803   0.02781   1.13334
    D5       -1.02146  -0.00018   0.00019   0.11714   0.02367  -0.99779
    D6       -3.05358  -0.00009   0.00015   0.10760   0.02169  -3.03189
    D7       -1.02666   0.00004   0.00005   0.10637   0.02131  -1.00535
    D8        3.12953  -0.00010   0.00009   0.08548   0.01717  -3.13648
    D9        1.09741  -0.00002   0.00005   0.07593   0.01519   1.11260
   D10       -0.19856   0.00005   0.00066   0.76702   0.15402  -0.04454
   D11        2.89605   0.00031  -0.00001   0.60380   0.12070   3.01675
   D12        1.92596   0.00003   0.00047   0.77751   0.15596   2.08191
   D13       -1.26262   0.00029  -0.00020   0.61429   0.12264  -1.13998
   D14       -2.32241  -0.00010   0.00076   0.77679   0.15612  -2.16629
   D15        0.77220   0.00016   0.00008   0.61357   0.12280   0.89500
   D16        3.08783   0.00031  -0.00050  -0.11119  -0.02291   3.06492
   D17       -0.01226   0.00027  -0.00021  -0.17059  -0.03445  -0.04671
   D18       -0.01414   0.00010   0.00004   0.02732   0.00543  -0.00872
   D19       -3.11423   0.00006   0.00034  -0.03208  -0.00611  -3.12035
   D20       -3.09601  -0.00003   0.00025   0.13570   0.02731  -3.06871
   D21        0.04734  -0.00010   0.00008   0.13317   0.02662   0.07396
   D22        0.00845   0.00017  -0.00031   0.00784   0.00130   0.00975
   D23       -3.13138   0.00010  -0.00047   0.00532   0.00061  -3.13077
   D24        0.01493  -0.00034   0.00024  -0.05291  -0.01026   0.00468
   D25       -2.95885   0.00024   0.00097  -0.06445  -0.01211  -2.97097
   D26        3.11748  -0.00029  -0.00005   0.00277   0.00055   3.11803
   D27        0.14369   0.00029   0.00067  -0.00877  -0.00130   0.14239
   D28        0.00060  -0.00039   0.00048  -0.04150  -0.00786  -0.00725
   D29        3.11901   0.00004  -0.00041  -0.02413  -0.00531   3.11371
   D30        3.14044  -0.00032   0.00064  -0.03894  -0.00717   3.13327
   D31       -0.02434   0.00012  -0.00024  -0.02157  -0.00462  -0.02895
   D32       -0.00931   0.00044  -0.00044   0.05696   0.01092   0.00160
   D33        2.90713  -0.00017  -0.00264   0.02298   0.00179   2.90893
   D34       -3.12714   0.00000   0.00047   0.03932   0.00834  -3.11880
   D35       -0.21069  -0.00062  -0.00173   0.00534  -0.00079  -0.21147
   D36        0.60528  -0.00166  -0.00421  -0.26098  -0.05663   0.54864
   D37        2.48579  -0.00074  -0.00137  -0.13178  -0.02780   2.45799
   D38       -0.86485  -0.00108  -0.00269  -0.18462  -0.03959  -0.90444
   D39       -2.29861  -0.00086  -0.00233  -0.23885  -0.05021  -2.34882
   D40       -0.41810   0.00006   0.00051  -0.10965  -0.02138  -0.43948
   D41        2.51444  -0.00028  -0.00081  -0.16249  -0.03317   2.48128
   D42       -1.08549   0.00018  -0.00015  -0.03104  -0.00636  -1.09185
   D43        1.04558   0.00013  -0.00013  -0.04212  -0.00857   1.03702
   D44        3.07736   0.00012  -0.00005  -0.02351  -0.00476   3.07260
   D45        3.12451   0.00004  -0.00003  -0.01469  -0.00297   3.12154
   D46       -1.02760   0.00000  -0.00001  -0.02577  -0.00518  -1.03278
   D47        1.00417  -0.00002   0.00007  -0.00716  -0.00137   1.00280
   D48        1.04882   0.00006   0.00004  -0.01895  -0.00372   1.04510
   D49       -3.10328   0.00002   0.00006  -0.03003  -0.00593  -3.10921
   D50       -1.07151   0.00000   0.00014  -0.01143  -0.00212  -1.07363
   D51       -0.02619   0.00030   0.00013   0.08859   0.01781  -0.00838
   D52        3.13411   0.00020   0.00005   0.06040   0.01213  -3.13694
   D53       -2.15569   0.00022   0.00025   0.10263   0.02077  -2.13492
   D54        1.00461   0.00012   0.00017   0.07444   0.01508   1.01970
   D55        2.09498   0.00021   0.00001   0.10529   0.02104   2.11602
   D56       -1.02790   0.00012  -0.00007   0.07710   0.01536  -1.01255
   D57       -3.11607  -0.00015   0.00042   0.01385   0.00313  -3.11295
   D58       -0.01028   0.00017   0.00012   0.08169   0.01636   0.00608
   D59        0.00976  -0.00007   0.00050   0.03714   0.00786   0.01762
   D60        3.11556   0.00025   0.00020   0.10498   0.02109   3.13664
   D61        3.12257  -0.00015  -0.00006  -0.02916  -0.00591   3.11666
   D62       -0.02755   0.00002  -0.00004  -0.02638  -0.00536  -0.03291
   D63       -0.00421  -0.00022  -0.00011  -0.05198  -0.01047  -0.01468
   D64        3.12886  -0.00006  -0.00009  -0.04920  -0.00992   3.11894
   D65       -0.01197   0.00035  -0.00072  -0.00947  -0.00255  -0.01453
   D66        3.04911   0.00012  -0.00124  -0.33332  -0.06823   2.98088
   D67       -3.11998   0.00005  -0.00043  -0.07290  -0.01493  -3.13491
   D68       -0.05889  -0.00018  -0.00095  -0.39675  -0.08061  -0.13950
   D69       -0.00316   0.00045  -0.00034   0.04825   0.00931   0.00615
   D70       -3.13682   0.00009   0.00006  -0.01556  -0.00315  -3.13997
   D71       -3.13624   0.00029  -0.00036   0.04549   0.00876  -3.12748
   D72        0.01328  -0.00007   0.00004  -0.01832  -0.00369   0.00959
   D73        0.00910  -0.00049   0.00064  -0.02364  -0.00413   0.00497
   D74       -3.02000  -0.00008   0.00207   0.41902   0.08564  -2.93436
   D75       -3.14060  -0.00012   0.00023   0.04170   0.00860  -3.13200
   D76        0.11348   0.00030   0.00167   0.48436   0.09837   0.21185
   D77       -0.36254   0.00089   0.00284   0.16689   0.03616  -0.32638
   D78       -2.24844   0.00000   0.00016   0.04115   0.00824  -2.24020
   D79        1.11478   0.00032   0.00109   0.07133   0.01520   1.12998
   D80        2.66167   0.00040   0.00158  -0.29697  -0.05768   2.60399
   D81        0.77576  -0.00049  -0.00110  -0.42271  -0.08560   0.69017
   D82       -2.14420  -0.00017  -0.00017  -0.39252  -0.07865  -2.22284
   D83       -1.07370   0.00009   0.00001  -0.06115  -0.01223  -1.08593
   D84        3.07937   0.00004  -0.00001  -0.07341  -0.01469   3.06468
   D85        1.05416   0.00008  -0.00004  -0.07261  -0.01456   1.03959
   D86        1.05271   0.00003   0.00001  -0.04851  -0.00970   1.04301
   D87       -1.07740  -0.00001   0.00000  -0.06077  -0.01216  -1.08957
   D88       -3.10262   0.00002  -0.00004  -0.05997  -0.01203  -3.11465
   D89        3.13195   0.00002   0.00002  -0.04738  -0.00945   3.12250
   D90        1.00183  -0.00002   0.00001  -0.05964  -0.01190   0.98993
   D91       -1.02339   0.00001  -0.00003  -0.05884  -0.01177  -1.03516
   D92        0.01191  -0.00003  -0.00011   0.07549   0.01500   0.02691
   D93       -3.13481  -0.00005  -0.00015   0.05401   0.01069  -3.12412
   D94        2.14428   0.00000  -0.00003   0.09125   0.01821   2.16249
   D95       -1.00243  -0.00002  -0.00007   0.06977   0.01390  -0.98853
   D96       -2.11751  -0.00009  -0.00005   0.09224   0.01839  -2.09912
   D97        1.01896  -0.00011  -0.00008   0.07075   0.01408   1.03304
   D98        3.13893  -0.00011  -0.00014  -0.04944  -0.00998   3.12894
   D99       -0.00454   0.00006  -0.00006  -0.00091  -0.00026  -0.00481
   D100       0.00179  -0.00008  -0.00011  -0.03079  -0.00625  -0.00446
   D101       3.14151   0.00009  -0.00003   0.01773   0.00347  -3.13821
   D102      -3.14030   0.00011   0.00019   0.06590   0.01336  -3.12694
   D103      -0.00144  -0.00004   0.00007   0.03790   0.00764   0.00619
   D104      -0.00262   0.00009   0.00017   0.04940   0.01004   0.00742
   D105       3.13624  -0.00006   0.00005   0.02141   0.00431   3.14055
   D106      -0.00034   0.00005   0.00001   0.00155   0.00030  -0.00004
   D107      -3.12695   0.00022  -0.00002  -0.13859  -0.02785   3.12838
   D108      -3.14019  -0.00011  -0.00006  -0.04351  -0.00875   3.13424
   D109       0.01638   0.00006  -0.00009  -0.18364  -0.03690  -0.02052
   D110       0.00252  -0.00006  -0.00017  -0.05048  -0.01026  -0.00775
   D111      -3.14042  -0.00020  -0.00012  -0.00559  -0.00124   3.14152
   D112      -3.13634   0.00008  -0.00005  -0.02251  -0.00456  -3.14090
   D113       0.00390  -0.00005   0.00001   0.02238   0.00446   0.00837
   D114      -0.00133   0.00001   0.00010   0.02984   0.00607   0.00474
   D115       3.12557  -0.00016   0.00013   0.16773   0.03361  -3.12400
   D116      -3.14154   0.00015   0.00004  -0.01638  -0.00322   3.13843
   D117      -0.01464  -0.00002   0.00007   0.12150   0.02433   0.00969
   D118      -1.57309  -0.00043  -0.00589   0.18499   0.03129  -1.54180
   D119       1.15892  -0.00019   0.00503   0.25353   0.05563   1.21455
   D120       2.79852   0.00008   0.00072   0.46497   0.09373   2.89225
   D121       1.58609  -0.00023  -0.00593   0.02019  -0.00172   1.58437
   D122      -1.96509   0.00001   0.00499   0.08873   0.02262  -1.94247
   D123      -0.32548   0.00028   0.00069   0.30017   0.06072  -0.26476
   D124      -0.49238   0.00048   0.00661   0.59811   0.12616  -0.36622
   D125       3.07791   0.00033  -0.00443   0.54029   0.10372  -3.10155
   D126       1.42809   0.00000  -0.00005   0.32766   0.06555   1.49363
   D127       2.94793   0.00031   0.00709   0.83892   0.17474   3.12266
   D128       0.23504   0.00016  -0.00396   0.78110   0.15230   0.38734
   D129      -1.41479  -0.00016   0.00043   0.56847   0.11413  -1.30066
         Item               Value     Threshold  Converged?
 Maximum Force            0.001833     0.000015     NO 
 RMS     Force            0.000355     0.000010     NO 
 Maximum Displacement     0.335838     0.000060     NO 
 RMS     Displacement     0.069096     0.000040     NO 
 Predicted change in Energy=-4.198478D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384188   -2.648116    3.075848
      2          6           0       -2.422314   -3.712757    2.492667
      3          6           0       -1.513086   -3.136826    1.440021
      4          6           0       -1.450811   -1.860193    0.909264
      5          7           0       -0.444448   -3.820935    0.837612
      6          6           0        0.228455   -2.978176   -0.004391
      7          7           0       -0.357704   -1.770798    0.011513
      8          6           0       -2.046027    4.208491    2.700646
      9          6           0       -0.986176    4.839631    1.772780
     10          6           0       -0.427177    3.842292    0.793040
     11          6           0       -0.710400    2.499721    0.621746
     12          7           0        0.555942    4.123359   -0.171674
     13          6           0        0.854078    2.986296   -0.870793
     14          7           0        0.100307    1.975325   -0.407487
     15          6           0        5.226592    0.279526    2.435485
     16          6           0        5.389000   -0.149525    0.963070
     17          6           0        4.084542   -0.218609    0.212839
     18          6           0        2.775146    0.056920    0.590111
     19          7           0        3.998014   -0.606267   -1.130732
     20          6           0        2.695980   -0.554933   -1.540108
     21          7           0        1.925428   -0.156751   -0.509408
     22          1           0       -3.981309   -3.092787    3.878749
     23          1           0       -4.084805   -2.280720    2.309455
     24          1           0       -2.835434   -1.795676    3.508070
     25          1           0       -3.009853   -4.543380    2.066897
     26          1           0       -1.810682   -4.142553    3.304547
     27          1           0       -2.090591   -1.023999    1.133539
     28          1           0       -0.204261   -4.793920    0.998661
     29          1           0        1.104700   -3.256465   -0.567992
     30          1           0       -2.913577    3.848812    2.132234
     31          1           0       -2.410153    4.959843    3.407904
     32          1           0       -1.631328    3.378833    3.288138
     33          1           0       -1.432017    5.685647    1.228052
     34          1           0       -0.163699    5.253078    2.375939
     35          1           0       -1.413032    1.897586    1.174743
     36          1           0        0.976204    5.033366   -0.331307
     37          1           0        1.578347    2.929093   -1.667233
     38          1           0        4.806931    1.290046    2.517044
     39          1           0        4.585235   -0.414886    2.992302
     40          1           0        6.204811    0.290728    2.926297
     41          1           0        5.883354   -1.131151    0.919328
     42          1           0        6.059760    0.558178    0.453362
     43          1           0        2.412367    0.389620    1.548907
     44          1           0        4.782892   -0.876521   -1.714293
     45          1           0        2.361493   -0.805859   -2.534528
     46          8           0       -1.887909    0.240488   -1.064394
     47          1           0       -2.432327   -0.554242   -1.230743
     48          1           0       -2.272893    1.059830   -1.431671
     49         27           0        0.010573    0.048397   -0.562409
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548795   0.000000
     3  C    2.532942   1.505475   0.000000
     4  C    3.008796   2.623543   1.383970   0.000000
     5  N    3.876504   2.581253   1.404596   2.205088   0.000000
     6  C    4.758992   3.715035   2.268140   2.214631   1.368214
     7  N    4.395389   3.766954   2.289449   1.417333   2.212019
     8  C    6.996035   7.932908   7.471740   6.355490   8.396883
     9  C    7.969617   8.701958   8.000765   6.771203   8.727739
    10  C    7.488693   7.996754   7.092664   5.794797   7.663377
    11  C    6.298570   6.710132   5.751916   4.431673   6.329931
    12  N    8.480796   8.796218   7.719374   6.402998   8.070394
    13  C    8.079942   8.180765   6.959594   5.654164   7.137451
    14  N    6.756592   6.865041   5.670134   4.341774   5.953459
    15  C    9.117384   8.628288   7.621396   7.176034   7.178278
    16  C    9.363526   8.720832   7.535930   7.050695   6.893773
    17  C    8.359501   7.729544   6.430817   5.815491   5.820553
    18  C    7.171716   6.696550   5.413991   4.651440   5.046266
    19  N    8.738500   7.999995   6.586708   5.951774   5.826143
    20  C    7.915612   7.240999   5.767459   4.989891   5.116895
    21  N    6.874081   6.368712   4.950202   4.038977   4.566949
    22  H    1.094959   2.176247   3.470081   4.091522   4.721028
    23  H    1.101454   2.201857   2.846501   3.012523   4.217912
    24  H    1.102089   2.208373   2.797162   2.945358   4.117018
    25  H    2.179481   1.102913   2.147482   3.312132   2.935026
    26  H    2.182102   1.103615   2.139277   3.328071   2.838274
    27  H    2.843187   3.030955   2.211669   1.076493   3.258867
    28  H    4.362467   2.884567   2.157262   3.188830   1.015050
    29  H    5.813586   4.692085   3.301399   3.265349   2.166612
    30  H    6.581941   7.586078   7.158189   6.018976   8.160740
    31  H    7.677241   8.720768   8.380534   7.326420   9.358016
    32  H    6.280262   7.179769   6.773724   5.756650   7.697430
    33  H    8.756536   9.534671   8.825392   7.552594   9.565712
    34  H    8.560974   9.246684   8.549110   7.376070   9.207768
    35  H    5.306888   5.850771   5.042389   3.767334   5.809759
    36  H    9.467148   9.798950   8.722741   7.412866   9.043411
    37  H    8.844707   8.799104   7.483807   6.225062   7.478558
    38  H    9.105812   8.791508   7.791007   7.188067   7.517952
    39  H    8.276835   7.760884   6.856242   6.546894   6.445275
    40  H   10.030358   9.520673   8.574560   8.203867   8.092035
    41  H    9.635305   8.838789   7.681222   7.370318   6.876241
    42  H   10.312416   9.713147   8.483782   7.903483   7.850414
    43  H    6.720078   6.410485   5.277960   4.516077   5.137714
    44  H    9.632507   8.812363   7.395810   6.834451   6.519729
    45  H    8.239119   7.523799   6.020200   5.244520   5.323093
    46  O    5.265405   5.344757   4.221237   2.915346   4.711303
    47  H    4.882323   4.882633   3.827235   2.692306   4.347533
    48  H    5.941512   6.180643   5.141580   3.831753   5.684605
    49  Co   5.659726   5.422058   4.059176   2.818542   4.139907
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.342236   0.000000
     8  C    8.008663   6.770064   0.000000
     9  C    8.108747   6.869848   1.543553   0.000000
    10  C    6.898155   5.667662   2.528584   1.505674   0.000000
    11  C    5.592929   4.328292   3.004267   2.622234   1.382771
    12  N    7.111050   5.967361   3.876559   2.583036   1.405772
    13  C    6.059454   4.987666   4.760204   3.716162   2.267748
    14  N    4.971528   3.797206   4.387968   3.760087   2.281462
    15  C    6.445695   6.423693   8.270312   7.735129   6.881572
    16  C    5.963930   6.046370   8.791536   8.135734   7.056305
    17  C    4.746767   4.709922   7.960670   7.330169   6.097800
    18  C    4.006354   3.672884   6.703254   6.198433   4.962368
    19  N    4.593928   4.651144   8.625067   7.932864   6.562994
    20  C    3.784074   3.634672   7.947379   7.323580   5.876503
    21  N    3.330946   2.844152   6.718053   6.216884   4.819073
    22  H    5.728353   5.462022   7.644731   8.736658   8.381454
    23  H    4.944142   4.408155   6.813186   7.783888   7.291709
    24  H    4.808649   4.285519   6.109429   7.103400   6.705056
    25  H    4.150511   4.352667   8.827562   9.603264   8.866365
    26  H    4.057453   4.310503   8.376158   9.149085   8.484074
    27  H    3.239084   2.195346   5.462304   6.000877   5.153996
    28  H    2.119029   3.183909   9.345173   9.696183   8.641536
    29  H    1.078377   2.163714   8.737084   8.683188   7.388600
    30  H    7.813149   6.527630   1.097772   2.196772   2.824123
    31  H    9.034277   7.813420   1.094227   2.171588   3.466789
    32  H    7.396696   6.235149   1.097933   2.201469   2.808966
    33  H    8.907184   7.631035   2.174288   1.100566   2.144038
    34  H    8.577488   7.413702   2.177097   1.100548   2.136658
    35  H    5.278057   3.990471   2.840659   3.032406   2.213479
    36  H    8.053000   6.942153   4.359705   2.883686   2.156917
    37  H    6.283557   5.353079   5.818188   4.696873   3.302878
    38  H    6.748170   6.505375   7.450776   6.834733   6.073059
    39  H    5.876407   5.929270   8.089148   7.754857   6.934306
    40  H    7.415625   7.470774   9.136526   8.586816   7.819697
    41  H    6.020185   6.339091   9.724194   9.141611   8.035788
    42  H    6.835163   6.841287   9.169452   8.349665   7.278814
    43  H    4.303981   3.834616   5.982270   5.603821   4.533795
    44  H    5.299397   5.495804   9.590786   8.838338   7.463159
    45  H    3.958586   3.848047   8.483925   7.850564   6.360401
    46  O    3.995298   2.746703   5.472255   5.478576   4.307759
    47  H    3.802520   2.706893   6.187784   6.340849   5.238877
    48  H    4.959775   3.709876   5.200151   5.119672   4.012244
    49  Co   3.085288   1.942803   5.673051   5.422411   4.052469
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206658   0.000000
    13  C    2.216307   1.367686   0.000000
    14  N    1.411225   2.208452   1.343459   0.000000
    15  C    6.592935   6.586904   6.113669   6.102215   0.000000
    16  C    6.658655   6.550087   5.810503   5.862056   1.542228
    17  C    5.527024   5.608168   4.677774   4.590455   2.548053
    18  C    4.256444   4.694796   3.795522   3.439513   3.076450
    19  N    5.906565   5.927648   4.781047   4.730732   3.874524
    20  C    5.060430   5.323420   4.047331   3.797705   4.785986
    21  N    3.909468   4.506540   3.340229   2.808417   4.445268
    22  H    7.251418   9.437444   9.104634   7.792122   9.911657
    23  H    6.089957   8.288833   7.889739   6.558266   9.657787
    24  H    5.594379   7.750931   7.460174   6.178237   8.393639
    25  H    7.548590   9.635272   8.958571   7.634736   9.551718
    26  H    7.247610   9.274176   8.680719   7.406721   8.356631
    27  H    3.818830   5.933213   5.363850   4.021286   7.545556
    28  H    7.320891   9.025822   8.071351   6.920455   7.569577
    29  H    6.151727   7.410804   6.255123   5.329747   6.205973
    30  H    2.992592   4.173839   4.894622   4.363901   8.893487
    31  H    4.087057   4.723432   5.732132   5.455911   9.009486
    32  H    2.954758   4.160382   4.860868   4.315790   7.573889
    33  H    3.322419   2.889976   4.113135   4.334685   8.661473
    34  H    3.310144   2.878278   4.088452   4.308227   7.334507
    35  H    1.077991   3.262478   3.241804   2.190819   6.949258
    36  H    3.189405   1.014995   2.120485   3.181920   6.951254
    37  H    3.265295   2.169857   1.078033   2.163616   6.096080
    38  H    5.957887   5.773022   5.475377   5.583440   1.097231
    39  H    6.492937   6.844094   6.357128   6.114431   1.097084
    40  H    7.616479   7.496413   7.093259   7.156603   1.094502
    41  H    7.533219   7.561844   6.741774   6.697333   2.172574
    42  H    7.045070   6.587351   5.894766   6.185827   2.168093
    43  H    3.881215   4.510823   3.876330   3.418708   2.952626
    44  H    6.858014   6.726484   5.573906   5.636255   4.330586
    45  H    5.506855   5.756760   4.406899   4.168004   5.838483
    46  O    3.055115   4.673975   3.885284   2.719226   7.928859
    47  H    3.965278   5.650781   4.844112   3.672968   8.532024
    48  H    2.954859   4.356043   3.715347   2.742109   8.473845
    49  Co   2.816206   4.129821   3.072108   1.935228   6.020601
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506397   0.000000
    18  C    2.648386   1.390240   0.000000
    19  N    2.554890   1.401052   2.212809   0.000000
    20  C    3.699002   2.261424   2.217762   1.365839   0.000000
    21  N    3.763585   2.277550   1.405922   2.209914   1.347087
    22  H   10.245324   9.314384   8.147729   9.744090   8.966098
    23  H    9.803454   8.682529   7.448465   8.942630   7.986020
    24  H    8.765167   7.825072   6.589781   8.344411   7.590790
    25  H    9.542805   8.513026   7.537233   8.650775   7.840582
    26  H    8.559334   7.727202   6.784803   8.118988   7.526732
    27  H    7.532466   6.295125   5.013891   6.509419   5.502697
    28  H    7.270230   6.320191   5.707402   6.303164   5.729377
    29  H    5.509306   4.326398   3.887173   3.963773   3.282599
    30  H    9.289049   8.318753   7.008435   8.846738   8.021609
    31  H    9.638965   8.899768   7.672414   9.625248   8.998232
    32  H    8.193916   7.420932   6.142595   8.191272   7.583672
    33  H    8.980297   8.143913   7.056186   8.639287   7.977965
    34  H    7.875074   7.257128   6.231055   7.996782   7.566121
    35  H    7.106554   5.968823   4.612015   6.392488   5.501749
    36  H    6.928965   6.127080   5.371241   6.447936   5.970588
    37  H    5.560347   4.441138   3.844127   4.317568   3.661107
    38  H    2.196817   2.847323   3.059709   4.190062   4.931587
    39  H    2.198690   2.831014   3.044593   4.169037   4.912397
    40  H    2.171090   3.481067   4.156324   4.704683   5.742457
    41  H    1.099949   2.137191   3.343778   2.834212   4.066965
    42  H    1.100257   2.136057   3.325454   2.848874   4.065459
    43  H    3.081270   2.225126   1.077769   3.269026   3.242627
    44  H    2.839748   2.152761   3.195722   1.014699   2.118716
    45  H    4.672234   3.295722   3.267854   2.165337   1.078757
    46  O    7.564135   6.124726   4.951280   5.946889   4.676649
    47  H    8.133250   6.683274   5.550388   6.431329   5.137630
    48  H    8.118001   6.689977   5.529569   6.495439   5.225794
    49  Co   5.594080   4.155661   2.995203   4.080596   2.920842
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.922485   0.000000
    23  H    6.969945   1.769986   0.000000
    24  H    6.441430   1.770008   1.798019   0.000000
    25  H    7.087797   2.516099   2.516741   3.107616   0.000000
    26  H    6.662686   2.478576   3.102945   2.568924   1.769308
    27  H    4.424907   3.923121   2.634201   2.605509   3.755295
    28  H    5.321014   5.045280   4.805515   4.712714   3.012515
    29  H    3.207063   6.757795   6.013546   5.854301   5.052558
    30  H    6.814600   7.237137   6.242943   5.810273   8.392998
    31  H    7.766732   8.217972   7.512442   6.769633   9.616089
    32  H    6.290646   6.910361   6.245631   5.317310   8.133463
    33  H    6.958795   9.517667   8.465797   7.945959  10.383941
    34  H    6.477339   9.299787   8.493385   7.622652  10.206208
    35  H    4.266377   6.229889   5.087649   4.594326   6.695656
    36  H    5.279210  10.408452   9.278107   8.712360  10.646788
    37  H    3.314130   9.895996   8.661841   8.281828   9.530644
    38  H    4.422181   9.914465   9.584176   8.301178   9.763893
    39  H    4.404904   9.019014   8.894785   7.565641   8.694033
    40  H    5.506126  10.775545  10.623984   9.296105  10.441131
    41  H    4.319249  10.484167  10.130061   9.119235   9.594235
    42  H    4.304735  11.219888  10.696570   9.695172  10.530303
    43  H    2.184557   7.644241   7.065578   6.012758   7.348692
    44  H    3.183538  10.630389   9.838616   9.282070   9.405856
    45  H    2.170854   9.305445   8.197203   8.031238   7.999596
    46  O    3.873933   6.318838   4.750336   5.094232   5.826589
    47  H    4.434902   5.911892   4.271347   4.915283   5.207801
    48  H    4.467275   6.954385   5.332758   5.733359   6.646732
    49  Co   1.926542   6.747299   5.517654   5.298034   6.092671
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.810119   0.000000
    28  H    2.884783   4.217669   0.000000
    29  H    4.927592   4.253116   2.555690   0.000000
    30  H    8.151847   5.041724   9.128099   8.597833   0.000000
    31  H    9.122700   6.409463  10.286219   9.781087   1.764981
    32  H    7.523542   4.923226   8.606516   8.147562   1.789178
    33  H   10.052300   6.742552  10.553736   9.466894   2.527158
    34  H    9.583984   6.682677  10.141041   9.093288   3.097287
    35  H    6.416967   2.999407   6.802087   5.995026   2.641157
    36  H   10.255909   6.945695   9.986885   8.294205   4.754219
    37  H    9.285058   6.077201   8.362394   6.300302   5.954764
    38  H    8.598029   7.405721   8.026966   6.625309   8.142580
    39  H    7.409504   6.956484   6.788948   5.732747   8.668969
    40  H    9.167616   8.588142   8.405096   7.127676   9.820157
    41  H    8.599767   7.977541   7.105014   5.437335  10.181216
    42  H    9.600520   8.330315   8.257135   6.336188   9.704002
    43  H    6.438712   4.737877   5.832547   4.414203   6.377457
    44  H    8.906791   7.441550   6.897669   4.528491   9.816322
    45  H    7.914251   5.772638   5.913641   3.384119   8.442215
    46  O    6.189076   2.543800   5.695273   4.629342   4.928531
    47  H    5.816466   2.434601   5.282934   4.500201   5.561303
    48  H    7.050545   3.309967   6.667244   5.548377   4.570592
    49  Co   5.986182   2.905368   5.092262   3.481272   5.500446
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766495   0.000000
    33  H    2.497058   3.099205   0.000000
    34  H    2.489477   2.549281   1.764481   0.000000
    35  H    3.919015   2.590017   3.788484   3.776643   0.000000
    36  H    5.045247   4.757845   2.942210   2.945646   4.220160
    37  H    6.766764   5.921147   5.004354   4.978239   4.253138
    38  H    8.145388   6.812400   7.739980   6.358671   6.392090
    39  H    8.831529   7.288723   8.748509   7.420114   6.680588
    40  H    9.810718   8.430444   9.503175   8.092325   7.980066
    41  H   10.586571   9.078638  10.003935   8.913302   7.904159
    42  H    9.992167   8.668615   9.111411   8.029311   7.626075
    43  H    6.899240   5.320883   6.552110   5.565368   4.128878
    44  H   10.584893   9.180119   9.504975   8.875289   7.377782
    45  H    9.556382   8.207175   8.407579   8.197561   5.942587
    46  O    6.522767   5.372111   5.925614   6.319402   2.825812
    47  H    7.205738   6.044085   6.781040   7.202762   3.582846
    48  H    6.216947   5.297734   5.401795   6.043999   2.869598
    49  Co   6.763549   5.349239   6.088137   5.979378   2.909269
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564223   0.000000
    38  H    6.066302   5.533390   0.000000
    39  H    7.331776   6.475712   1.783764   0.000000
    40  H    7.774505   7.033182   1.766406   1.767845   0.000000
    41  H    7.977812   6.458248   3.094120   2.548601   2.480525
    42  H    6.818032   5.495564   2.522696   3.093105   2.491582
    43  H    5.211732   4.181874   2.735323   2.729831   4.036039
    44  H    7.164517   4.975342   4.753821   4.733310   4.991934
    45  H    6.392947   3.913488   5.990941   5.970238   6.767142
    46  O    5.631362   4.427973   7.664800   7.667327   9.023318
    47  H    6.606696   5.330071   8.357880   8.191441   9.622635
    48  H    5.249421   4.287387   8.109825   8.293386   9.563204
    49  Co   5.082890   3.460775   5.833504   5.811896   7.113254
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761272   0.000000
    43  H    3.841466   3.812100   0.000000
    44  H    2.865627   2.896116   4.227408   0.000000
    45  H    4.943525   4.946238   4.255138   2.557528   0.000000
    46  O    8.136896   8.097528   5.034279   6.794827   4.616661
    47  H    8.608494   8.728644   5.664661   7.238582   4.974322
    48  H    8.766525   8.557927   5.593272   7.322120   5.116114
    49  Co   6.170610   6.155025   3.216007   4.995732   3.185252
                   46         47         48         49
    46  O    0.000000
    47  H    0.977578   0.000000
    48  H    0.976947   1.634325   0.000000
    49  Co   1.973100   2.603383   2.644396   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.800466    1.834276    1.659196
      2          6           0       -5.045068    0.358767    1.256942
      3          6           0       -3.913877   -0.197601    0.433949
      4          6           0       -2.761541    0.409647   -0.033752
      5          7           0       -3.785576   -1.541590    0.046492
      6          6           0       -2.599716   -1.722120   -0.611653
      7          7           0       -1.946267   -0.551780   -0.681686
      8          6           0        1.594471    4.668997    1.776042
      9          6           0        2.837146    4.042868    1.108002
     10          6           0        2.478685    2.868664    0.236334
     11          6           0        1.249912    2.293249   -0.030258
     12          7           0        3.398217    2.095999   -0.494176
     13          6           0        2.739096    1.092908   -1.149870
     14          7           0        1.425341    1.183206   -0.883831
     15          6           0        2.507305   -3.472179    2.910082
     16          6           0        2.460841   -4.075113    1.491357
     17          6           0        1.781219   -3.184021    0.484728
     18          6           0        1.217243   -1.917664    0.589787
     19          7           0        1.610340   -3.543839   -0.858506
     20          6           0        0.981115   -2.533052   -1.527760
     21          7           0        0.725084   -1.527946   -0.668194
     22          1           0       -5.613616    2.178276    2.306796
     23          1           0       -4.783279    2.491297    0.775324
     24          1           0       -3.860045    1.953290    2.221374
     25          1           0       -5.990380    0.284439    0.693668
     26          1           0       -5.169588   -0.256073    2.164925
     27          1           0       -2.470843    1.440140    0.077668
     28          1           0       -4.467429   -2.272105    0.224678
     29          1           0       -2.254011   -2.671338   -0.988972
     30          1           0        0.896691    5.069630    1.029248
     31          1           0        1.900927    5.503202    2.414414
     32          1           0        1.065850    3.946557    2.411727
     33          1           0        3.355475    4.806253    0.508148
     34          1           0        3.548479    3.714752    1.881016
     35          1           0        0.285242    2.592635    0.346362
     36          1           0        4.398857    2.260970   -0.535636
     37          1           0        3.213414    0.357800   -1.779786
     38          1           0        3.084144   -2.539091    2.932932
     39          1           0        1.501205   -3.274676    3.300401
     40          1           0        2.994201   -4.174844    3.593550
     41          1           0        1.943991   -5.045589    1.521868
     42          1           0        3.487473   -4.281308    1.153606
     43          1           0        1.146845   -1.288221    1.461815
     44          1           0        1.914240   -4.418227   -1.274084
     45          1           0        0.732338   -2.561793   -2.577046
     46          8           0       -1.009306    1.673425   -1.991246
     47          1           0       -1.938576    1.624874   -2.290844
     48          1           0       -0.504185    2.399688   -2.405758
     49         27           0       -0.173746    0.117332   -1.111736
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2024585      0.1804700      0.1209243
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2201.6569813035 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52466.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.000451   -0.000207   -0.002807 Ang=  -0.33 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7574 S= 0.5037
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.43D-02 DF= -4.65D-06 DXR=  7.68D-02 DFR=  5.94D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX=  1.90D-02 DF= -2.32D-06 DXR=  8.66D-02 DFR=  7.55D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX=  7.17D-03 DF= -8.43D-09 DXR=  1.01D-02 DFR=  1.03D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.87D-05 Max=4.71D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.48D-05 Max=1.65D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.01D-05 Max=4.15D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.75D-06 Max=9.09D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.07D-05 Max=8.18D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.04D-05 Max=5.64D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.96D-06 Max=2.05D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.39D-06 Max=2.31D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.95D-06 Max=1.85D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.96D-06 Max=1.70D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.68D-06 Max=1.12D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.04D-06 Max=9.97D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.83D-06 Max=9.32D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.60D-06 Max=8.02D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=8.81D-07 Max=3.92D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.36D-07 Max=3.12D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.95D-07 Max=2.10D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.36D-07 Max=1.75D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.82D-07 Max=1.43D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.33D-07 Max=1.16D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.29D-07 Max=9.86D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.93D-08 Max=4.92D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=7.83D-08 Max=4.21D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.27D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.48D-08 Max=5.24D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=9.34D-09 Max=5.80D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.65D-09 Max=3.67D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=5.89D-09 Max=1.98D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.60D-09 Max=6.46D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    28 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.63D-03 DF= -4.49D-10 DXR=  1.63D-03 DFR=  2.66D-06 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.52D-06 Max=9.39D-05 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.10D-06 Max=1.66D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=8.22D-07 Max=5.42D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=8.57D-07 Max=3.90D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=6.27D-07 Max=2.55D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.31D-07 Max=1.87D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.60D-07 Max=1.43D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.76D-07 Max=1.53D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.41D-07 Max=1.35D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.29D-07 Max=1.01D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.45D-07 Max=5.90D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.23D-07 Max=5.75D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=9.31D-08 Max=5.53D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=5.40D-08 Max=2.10D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.91D-08 Max=1.30D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.14D-08 Max=8.13D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.69D-08 Max=7.27D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.08D-08 Max=4.28D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.06D-08 Max=5.80D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=8.89D-09 Max=4.49D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=5.94D-09 Max=1.87D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.59D-09 Max=8.63D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.51D-09 Max=9.92D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.49D-09 Max=8.34D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.55D-10 Max=3.18D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=6.67D-10 Max=2.35D-08 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=4.05D-10 Max=2.07D-08 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=2.01D-10 Max=6.21D-09 NDo=     1
 Linear equations converged to 1.455D-09 1.455D-08 after    27 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54276783     a.u. after   13 cycles
            Convg  =    0.2366D-06                    86 Fock formations.
              S**2 =  0.7567                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7567 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7567,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52466.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000785508   -0.001406377    0.000023489
      3        6           0.002862439    0.001614622    0.000755128
      4        6           0.001435055   -0.004025918   -0.000051834
      5        7          -0.000282720   -0.000016830    0.000129616
      6        6           0.001490872   -0.000672160   -0.000358840
      7        7          -0.007483357    0.002420564    0.000938453
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001345436    0.000361555   -0.001622719
     10        6          -0.000130921    0.000742885   -0.001291262
     11        6           0.001680313    0.001312777    0.000901078
     12        7          -0.000529371    0.000669667    0.001214478
     13        6          -0.000118415   -0.000594533    0.000066657
     14        7          -0.002907039   -0.000540086   -0.001057965
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000035548   -0.000075773   -0.000535283
     17        6          -0.001408694    0.000706787    0.002449935
     18        6           0.001596657    0.000011452   -0.001628281
     19        7           0.000607340    0.000667212   -0.001092983
     20        6          -0.000654775   -0.001407312   -0.000040528
     21        7           0.000017610   -0.001034259    0.001484616
     22        1          -0.000158316    0.000128684   -0.000503884
     23        1           0.001944755   -0.000187630    0.002190143
     24        1          -0.001407199   -0.002600454   -0.001650949
     25        1           0.001328617    0.001471446    0.001215147
     26        1          -0.001539316    0.000945754   -0.002121209
     27        1           0.000413503    0.000334249    0.000324142
     28        1          -0.000263453    0.000000009    0.000242108
     29        1          -0.001024060    0.000051329   -0.000305114
     30        1           0.000538639   -0.000249495    0.000240927
     31        1          -0.000105342    0.000047652    0.000220997
     32        1          -0.000035553    0.000449261   -0.000514757
     33        1           0.000507158   -0.000507870    0.000446704
     34        1          -0.000822859    0.000027707   -0.000204040
     35        1           0.000247552    0.000059029   -0.000507581
     36        1          -0.000115329    0.000029647    0.000066420
     37        1           0.000104616    0.000159129    0.000475828
     38        1          -0.000219645   -0.000218099   -0.000099951
     39        1           0.000084185   -0.000002479   -0.000176728
     40        1          -0.000059104   -0.000034990    0.000040228
     41        1          -0.000093080    0.000121056    0.000176558
     42        1          -0.000046945   -0.000373256   -0.000103929
     43        1          -0.000208557   -0.000244865   -0.000556444
     44        1           0.000293314    0.000307979    0.000073147
     45        1          -0.000040605    0.000151089   -0.000097490
     46        8          -0.000532495   -0.002645406   -0.001233651
     47        1          -0.001073109    0.001323439   -0.000458440
     48        1           0.000741978   -0.000104438    0.000995758
     49       27           0.005853724    0.001594275    0.000095130
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007483357 RMS     0.001260661

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003533189 RMS     0.000689197
 Search for a local minimum.
 Step number  41 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   40   41
 DE=  2.32D-04 DEPred=-4.20D-04 R=-5.53D-01
 Trust test=-5.53D-01 RLast= 5.60D-01 DXMaxT set to 5.89D-01
 ITU= -1  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00071   0.00156   0.00222   0.00230   0.00243
     Eigenvalues ---    0.00330   0.00382   0.00560   0.00831   0.00962
     Eigenvalues ---    0.01281   0.01412   0.01482   0.01526   0.01626
     Eigenvalues ---    0.01782   0.01850   0.01867   0.01886   0.01912
     Eigenvalues ---    0.01998   0.02082   0.02169   0.02225   0.02277
     Eigenvalues ---    0.02312   0.02587   0.03169   0.03543   0.03629
     Eigenvalues ---    0.03920   0.04007   0.04165   0.04268   0.04525
     Eigenvalues ---    0.04881   0.05139   0.05283   0.05302   0.05321
     Eigenvalues ---    0.05378   0.05423   0.05470   0.05578   0.05609
     Eigenvalues ---    0.05658   0.06974   0.08928   0.09337   0.09426
     Eigenvalues ---    0.09534   0.09894   0.11580   0.11872   0.12340
     Eigenvalues ---    0.12923   0.12934   0.13217   0.13804   0.15906
     Eigenvalues ---    0.15949   0.15963   0.15988   0.15996   0.15998
     Eigenvalues ---    0.16001   0.16003   0.16005   0.16008   0.16010
     Eigenvalues ---    0.16019   0.16036   0.16062   0.16086   0.16130
     Eigenvalues ---    0.16251   0.16290   0.16436   0.20877   0.21912
     Eigenvalues ---    0.22296   0.22547   0.22786   0.23044   0.23390
     Eigenvalues ---    0.23477   0.23938   0.24100   0.24245   0.24705
     Eigenvalues ---    0.25398   0.27006   0.27785   0.28023   0.30358
     Eigenvalues ---    0.31733   0.32147   0.32211   0.33711   0.33719
     Eigenvalues ---    0.33737   0.33809   0.33918   0.34013   0.34024
     Eigenvalues ---    0.34036   0.34068   0.34109   0.34193   0.34226
     Eigenvalues ---    0.34254   0.34345   0.36015   0.36094   0.36196
     Eigenvalues ---    0.36327   0.36360   0.36399   0.38773   0.39675
     Eigenvalues ---    0.39954   0.42406   0.42759   0.42895   0.45025
     Eigenvalues ---    0.45420   0.45428   0.45573   0.45587   0.45749
     Eigenvalues ---    0.47432   0.49437   0.49598   0.50133   0.50617
     Eigenvalues ---    0.54300   0.54733   0.549321000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39
 RFO step:  Lambda=-4.34162285D-04.
 DidBck=T Rises=T RFO-DIIS coefs:    0.26388    1.20900   -0.47287
 Iteration  1 RMS(Cart)=  0.17996548 RMS(Int)=  0.02537672
 Iteration  2 RMS(Cart)=  0.07028652 RMS(Int)=  0.00263560
 Iteration  3 RMS(Cart)=  0.00312582 RMS(Int)=  0.00220289
 New curvilinear step failed, DQL= 6.49D-05 SP=-1.28D-01.
 ITry= 1 IFail=1 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17143629 RMS(Int)=  0.01937047
 Iteration  2 RMS(Cart)=  0.05344174 RMS(Int)=  0.00202637
 Iteration  3 RMS(Cart)=  0.00177974 RMS(Int)=  0.00185578
 New curvilinear step failed, DQL= 3.13D-05 SP=-1.34D-01.
 ITry= 2 IFail=1 DXMaxC= 1.08D+00 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16122531 RMS(Int)=  0.01386485
 Iteration  2 RMS(Cart)=  0.03930218 RMS(Int)=  0.00159639
 Iteration  3 RMS(Cart)=  0.00091324 RMS(Int)=  0.00154275
 New curvilinear step failed, DQL= 1.19D-05 SP=-1.59D-01.
 ITry= 3 IFail=1 DXMaxC= 9.83D-01 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15036501 RMS(Int)=  0.00925206
 Iteration  2 RMS(Cart)=  0.02655364 RMS(Int)=  0.00127540
 Iteration  3 RMS(Cart)=  0.00039597 RMS(Int)=  0.00126423
 New curvilinear step failed, DQL= 5.01D-06 SP=-1.40D-01.
 ITry= 4 IFail=1 DXMaxC= 8.82D-01 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13880425 RMS(Int)=  0.00663790
 Iteration  2 RMS(Cart)=  0.01608021 RMS(Int)=  0.00102233
 Iteration  3 RMS(Cart)=  0.00015476 RMS(Int)=  0.00102064
 New curvilinear step failed, DQL= 2.61D-05 SP=-8.36D-03.
 ITry= 5 IFail=1 DXMaxC= 7.78D-01 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12527703 RMS(Int)=  0.00500641
 Iteration  2 RMS(Cart)=  0.01046306 RMS(Int)=  0.00081250
 Iteration  3 RMS(Cart)=  0.00005518 RMS(Int)=  0.00081227
 New curvilinear step failed, DQL= 1.03D-04 SP=-5.86D-04.
 ITry= 6 IFail=1 DXMaxC= 6.71D-01 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11014644 RMS(Int)=  0.00368016
 Iteration  2 RMS(Cart)=  0.00752941 RMS(Int)=  0.00063929
 Iteration  3 RMS(Cart)=  0.00002744 RMS(Int)=  0.00063923
 New curvilinear step failed, DQL= 8.89D-05 SP=-3.09D-04.
 ITry= 7 IFail=1 DXMaxC= 5.61D-01 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09525214 RMS(Int)=  0.00263772
 Iteration  2 RMS(Cart)=  0.00529488 RMS(Int)=  0.00050090
 Iteration  3 RMS(Cart)=  0.00000995 RMS(Int)=  0.00050089
 New curvilinear step failed, DQL= 6.23D-05 SP=-1.40D-04.
 ITry= 8 IFail=1 DXMaxC= 4.50D-01 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08210446 RMS(Int)=  0.00207514
 Iteration  2 RMS(Cart)=  0.00387829 RMS(Int)=  0.00039543
 Iteration  3 RMS(Cart)=  0.00000644 RMS(Int)=  0.00039542
 New curvilinear step failed, DQL= 2.41D-05 SP=-1.84D-04.
 ITry= 9 IFail=1 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07165337 RMS(Int)=  0.00199426
 Iteration  2 RMS(Cart)=  0.00345425 RMS(Int)=  0.00031942
 Iteration  3 RMS(Cart)=  0.00001108 RMS(Int)=  0.00031940
 New curvilinear step failed, DQL= 1.60D-08 SP=-1.89D-01.
 ITry=10 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 5.89D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.04562596 RMS(Int)=  0.06425937 XScale=  4.95585757
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.04556746 RMS(Int)=  0.04791513 XScale=  2.45609148
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.04537665 RMS(Int)=  0.03178349 XScale=  1.62504142
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.04508037 RMS(Int)=  0.01673198 XScale=  1.21366489
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.04541015 RMS(Int)=  0.00682628 XScale=  0.97591852
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00908203 RMS(Int)=  0.01373950 XScale=  1.15827895
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00911679 RMS(Int)=  0.01077706 XScale=  1.10848809
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00919099 RMS(Int)=  0.00783643 XScale=  1.06388769
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00936490 RMS(Int)=  0.00492006 XScale=  1.02449134
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00994780 RMS(Int)=  0.00251360 XScale=  0.99185915
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00198956 RMS(Int)=  0.00424781 XScale=  1.01794587
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00201275 RMS(Int)=  0.00358945 XScale=  1.01175732
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00204534 RMS(Int)=  0.00296979 XScale=  1.00604224
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00209781 RMS(Int)=  0.00245003 XScale=  1.00105795
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00222021 RMS(Int)=  0.00218208 XScale=  0.99766238
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00044404 RMS(Int)=  0.00235952 XScale=  1.00039108
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00044729 RMS(Int)=  0.00228305 XScale=  0.99981732
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00045138 RMS(Int)=  0.00222329 XScale=  0.99937227
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00045729 RMS(Int)=  0.00218328 XScale=  0.99912839
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00047111 RMS(Int)=  0.00216677 XScale=  0.99930641
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00010562 RMS(Int)=  0.00216534 XScale=  0.99974993
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000688 RMS(Int)=  0.00216534 XScale=  0.99974640
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000689 RMS(Int)=  0.00216535 XScale=  0.99974117
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000687 RMS(Int)=  0.00216536 XScale=  0.99973370
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000682 RMS(Int)=  0.00216538 XScale=  0.99972285
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000665 RMS(Int)=  0.00216542 XScale=  0.99970541
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000185 RMS(Int)=  0.00216543 XScale=  0.99969941
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00216543 XScale=  0.99969965
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00216543 XScale=  0.99969992
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00000012 RMS(Int)=  0.00216543 XScale=  0.99970022
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00216543 XScale=  0.99970058
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00000011 RMS(Int)=  0.00216543 XScale=  0.99970103
 RedQX1 iteration     6 Try  6 RMS(Cart)=  0.00000004 RMS(Int)=  0.00216543 XScale=  0.99970109
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00013994 RMS(Int)=  0.00018330 XScale=  5.03884614
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00013923 RMS(Int)=  0.00013990 XScale=  2.52264669
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00013830 RMS(Int)=  0.00009778 XScale=  1.68402781
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00013698 RMS(Int)=  0.00005948 XScale=  1.26479068
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00013477 RMS(Int)=  0.00003851 XScale=  1.01318602
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00001378 RMS(Int)=  0.00003839 XScale=  1.01355140
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000050 RMS(Int)=  0.00003839 XScale=  1.01357802
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39519   0.00030   0.00000   0.00000   0.00004  -6.39515
    Y1       -5.00421  -0.00178   0.00000   0.00000  -0.00003  -5.00424
    Z1        5.81251   0.00020   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643   0.00127   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95290   0.00093   0.00000   0.00000   0.00005   7.95295
    Z8        5.10348  -0.00119   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00056   0.00000   0.00000  -0.00004   9.87679
   Y15        0.52823  -0.00038   0.00000   0.00000  -0.00002   0.52821
   Z15        4.60240  -0.00046   0.00000   0.00000   0.00000   4.60240
    R1        2.92680  -0.00072   0.00051  -0.00088   0.00168   2.92848
    R2        2.06917  -0.00034  -0.00085   0.00081  -0.00004   2.06913
    R3        2.08145  -0.00282  -0.00356  -0.00039  -0.00395   2.07750
    R4        2.08265  -0.00336  -0.00379  -0.00534  -0.00914   2.07351
    R5        2.84494  -0.00022  -0.00002  -0.00148  -0.00076   2.84418
    R6        2.08420  -0.00229  -0.00339   0.00395   0.00056   2.08476
    R7        2.08553  -0.00278  -0.00386  -0.00176  -0.00562   2.07991
    R8        2.61532  -0.00170   0.00014  -0.01377  -0.01546   2.59986
    R9        2.65430  -0.00110  -0.00357   0.00346   0.00149   2.65579
   R10        2.67837  -0.00168  -0.00919  -0.00594  -0.01570   2.66268
   R11        2.03428   0.00008  -0.00012   0.00134   0.00122   2.03549
   R12        2.58555  -0.00023   0.00503   0.00090   0.00766   2.59321
   R13        1.91817  -0.00002  -0.00040   0.00080   0.00040   1.91856
   R14        2.53646   0.00115  -0.00066   0.00580   0.00471   2.54117
   R15        2.03784  -0.00069  -0.00114  -0.00014  -0.00128   2.03656
   R16        3.67137   0.00106  -0.02106  -0.00168  -0.02348   3.64789
   R17        2.91689   0.00156   0.00457   0.01345   0.01910   2.93599
   R18        2.07449  -0.00047   0.00015  -0.00043  -0.00028   2.07421
   R19        2.06779   0.00021  -0.00032   0.00109   0.00077   2.06856
   R20        2.07479  -0.00063   0.00009  -0.00261  -0.00252   2.07227
   R21        2.84531  -0.00075  -0.00076  -0.00443  -0.00639   2.83892
   R22        2.07977  -0.00082  -0.00024  -0.00058  -0.00082   2.07895
   R23        2.07974  -0.00072  -0.00032  -0.00226  -0.00258   2.07715
   R24        2.61306  -0.00078   0.00012  -0.00845  -0.01158   2.60147
   R25        2.65652  -0.00133  -0.00204  -0.00672  -0.00775   2.64878
   R26        2.66683  -0.00049  -0.00038  -0.00051  -0.00313   2.66370
   R27        2.03711  -0.00045   0.00059  -0.00233  -0.00174   2.03536
   R28        2.58455   0.00114   0.00446   0.00654   0.01277   2.59733
   R29        1.91806  -0.00003   0.00015   0.00005   0.00020   1.91827
   R30        2.53877   0.00037  -0.00187   0.00070  -0.00101   2.53776
   R31        2.03719  -0.00029  -0.00030  -0.00075  -0.00105   2.03614
   R32        3.65705   0.00093   0.01471  -0.01232   0.00033   3.65738
   R33        2.91439   0.00021   0.00000  -0.00053  -0.00068   2.91371
   R34        2.07347  -0.00012   0.00001   0.00021   0.00022   2.07369
   R35        2.07319  -0.00014   0.00012  -0.00114  -0.00102   2.07217
   R36        2.06831  -0.00004  -0.00047   0.00013  -0.00035   2.06796
   R37        2.84668   0.00004   0.00001  -0.00091   0.00094   2.84762
   R38        2.07860  -0.00016  -0.00003  -0.00006  -0.00009   2.07852
   R39        2.07918  -0.00022  -0.00036   0.00036   0.00000   2.07918
   R40        2.62717  -0.00149  -0.00068  -0.00622  -0.00424   2.62293
   R41        2.64761   0.00093   0.00158   0.00433   0.00515   2.65275
   R42        2.65681  -0.00055   0.00044  -0.00566  -0.00275   2.65406
   R43        2.03669  -0.00050   0.00026  -0.00231  -0.00205   2.03464
   R44        2.58106   0.00072  -0.00047   0.00237   0.00075   2.58181
   R45        1.91750   0.00010  -0.00006   0.00037   0.00031   1.91782
   R46        2.54563   0.00028  -0.00060   0.00358   0.00297   2.54860
   R47        2.03856   0.00007   0.00003   0.00076   0.00079   2.03935
   R48        3.64064   0.00051  -0.00437   0.01140   0.00911   3.64974
   R49        1.84735  -0.00040   0.00002   0.00281   0.00283   1.85018
   R50        1.84616  -0.00075   0.00093  -0.00404  -0.00310   1.84306
   R51        3.72862   0.00087  -0.01621   0.03464   0.01844   3.74705
    A1        1.91307   0.00025   0.00200  -0.00301  -0.00101   1.91206
    A2        1.94156   0.00079   0.00014   0.01174   0.01189   1.95345
    A3        1.94994  -0.00069  -0.00304  -0.00425  -0.00728   1.94266
    A4        1.87422  -0.00031  -0.00105  -0.00537  -0.00642   1.86781
    A5        1.87347   0.00031   0.00379   0.00427   0.00807   1.88153
    A6        1.90880  -0.00035  -0.00164  -0.00372  -0.00534   1.90346
    A7        1.95561   0.00045  -0.00314   0.00115  -0.00203   1.95358
    A8        1.90944   0.00003   0.00020   0.00190   0.00168   1.91112
    A9        1.91229  -0.00019  -0.00062   0.00489   0.00473   1.91702
   A10        1.91763  -0.00017  -0.00104   0.00313   0.00212   1.91975
   A11        1.90567  -0.00005   0.00555  -0.00427   0.00127   1.90695
   A12        1.86077  -0.00011  -0.00082  -0.00722  -0.00805   1.85273
   A13        2.27603  -0.00056  -0.01005  -0.01231  -0.02768   2.24835
   A14        2.18102   0.00008   0.01072   0.01621   0.02788   2.20890
   A15        1.82406   0.00051   0.00022   0.00236   0.00064   1.82470
   A16        1.91325   0.00083   0.00084   0.00433   0.00729   1.92054
   A17        2.22672  -0.00023  -0.00214   0.00371   0.00047   2.22719
   A18        2.14282  -0.00061   0.00097  -0.00715  -0.00738   2.13544
   A19        1.91571  -0.00058  -0.00086  -0.00349  -0.00373   1.91198
   A20        2.18811  -0.00005  -0.00103   0.00305   0.00171   2.18982
   A21        2.17937   0.00063   0.00189   0.00044   0.00201   2.18138
   A22        1.90922   0.00009  -0.00313  -0.00219  -0.00688   1.90234
   A23        2.16797   0.00007   0.00192   0.00037   0.00259   2.17055
   A24        2.20579  -0.00015   0.00108   0.00284   0.00423   2.21003
   A25        1.86249  -0.00085   0.00287  -0.00126   0.00139   1.86388
   A26        1.97400   0.00353  -0.00249  -0.01410  -0.02343   1.95058
   A27        2.42800  -0.00278  -0.00148   0.00386   0.00756   2.43556
   A28        1.94480   0.00011   0.00045   0.00103   0.00147   1.94628
   A29        1.91375   0.00031  -0.00049   0.00146   0.00098   1.91473
   A30        1.95119  -0.00050  -0.00319  -0.00372  -0.00691   1.94428
   A31        1.87200   0.00003   0.00145  -0.00013   0.00132   1.87331
   A32        1.90495  -0.00002   0.00091  -0.00236  -0.00146   1.90350
   A33        1.87413   0.00008   0.00108   0.00397   0.00505   1.87918
   A34        1.95544  -0.00069  -0.00291  -0.00469  -0.01110   1.94433
   A35        1.91101   0.00054   0.00149   0.00348   0.00613   1.91714
   A36        1.91485  -0.00028  -0.00286   0.00113  -0.00090   1.91394
   A37        1.91507   0.00005   0.00211  -0.00302   0.00017   1.91525
   A38        1.90499   0.00062   0.00355   0.00732   0.01196   1.91695
   A39        1.86004  -0.00022  -0.00130  -0.00418  -0.00594   1.85409
   A40        2.27535  -0.00112  -0.01082  -0.01660  -0.03232   2.24303
   A41        2.18187   0.00106   0.01120   0.01817   0.03425   2.21612
   A42        1.82591   0.00006  -0.00042  -0.00134  -0.00191   1.82400
   A43        1.91078   0.00114   0.00036   0.00950   0.01092   1.92169
   A44        2.22975  -0.00026  -0.00130  -0.00327  -0.00507   2.22468
   A45        2.14244  -0.00087   0.00063  -0.00590  -0.00576   2.13667
   A46        1.91454  -0.00037   0.00079  -0.00108  -0.00098   1.91356
   A47        2.18554   0.00007   0.00031   0.00129   0.00193   2.18748
   A48        2.18307   0.00030  -0.00110  -0.00026  -0.00104   2.18204
   A49        1.90396   0.00035  -0.00197   0.00227  -0.00112   1.90284
   A50        2.17513  -0.00041   0.00051  -0.00543  -0.00417   2.17095
   A51        2.20409   0.00006   0.00143   0.00313   0.00530   2.20939
   A52        1.86942  -0.00118   0.00128  -0.00872  -0.00697   1.86245
   A53        1.98421   0.00010  -0.02967  -0.02558  -0.06374   1.92047
   A54        2.41538   0.00108   0.03515   0.03746   0.07990   2.49528
   A55        1.94707  -0.00010  -0.00023   0.00155   0.00131   1.94839
   A56        1.94985  -0.00024  -0.00151  -0.00287  -0.00438   1.94547
   A57        1.91438   0.00017   0.00045   0.00200   0.00244   1.91682
   A58        1.89824   0.00006  -0.00046  -0.00303  -0.00349   1.89474
   A59        1.87452   0.00011   0.00147  -0.00007   0.00140   1.87592
   A60        1.87693   0.00002   0.00042   0.00254   0.00296   1.87989
   A61        1.97910   0.00042   0.00124   0.00654   0.01199   1.99109
   A62        1.91089  -0.00021  -0.00146   0.00121  -0.00095   1.90994
   A63        1.90450   0.00004   0.00108  -0.00028  -0.00084   1.90367
   A64        1.90546  -0.00002  -0.00116  -0.00157  -0.00407   1.90139
   A65        1.90360  -0.00026  -0.00017  -0.00488  -0.00634   1.89726
   A66        1.85627   0.00000   0.00042  -0.00156  -0.00061   1.85565
   A67        2.30682   0.00098   0.00511   0.01251   0.02211   2.32894
   A68        2.14571  -0.00067  -0.00483  -0.01099  -0.02004   2.12568
   A69        1.83062  -0.00031  -0.00027  -0.00172  -0.00259   1.82803
   A70        1.90381   0.00097   0.00018   0.00469   0.00445   1.90825
   A71        2.23906  -0.00009   0.00035   0.00256   0.00312   2.24218
   A72        2.14029  -0.00088  -0.00051  -0.00726  -0.00755   2.13275
   A73        1.91336  -0.00016  -0.00025  -0.00011   0.00035   1.91371
   A74        2.18638  -0.00019  -0.00115  -0.00415  -0.00565   2.18073
   A75        2.18341   0.00035   0.00142   0.00423   0.00530   2.18871
   A76        1.90400  -0.00037   0.00034  -0.00288  -0.00146   1.90254
   A77        2.16897   0.00023  -0.00022   0.00236   0.00112   2.17009
   A78        2.21019   0.00014  -0.00010   0.00081  -0.00030   2.20989
   A79        1.87296  -0.00013   0.00003   0.00019  -0.00096   1.87200
   A80        2.22188  -0.00017  -0.00205   0.04511   0.04784   2.26973
   A81        2.18826   0.00031   0.00201  -0.04457  -0.04897   2.13929
   A82        1.98054  -0.00062   0.00121  -0.00167  -0.00062   1.97993
   A83        2.09438   0.00257   0.02467   0.01828   0.04280   2.13719
   A84        2.16092  -0.00182  -0.01737  -0.01168  -0.02920   2.13172
   A85        2.73255  -0.00036   0.05106   0.08771   0.13276   2.86531
   A86        1.65146   0.00014  -0.00670   0.01405   0.00073   1.65218
   A87        1.55472  -0.00008   0.00851  -0.02979  -0.01339   1.54133
   A88        1.62857   0.00019  -0.00879   0.00687  -0.01198   1.61659
   A89        1.53883  -0.00013  -0.00327  -0.02816  -0.01641   1.52243
   A90        2.91179  -0.00013   0.00059   0.03723   0.03463   2.94642
    D1       -3.07973  -0.00010  -0.01951  -0.05810  -0.07780   3.12565
    D2        1.07232  -0.00022  -0.01623  -0.06418  -0.08030   0.99201
    D3       -0.96179   0.00001  -0.01501  -0.05936  -0.07427  -1.03605
    D4        1.13334  -0.00037  -0.01957  -0.05679  -0.07657   1.05678
    D5       -0.99779  -0.00048  -0.01629  -0.06287  -0.07907  -1.07686
    D6       -3.03189  -0.00026  -0.01507  -0.05805  -0.07303  -3.10492
    D7       -1.00535   0.00001  -0.01539  -0.05740  -0.07298  -1.07833
    D8       -3.13648  -0.00010  -0.01211  -0.06348  -0.07548   3.07122
    D9        1.11260   0.00012  -0.01089  -0.05866  -0.06944   1.04316
   D10       -0.04454  -0.00048  -0.10935   0.30844   0.19957   0.15503
   D11        3.01675   0.00010  -0.08893   0.42940   0.34164  -2.92479
   D12        2.08191  -0.00025  -0.11193   0.31384   0.20181   2.28373
   D13       -1.13998   0.00033  -0.09151   0.43480   0.34388  -0.79610
   D14       -2.16629  -0.00051  -0.11031   0.30445   0.19405  -1.97224
   D15        0.89500   0.00007  -0.08989   0.42540   0.33612   1.23112
   D16        3.06492   0.00067   0.01380   0.10516   0.11783  -3.10044
   D17       -0.04671   0.00078   0.02409   0.07147   0.09368   0.04697
   D18       -0.00872   0.00018  -0.00374   0.00214  -0.00137  -0.01009
   D19       -3.12035   0.00029   0.00655  -0.03156  -0.02552   3.13732
   D20       -3.06871  -0.00051  -0.01859  -0.06426  -0.08583   3.12865
   D21        0.07396  -0.00027  -0.01908  -0.06876  -0.08990  -0.01594
   D22        0.00975  -0.00010  -0.00284   0.03006   0.02701   0.03676
   D23       -3.13077   0.00015  -0.00333   0.02556   0.02294  -3.10783
   D24        0.00468  -0.00021   0.00903  -0.03367  -0.02491  -0.02023
   D25       -2.97097   0.00057   0.01483   0.01599   0.02741  -2.94355
   D26        3.11803  -0.00031  -0.00074  -0.00170  -0.00212   3.11591
   D27        0.14239   0.00047   0.00506   0.04796   0.05020   0.19259
   D28       -0.00725  -0.00003   0.00868  -0.05294  -0.04388  -0.05114
   D29        3.11371   0.00045   0.00142  -0.00168  -0.00014   3.11357
   D30        3.13327  -0.00028   0.00918  -0.04847  -0.03984   3.09343
   D31       -0.02895   0.00020   0.00192   0.00279   0.00391  -0.02505
   D32        0.00160   0.00015  -0.01069   0.05233   0.04157   0.04318
   D33        2.90893   0.00016  -0.01736  -0.02093  -0.03932   2.86961
   D34       -3.11880  -0.00035  -0.00326  -0.00028  -0.00339  -3.12219
   D35       -0.21147  -0.00034  -0.00993  -0.07354  -0.08428  -0.29576
   D36        0.54864  -0.00150   0.01606  -0.45692  -0.44308   0.10556
   D37        2.45799  -0.00096   0.01213  -0.32507  -0.30807   2.14992
   D38       -0.90444  -0.00108   0.01276  -0.29106  -0.27568  -1.18012
   D39       -2.34882  -0.00107   0.02277  -0.38186  -0.36199  -2.71081
   D40       -0.43948  -0.00053   0.01883  -0.25001  -0.22698  -0.66646
   D41        2.48128  -0.00065   0.01946  -0.21599  -0.19459   2.28669
   D42       -1.09185   0.00032   0.00378   0.03524   0.03894  -1.05291
   D43        1.03702   0.00029   0.00554   0.03068   0.03597   1.07299
   D44        3.07260   0.00018   0.00319   0.02830   0.03181   3.10441
   D45        3.12154   0.00001   0.00202   0.03382   0.03576  -3.12589
   D46       -1.03278  -0.00002   0.00378   0.02926   0.03279  -0.99999
   D47        1.00280  -0.00013   0.00142   0.02688   0.02863   1.03143
   D48        1.04510   0.00002   0.00299   0.03026   0.03318   1.07828
   D49       -3.10921  -0.00001   0.00476   0.02570   0.03021  -3.07901
   D50       -1.07363  -0.00012   0.00240   0.02332   0.02605  -1.04759
   D51       -0.00838   0.00038  -0.01233   0.20938   0.19728   0.18891
   D52       -3.13694   0.00048  -0.00863   0.18221   0.17401  -2.96293
   D53       -2.13492   0.00012  -0.01374   0.21023   0.19683  -1.93809
   D54        1.01970   0.00022  -0.01004   0.18306   0.17356   1.19326
   D55        2.11602   0.00000  -0.01541   0.21278   0.19701   2.31303
   D56       -1.01255   0.00011  -0.01172   0.18561   0.17374  -0.83881
   D57       -3.11295  -0.00035   0.00025  -0.05582  -0.05483   3.11541
   D58        0.00608   0.00023  -0.01128  -0.03928  -0.05031  -0.04423
   D59        0.01762  -0.00043  -0.00275  -0.03269  -0.03535  -0.01773
   D60        3.13664   0.00015  -0.01428  -0.01614  -0.03083   3.10581
   D61        3.11666   0.00010   0.00400   0.03711   0.04110  -3.12543
   D62       -0.03291   0.00005   0.00371   0.02963   0.03351   0.00060
   D63       -0.01468   0.00019   0.00705   0.01586   0.02256   0.00789
   D64        3.11894   0.00014   0.00675   0.00838   0.01498   3.13392
   D65       -0.01453   0.00054  -0.00251   0.03849   0.03593   0.02141
   D66        2.98088   0.00065   0.04271   0.05887   0.10053   3.08141
   D67       -3.13491  -0.00001   0.00837   0.02291   0.03169  -3.10321
   D68       -0.13950   0.00010   0.05358   0.04329   0.09629  -0.04321
   D69        0.00615   0.00014  -0.00893   0.00777  -0.00092   0.00523
   D70       -3.13997   0.00002   0.00266   0.00121   0.00407  -3.13590
   D71       -3.12748   0.00019  -0.00864   0.01524   0.00662  -3.12086
   D72        0.00959   0.00007   0.00295   0.00867   0.01161   0.02119
   D73        0.00497  -0.00042   0.00694  -0.02788  -0.02087  -0.01590
   D74       -2.93436  -0.00033  -0.05043  -0.04531  -0.09565  -3.03001
   D75       -3.13200  -0.00029  -0.00491  -0.02114  -0.02596   3.12522
   D76        0.21185  -0.00020  -0.06228  -0.03857  -0.10074   0.11111
   D77       -0.32638   0.00037  -0.00931   0.16129   0.15648  -0.16990
   D78       -2.24020  -0.00016  -0.00510   0.02924   0.02154  -2.21866
   D79        1.12998  -0.00003  -0.00455  -0.00569  -0.01167   1.11831
   D80        2.60399   0.00019   0.05210   0.18135   0.23773   2.84172
   D81        0.69017  -0.00034   0.05631   0.04930   0.10280   0.79296
   D82       -2.22284  -0.00021   0.05686   0.01437   0.06958  -2.15326
   D83       -1.08593   0.00022   0.00907   0.03358   0.04287  -1.04306
   D84        3.06468   0.00010   0.01078   0.03019   0.04052   3.10520
   D85        1.03959   0.00019   0.01048   0.03154   0.04225   1.08185
   D86        1.04301   0.00005   0.00723   0.02873   0.03619   1.07920
   D87       -1.08957  -0.00006   0.00894   0.02535   0.03383  -1.05573
   D88       -3.11465   0.00003   0.00864   0.02669   0.03557  -3.07908
   D89        3.12250   0.00004   0.00709   0.03140   0.03872  -3.12197
   D90        0.98993  -0.00008   0.00880   0.02802   0.03636   1.02629
   D91       -1.03516   0.00001   0.00850   0.02936   0.03809  -0.99707
   D92        0.02691   0.00001  -0.01174   0.12496   0.11269   0.13960
   D93       -3.12412  -0.00019  -0.00877   0.09097   0.08092  -3.04319
   D94        2.16249   0.00001  -0.01362   0.12985   0.11671   2.27920
   D95       -0.98853  -0.00018  -0.01065   0.09586   0.08494  -0.90359
   D96       -2.09912  -0.00014  -0.01385   0.12442   0.11029  -1.98883
   D97        1.03304  -0.00033  -0.01088   0.09044   0.07852   1.11156
   D98        3.12894  -0.00014   0.00652  -0.02543  -0.02065   3.10829
   D99       -0.00481   0.00005  -0.00018  -0.02441  -0.02447  -0.02928
   D100      -0.00446   0.00003   0.00396   0.00414   0.00737   0.00291
   D101      -3.13821   0.00022  -0.00275   0.00515   0.00355  -3.13466
   D102      -3.12694  -0.00013  -0.00866   0.00970   0.00162  -3.12532
   D103       0.00619  -0.00007  -0.00519   0.00626   0.00136   0.00755
   D104       0.00742  -0.00028  -0.00636  -0.01628  -0.02208  -0.01466
   D105       3.14055  -0.00022  -0.00289  -0.01972  -0.02234   3.11822
   D106      -0.00004   0.00023  -0.00019   0.00943   0.00987   0.00984
   D107       3.12838   0.00059   0.02036   0.06908   0.09371  -3.06109
   D108       3.13424   0.00005   0.00607   0.00853   0.01346  -3.13548
   D109      -0.02052   0.00041   0.02662   0.06818   0.09730   0.07678
   D110      -0.00775   0.00043   0.00651   0.02291   0.02920   0.02145
   D111       3.14152  -0.00012   0.00021  -0.01599  -0.01558   3.12594
   D112      -3.14090   0.00037   0.00306   0.02640   0.02953  -3.11137
   D113       0.00837  -0.00018  -0.00324  -0.01250  -0.01525  -0.00689
   D114       0.00474  -0.00040  -0.00385  -0.01966  -0.02376  -0.01902
   D115      -3.12400  -0.00075  -0.02394  -0.07870  -0.10079   3.05839
   D116       3.13843   0.00017   0.00263   0.02041   0.02232  -3.12243
   D117       0.00969  -0.00018  -0.01746  -0.03863  -0.05471  -0.04502
   D118      -1.54180  -0.00036  -0.05887  -0.13608  -0.19198  -1.73378
   D119       1.21455  -0.00062  -0.01036  -0.03537  -0.05221   1.16234
   D120       2.89225  -0.00043  -0.06460  -0.11102  -0.17687   2.71538
   D121       1.58437   0.00006  -0.03478  -0.06575  -0.09646   1.48791
   D122      -1.94247  -0.00020   0.01373   0.03497   0.04331  -1.89916
   D123      -0.26476  -0.00001  -0.04051  -0.04069  -0.08135  -0.34611
   D124      -0.36622  -0.00020  -0.05266   0.10126   0.04626  -0.31997
   D125      -3.10155   0.00014  -0.10333   0.00616  -0.09484   3.08680
   D126       1.49363  -0.00010  -0.04855   0.07939   0.03089   1.52453
   D127       3.12266  -0.00057  -0.08552   0.08381  -0.00408   3.11858
   D128       0.38734  -0.00024  -0.13618  -0.01129  -0.14517   0.24216
   D129      -1.30066  -0.00047  -0.08140   0.06193  -0.01944  -1.32011
         Item               Value     Threshold  Converged?
 Maximum Force            0.003441     0.000015     NO 
 RMS     Force            0.000679     0.000010     NO 
 Maximum Displacement     1.175530     0.000060     NO 
 RMS     Displacement     0.221241     0.000040     NO 
 Predicted change in Energy=-2.205989D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384167   -2.648131    3.075847
      2          6           0       -2.404688   -3.687829    2.474873
      3          6           0       -1.568225   -3.099425    1.370626
      4          6           0       -1.458625   -1.785309    0.978354
      5          7           0       -0.767051   -3.807971    0.458930
      6          6           0       -0.170272   -2.927845   -0.408448
      7          7           0       -0.602685   -1.683961   -0.136300
      8          6           0       -2.046026    4.208518    2.700644
      9          6           0       -1.212142    4.939288    1.612308
     10          6           0       -0.540023    3.963066    0.689204
     11          6           0       -0.742532    2.605617    0.582145
     12          7           0        0.438253    4.249103   -0.273007
     13          6           0        0.790431    3.094913   -0.930971
     14          7           0        0.073139    2.072900   -0.436572
     15          6           0        5.226570    0.279515    2.435487
     16          6           0        5.299229   -0.066434    0.934689
     17          6           0        3.954674   -0.176366    0.263257
     18          6           0        2.658084    0.103379    0.672062
     19          7           0        3.825847   -0.597617   -1.069611
     20          6           0        2.507902   -0.586731   -1.429482
     21          7           0        1.771870   -0.147496   -0.388227
     22          1           0       -3.982743   -3.120164    3.861839
     23          1           0       -4.087188   -2.263549    2.323212
     24          1           0       -2.844382   -1.805369    3.525681
     25          1           0       -2.973630   -4.553972    2.096491
     26          1           0       -1.742961   -4.077027    3.263577
     27          1           0       -1.929333   -0.924912    1.423746
     28          1           0       -0.643510   -4.815552    0.442467
     29          1           0        0.514343   -3.213900   -1.190055
     30          1           0       -2.834701    3.588797    2.254867
     31          1           0       -2.535450    4.944320    3.346616
     32          1           0       -1.411220    3.578527    3.335201
     33          1           0       -1.862007    5.611617    1.032702
     34          1           0       -0.457860    5.579039    2.091865
     35          1           0       -1.400424    1.992597    1.174987
     36          1           0        0.819714    5.169645   -0.466715
     37          1           0        1.527589    3.042160   -1.715045
     38          1           0        4.722616    1.239362    2.605477
     39          1           0        4.698194   -0.497134    3.001214
     40          1           0        6.237316    0.361505    2.846829
     41          1           0        5.842370   -1.013831    0.803441
     42          1           0        5.890502    0.703290    0.416532
     43          1           0        2.320189    0.460769    1.629844
     44          1           0        4.597954   -0.861353   -1.673137
     45          1           0        2.142026   -0.855113   -2.408628
     46          8           0       -2.022171    0.468628   -1.021728
     47          1           0       -2.636798   -0.260644   -1.243049
     48          1           0       -2.342638    1.345363   -1.304317
     49         27           0       -0.132364    0.149956   -0.513009
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549685   0.000000
     3  C    2.531618   1.505075   0.000000
     4  C    2.975173   2.598882   1.375787   0.000000
     5  N    3.878502   2.600060   1.405385   2.199827   0.000000
     6  C    4.748439   3.726088   2.269101   2.210987   1.372266
     7  N    4.357081   3.752456   2.281804   1.409027   2.211953
     8  C    6.996072   7.907712   7.443337   6.263967   8.421708
     9  C    8.026741   8.751762   8.050225   6.758910   8.834192
    10  C    7.582423   8.074762   7.169401   5.828486   7.777762
    11  C    6.387382   6.778838   5.818159   4.466542   6.414818
    12  N    8.567236   8.867245   7.792839   6.448114   8.179543
    13  C    8.152571   8.234935   7.016440   5.702661   7.211615
    14  N    6.824821   6.913909   5.719527   4.385669   6.007703
    15  C    9.117344   8.601015   7.662924   7.146927   7.519163
    16  C    9.308657   8.650838   7.520040   6.973165   7.143193
    17  C    8.238864   7.593622   6.346098   5.692440   5.959995
    18  C    7.061004   6.576856   5.348610   4.539631   5.203426
    19  N    8.565847   7.805917   6.427271   5.790545   5.808401
    20  C    7.698301   6.999596   5.546986   4.792452   4.966670
    21  N    6.696096   6.178587   4.792044   3.871185   4.534631
    22  H    1.094939   2.176276   3.469361   4.058016   4.732181
    23  H    1.099364   2.209611   2.819802   2.991104   4.109026
    24  H    1.097254   2.200270   2.819117   2.899931   4.210781
    25  H    2.181721   1.103209   2.148895   3.348278   2.847299
    26  H    2.184158   1.100641   2.137639   3.248855   2.981750
    27  H    2.795616   2.994085   2.204933   1.077137   3.254812
    28  H    4.375341   2.916193   2.159090   3.183388   1.015260
    29  H    5.806582   4.709251   3.302618   3.261207   2.171185
    30  H    6.314680   7.292640   6.864266   5.692459   7.887506
    31  H    7.644537   8.677041   8.339178   7.214993   9.384485
    32  H    6.536899   7.384245   6.962704   5.858985   7.952876
    33  H    8.643775   9.426243   8.722543   7.408117   9.500357
    34  H    8.787367   9.476903   8.778886   7.514989   9.532997
    35  H    5.393038   5.913162   5.098541   3.783467   5.878817
    36  H    9.557195   9.874440   8.800886   7.459922   9.163637
    37  H    8.913888   8.849348   7.538202   6.283019   7.544259
    38  H    9.002988   8.665607   7.741099   7.071345   7.760135
    39  H    8.364026   7.804390   6.978449   6.607404   6.877046
    40  H   10.083813   9.550899   8.665084   8.205334   8.493983
    41  H    9.641771   8.829377   7.719347   7.343725   7.184035
    42  H   10.213885   9.608791   8.426360   7.779359   8.042157
    43  H    6.655514   6.344242   5.278441   4.443956   5.396688
    44  H    9.458313   8.615796   7.231544   6.675796   6.481632
    45  H    7.989567   7.248825   5.752013   5.030069   5.040336
    46  O    5.325349   5.445060   4.319772   3.065640   4.696486
    47  H    4.991143   5.061859   4.003975   2.940633   4.356170
    48  H    6.018190   6.294375   5.245110   3.974063   5.669953
    49  Co   5.593157   5.368379   4.020977   2.779997   4.124644
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344728   0.000000
     8  C    8.007034   6.697223   0.000000
     9  C    8.189062   6.877246   1.553661   0.000000
    10  C    6.987575   5.707390   2.524715   1.502291   0.000000
    11  C    5.650483   4.351574   2.959126   2.593799   1.376641
    12  N    7.203973   6.025238   3.875034   2.598956   1.401674
    13  C    6.121241   5.040825   4.740700   3.725627   2.269089
    14  N    5.006745   3.828957   4.346706   3.750472   2.283870
    15  C    6.892099   6.667049   8.270310   7.990502   7.061986
    16  C    6.317209   6.212569   8.680241   8.241018   7.098873
    17  C    5.003699   4.816847   7.821539   7.394988   6.125245
    18  C    4.284322   3.805345   6.564751   6.264881   5.012521
    19  N    4.672908   4.654365   8.473054   7.951814   6.553936
    20  C    3.700803   3.542879   7.796834   7.323122   5.871911
    21  N    3.391558   2.839491   6.564473   6.227507   4.837605
    22  H    5.727764   5.428866   7.668691   8.814272   8.490588
    23  H    4.821357   4.304286   6.796797   7.787949   7.350041
    24  H    4.887555   4.295352   6.122490   7.198305   6.828654
    25  H    4.096075   4.340933   8.832139   9.667433   8.968992
    26  H    4.156650   4.311166   8.310174   9.181634   8.527459
    27  H    3.234652   2.184008   5.291142   5.910902   5.134399
    28  H    2.124017   3.184886   9.407458   9.841178   8.782695
    29  H    1.077699   2.167686   8.762723   8.792524   7.493473
    30  H    7.527221   6.204962   1.097625   2.206673   2.803021
    31  H    9.036900   7.733072   1.094632   2.181512   3.465030
    32  H    7.608399   6.356007   1.096599   2.204464   2.812144
    33  H    8.823905   7.495193   2.187369   1.100134   2.140877
    34  H    8.871378   7.598478   2.184311   1.099181   2.141397
    35  H    5.313313   3.984086   2.766720   2.984911   2.204319
    36  H    8.157991   7.007447   4.378173   2.916135   2.154267
    37  H    6.342782   5.419107   5.799089   4.709194   3.302045
    38  H    7.098572   6.664984   7.391851   7.063795   6.227844
    39  H    6.421535   6.273108   8.229095   8.149590   7.257940
    40  H    7.904039   7.737481   9.134256   8.830321   7.972384
    41  H    6.425262   6.547589   9.648787   9.266069   8.094287
    42  H    7.113277   6.940178   8.971748   8.355903   7.214716
    43  H    4.673301   4.032658   5.852869   5.703929   4.618626
    44  H    5.348440   5.484998   9.432711   8.843009   7.433336
    45  H    3.693732   3.658401   8.323749   7.809831   6.324934
    46  O    3.916845   2.726273   5.276685   5.251771   4.163549
    47  H    3.727502   2.718150   5.989586   6.100984   5.096056
    48  H    4.876686   3.683545   4.932073   4.764559   3.751788
    49  Co   3.079810   1.930380   5.519202   5.349822   4.018869
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.196949   0.000000
    13  C    2.208825   1.374446   0.000000
    14  N    1.409571   2.212672   1.342925   0.000000
    15  C    6.669018   6.783918   6.240098   6.166263   0.000000
    16  C    6.615665   6.611465   5.814126   5.811121   1.541867
    17  C    5.468534   5.677814   4.705303   4.540405   2.558149
    18  C    4.222969   4.796648   3.873902   3.433660   3.120547
    19  N    5.818856   5.966662   4.782023   4.649217   3.875189
    20  C    4.980267   5.385738   4.093009   3.739998   4.804115
    21  N    3.852722   4.595855   3.430889   2.796101   4.482260
    22  H    7.351185   9.536679   9.185935   7.867301   9.919866
    23  H    6.158475   8.344735   7.943173   6.612830   9.655354
    24  H    5.704294   7.865262   7.555552   6.265169   8.406874
    25  H    7.650539   9.733939   9.046498   7.721052   9.524746
    26  H    7.269708   9.305351   8.686140   7.403440   8.260723
    27  H    3.818562   5.937580   5.394515   4.056791   7.326746
    28  H    7.423144   9.156969   8.155855   6.981194   8.024318
    29  H    6.211860   7.519520   6.320163   5.358419   6.895911
    30  H    2.853386   4.187884   4.851296   4.242325   8.715966
    31  H    4.040593   4.735811   5.725343   5.418699   9.101622
    32  H    2.995499   4.109669   4.825077   4.323945   7.466807
    33  H    3.239177   2.975318   4.150331   4.292560   8.980370
    34  H    3.346869   2.857336   4.106903   4.355223   7.779188
    35  H    1.077068   3.251036   3.232647   2.185168   6.959925
    36  H    3.180403   1.015103   2.126242   3.185610   7.194200
    37  H    3.259004   2.173210   1.077477   2.165498   6.208187
    38  H    5.985681   5.974946   5.604606   5.618406   1.097348
    39  H    6.714198   7.168987   6.605716   6.309880   1.096545
    40  H    7.673533   7.646955   7.170205   7.190735   1.094318
    41  H    7.517334   7.619822   6.738845   6.659547   2.171526
    42  H    6.902421   6.540280   5.791920   6.036996   2.167157
    43  H    3.883079   4.638318   3.979528   3.452286   3.021417
    44  H    6.754774   6.736486   5.540765   5.532892   4.310165
    45  H    5.407592   5.789364   4.428655   4.091767   5.853823
    46  O    2.962534   4.572336   3.849200   2.703039   8.033203
    47  H    3.890376   5.543892   4.806564   3.666005   8.698043
    48  H    2.776205   4.150742   3.607830   2.668009   8.509704
    49  Co   2.757161   4.145625   3.114324   1.935404   6.117891
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506895   0.000000
    18  C    2.659598   1.387994   0.000000
    19  N    2.543664   1.403776   2.210993   0.000000
    20  C    3.694797   2.264270   2.217047   1.366237   0.000000
    21  N    3.768148   2.278135   1.404467   2.210365   1.348660
    22  H   10.200416   9.198822   8.041547   9.573741   8.748991
    23  H    9.739617   8.559865   7.336711   8.769418   7.771078
    24  H    8.720982   7.715194   6.485644   8.189464   7.394976
    25  H    9.483037   8.397951   7.445543   8.479967   7.630117
    26  H    8.432142   7.528620   6.600071   7.867301   7.230270
    27  H    7.295770   6.043889   4.760966   6.280608   5.286240
    28  H    7.623159   6.534330   5.928669   6.328705   5.596295
    29  H    6.108700   4.814002   4.366629   4.222026   3.306602
    30  H    9.014677   8.014897   6.695080   8.540557   7.717051
    31  H    9.607666   8.823278   7.586879   9.522721   8.879136
    32  H    8.004893   7.233870   5.977306   8.016820   7.443863
    33  H    9.139649   8.241758   7.134562   8.679054   7.973580
    34  H    8.145827   7.479234   6.458157   8.154517   7.694957
    35  H    7.013038   5.849165   4.504838   6.249907   5.358284
    36  H    7.031821   6.240245   5.508490   6.531586   6.075588
    37  H    5.559651   4.490360   3.951295   4.352763   3.769802
    38  H    2.197526   2.842537   3.048089   4.205349   4.951816
    39  H    2.194828   2.855192   3.153984   4.164457   4.943326
    40  H    2.172422   3.489212   4.196086   4.698255   5.752784
    41  H    1.099904   2.134605   3.377143   2.783509   4.035720
    42  H    1.100257   2.131834   3.297532   2.857233   4.063731
    43  H    3.104169   2.223745   1.076683   3.267146   3.239131
    44  H    2.815038   2.152356   3.192768   1.014865   2.122052
    45  H    4.665588   3.299297   3.267365   2.166685   1.079175
    46  O    7.597155   6.147348   4.990703   5.944618   4.669220
    47  H    8.231694   6.761920   5.642334   6.473748   5.158394
    48  H    8.087302   6.665515   5.518679   6.471512   5.222681
    49  Co   5.625377   4.172884   3.032023   4.066461   2.890266
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.746960   0.000000
    23  H    6.793978   1.764106   0.000000
    24  H    6.275109   1.771315   1.788974   0.000000
    25  H    6.936182   2.488084   2.556843   3.100662   0.000000
    26  H    6.413339   2.508013   3.109403   2.538161   1.761849
    27  H    4.193628   3.870391   2.693943   2.455738   3.835782
    28  H    5.321171   5.071186   4.680688   4.838518   2.869439
    29  H    3.409859   6.764185   5.866882   5.958453   4.976257
    30  H    6.493560   6.993605   5.985261   5.541848   8.145493
    31  H    7.643863   8.209507   7.443697   6.759127   9.590222
    32  H    6.154609   7.194619   6.504981   5.574636   8.373354
    33  H    6.956398   9.420485   8.284630   7.886171  10.281369
    34  H    6.626896   9.551636   8.644752   7.891818  10.440643
    35  H    4.133652   6.326758   5.162548   4.694179   6.795712
    36  H    5.402290  10.512893   9.333475   8.832646  10.747474
    37  H    3.463238   9.971942   8.716868   8.371253   9.617172
    38  H    4.426347   9.816680   9.484868   8.208326   9.646450
    39  H    4.491540   9.109316   8.986815   7.673135   8.725443
    40  H    5.537588  10.844440  10.665855   9.361272  10.467399
    41  H    4.328924  10.503489  10.122629   9.137657   9.587827
    42  H    4.281892  11.134177  10.582620   9.605122  10.441930
    43  H    2.177900   7.584975   6.996939   5.949989   7.306840
    44  H    3.185489  10.457846   9.662746   9.127280   9.228999
    45  H    2.172500   9.053286   7.948402   7.809178   7.755487
    46  O    3.895598   6.369655   4.787245   5.150342   5.987911
    47  H    4.492201   6.004023   4.339755   5.016976   5.449646
    48  H    4.471803   7.022823   5.406170   5.788587   6.838552
    49  Co   1.931361   6.682694   5.432292   5.243029   6.083521
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.654524   0.000000
    28  H    3.116548   4.213471   0.000000
    29  H    5.067075   4.247702   2.563405   0.000000
    30  H    7.808601   4.678036   8.872384   8.328281   0.000000
    31  H    9.056469   6.205859  10.357057   9.820345   1.766044
    32  H    7.663073   4.919660   8.911669   8.385869   1.787044
    33  H    9.942877   6.548561  10.514703   9.406245   2.555704
    34  H    9.811422   6.701715  10.526277   9.435675   3.104353
    35  H    6.428054   2.975480   6.889151   6.030536   2.402321
    36  H   10.294820   6.948001  10.132709   8.420231   4.822950
    37  H    9.282564   6.126987   8.432803   6.359289   5.923562
    38  H    8.396474   7.094293   8.374719   7.207439   7.921857
    39  H    7.373802   6.826091   7.330056   6.515533   8.602115
    40  H    9.141064   8.388932   8.940282   7.863356   9.647140
    41  H    8.542405   7.796925   7.526621   6.099361   9.928866
    42  H    9.445996   8.050797   8.552871   6.843142   9.372021
    43  H    6.306335   4.474486   6.167085   4.971529   6.062022
    44  H    8.655570   7.224970   6.898146   4.737481   9.511962
    45  H    7.592611   5.591772   5.618988   3.114184   8.140291
    46  O    6.253382   2.816188   5.653949   4.474735   4.596926
    47  H    5.972721   2.837878   5.249890   4.319053   5.205072
    48  H    7.115306   3.573135   6.625343   5.381661   4.235907
    49  Co   5.892708   2.852272   5.082370   3.491726   5.175847
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769015   0.000000
    33  H    2.500602   3.104540   0.000000
    34  H    2.508715   2.541029   1.759125   0.000000
    35  H    3.836265   2.679891   3.651111   3.819903   0.000000
    36  H    5.084230   4.686501   3.104065   2.888967   4.209256
    37  H    6.763647   5.867646   5.063752   4.987016   4.245837
    38  H    8.182636   6.605159   8.059001   6.777457   6.332874
    39  H    9.058385   7.351700   9.177588   8.020703   6.835716
    40  H    9.910267   8.311909   9.821088   8.521620   7.986901
    41  H   10.590334   8.950649  10.163983   9.209715   7.850778
    42  H    9.877671   8.372618   9.196343   8.178102   7.442793
    43  H    6.828380   5.152870   6.661725   5.841892   4.049241
    44  H   10.478035   8.994784   9.536876   9.011945   7.227543
    45  H    9.414618   8.079250   8.348271   8.271164   5.787979
    46  O    6.275166   5.387723   5.540457   6.185292   2.744924
    47  H    6.940241   6.099315   6.345297   7.069040   3.528826
    48  H    5.883948   5.232560   4.888106   5.745472   2.730133
    49  Co   6.607379   5.310300   5.933854   6.030444   2.802255
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566244   0.000000
    38  H    6.333887   5.667909   0.000000
    39  H    7.692952   6.694956   1.781186   0.000000
    40  H    7.965437   7.083653   1.767257   1.769178   0.000000
    41  H    8.066953   6.435151   3.094845   2.531071   2.494587
    42  H    6.814787   5.389707   2.538269   3.089206   2.478596
    43  H    5.368472   4.298846   2.707347   2.907429   4.103022
    44  H    7.218274   4.966519   4.768132   4.689590   4.961147
    45  H    6.466625   4.005911   6.015607   5.994041   6.772842
    46  O    5.521224   4.438981   7.696935   7.891773   9.121203
    47  H    6.483688   5.336048   8.439322   8.477724   9.791019
    48  H    5.032612   4.245759   8.075614   8.456105   9.582045
    49  Co   5.109390   3.544739   5.872189   6.008559   7.204588
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760829   0.000000
    43  H    3.906807   3.778634   0.000000
    44  H    2.775834   2.912989   4.224441   0.000000
    45  H    4.902563   4.945829   4.251181   2.563703   0.000000
    46  O    8.208528   8.045747   5.087926   6.783749   4.584356
    47  H    8.755095   8.740607   5.774571   7.272377   4.954707
    48  H    8.775123   8.435530   5.579764   7.292287   5.116034
    49  Co   6.227751   6.119243   3.271612   4.974390   3.126721
                   46         47         48         49
    46  O    0.000000
    47  H    0.979075   0.000000
    48  H    0.975305   1.633874   0.000000
    49  Co   1.982856   2.640784   2.634478   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.552567    2.176446    1.831406
      2          6           0       -4.930126    0.739447    1.390946
      3          6           0       -3.896705    0.142839    0.473695
      4          6           0       -2.652851    0.629260    0.143523
      5          7           0       -4.034656   -1.025108   -0.295705
      6          6           0       -2.886279   -1.238821   -1.015894
      7          7           0       -2.034595   -0.222214   -0.793551
      8          6           0        2.113624    4.298557    1.891167
      9          6           0        3.268436    3.775645    0.992926
     10          6           0        2.836786    2.587241    0.181599
     11          6           0        1.566839    2.086804    0.002886
     12          7           0        3.657306    1.742337   -0.578383
     13          6           0        2.889081    0.782005   -1.192139
     14          7           0        1.601327    0.976108   -0.864325
     15          6           0        2.153617   -3.916072    2.848404
     16          6           0        2.053337   -4.366241    1.377131
     17          6           0        1.395681   -3.359102    0.469446
     18          6           0        0.980580   -2.046026    0.642793
     19          7           0        1.115464   -3.647639   -0.875474
     20          6           0        0.541177   -2.559179   -1.468817
     21          7           0        0.460201   -1.559222   -0.567478
     22          1           0       -5.336149    2.578010    2.482279
     23          1           0       -4.465358    2.859010    0.974025
     24          1           0       -3.610901    2.186376    2.394551
     25          1           0       -5.914003    0.753740    0.892093
     26          1           0       -5.044947    0.095504    2.276137
     27          1           0       -2.173699    1.517954    0.518834
     28          1           0       -4.854665   -1.623358   -0.316579
     29          1           0       -2.724804   -2.082088   -1.667246
     30          1           0        1.248543    4.612043    1.292719
     31          1           0        2.452658    5.172205    2.456865
     32          1           0        1.792886    3.538315    2.613447
     33          1           0        3.612900    4.577464    0.323057
     34          1           0        4.130963    3.506467    1.618856
     35          1           0        0.653559    2.442758    0.449307
     36          1           0        4.663830    1.832355   -0.674511
     37          1           0        3.279548    0.006408   -1.830058
     38          1           0        2.734671   -2.990708    2.949649
     39          1           0        1.161719   -3.755175    3.287336
     40          1           0        2.657860   -4.687148    3.438924
     41          1           0        1.497388   -5.313663    1.321437
     42          1           0        3.063652   -4.577748    0.996219
     43          1           0        1.025914   -1.441148    1.532350
     44          1           0        1.317978   -4.529419   -1.335258
     45          1           0        0.242795   -2.517439   -2.505083
     46          8           0       -0.727034    1.917085   -1.864183
     47          1           0       -1.630493    2.060199   -2.213280
     48          1           0       -0.081189    2.577751   -2.176630
     49         27           0       -0.167537    0.208075   -1.028740
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2040860      0.1787914      0.1207887
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2202.0280688283 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13260 LenP2D=   52430.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.44D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998267   -0.015239   -0.003976    0.056706 Ang=  -6.75 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX= -1.54D-02 DF= -6.78D-05 DXR=  8.32D-02 DFR=  6.97D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.76D-02 DF= -4.07D-05 DXR=  8.10D-02 DFR=  6.61D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  2 and  3.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.40D-04 Max=8.38D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.87D-05 Max=1.62D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.60D-05 Max=1.04D-03 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.98D-05 Max=1.62D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.71D-05 Max=1.83D-03 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.80D-05 Max=5.84D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.40D-05 Max=5.59D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.04D-05 Max=7.65D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=8.19D-06 Max=6.84D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=6.06D-06 Max=3.82D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.96D-06 Max=4.31D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.07D-06 Max=3.04D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.92D-06 Max=2.11D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.39D-06 Max=8.87D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.67D-06 Max=7.51D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.45D-06 Max=7.24D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.25D-06 Max=5.10D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=8.38D-07 Max=4.11D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=8.48D-07 Max=4.27D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=4.58D-07 Max=2.70D-05 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.31D-07 Max=1.19D-05 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.54D-07 Max=1.02D-05 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.17D-07 Max=7.18D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.56D-08 Max=3.26D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.17D-08 Max=1.64D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.09D-08 Max=9.17D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.97D-08 Max=6.87D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=9.39D-09 Max=1.59D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -5.98D-03 DF= -1.62D-08 DXR=  6.01D-03 DFR=  3.63D-05 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.02D-06 Max=3.86D-04 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=7.88D-06 Max=7.28D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.79D-06 Max=1.52D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.73D-06 Max=9.80D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.02D-06 Max=9.74D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.43D-06 Max=4.44D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.01D-06 Max=6.41D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.93D-07 Max=6.24D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.99D-07 Max=5.81D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.67D-07 Max=2.87D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.84D-07 Max=2.13D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.84D-07 Max=1.65D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.35D-07 Max=1.15D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.01D-07 Max=2.93D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.12D-08 Max=2.22D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.84D-08 Max=3.32D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.14D-08 Max=2.59D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.81D-08 Max=1.88D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.96D-08 Max=1.37D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.00D-08 Max=1.49D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.37D-08 Max=5.74D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.02D-08 Max=2.77D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.21D-09 Max=1.25D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.92D-09 Max=1.22D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.06D-09 Max=7.95D-08 NDo=     1
 LinEq1:  Iter= 25 NonCon=     0 RMS=1.61D-09 Max=4.78D-08 NDo=     1
 Linear equations converged to 5.886D-09 5.886D-08 after    25 iterations.
     Minimum is close to point  2 DX=  1.12D-03 DF= -4.55D-13 DXR=  1.12D-03 DFR=  1.24D-06 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.54016427     a.u. after   22 cycles
            Convg  =    0.8499D-06                   106 Fock formations.
              S**2 =  0.7561                  -V/T =  2.0594
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7561 S= 0.5031
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7561,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13260 LenP2D=   52430.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000324931   -0.003786551   -0.000843519
      3        6          -0.005336360   -0.003842844   -0.002816966
      4        6          -0.000646243    0.004597898   -0.001482527
      5        7           0.003462506    0.001115957    0.002187385
      6        6          -0.005486639   -0.001169537   -0.001003502
      7        7           0.003891177    0.001215878    0.006968732
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000828736    0.001005291    0.002346208
     10        6           0.000260531    0.000629490    0.001230486
     11        6          -0.002132137   -0.002381721   -0.000476460
     12        7           0.000695985   -0.000431509   -0.002526136
     13        6          -0.000543545    0.001510998    0.000580886
     14        7          -0.004112769    0.000021451    0.006996932
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000128594   -0.000047173    0.000083592
     17        6           0.000599839    0.001075944   -0.002207399
     18        6          -0.001175030    0.000787473    0.000942559
     19        7          -0.000313844   -0.001510420    0.000381256
     20        6           0.001389365    0.003252965    0.000398469
     21        7          -0.000328076   -0.003194701   -0.003132890
     22        1           0.000933503    0.000510018    0.000575292
     23        1           0.001908183   -0.000818133    0.000145333
     24        1          -0.000615122   -0.000145177    0.000615891
     25        1           0.001415847    0.002258882    0.000284687
     26        1          -0.001183871    0.000453664    0.000249888
     27        1          -0.000881897    0.000128802   -0.000525456
     28        1           0.000200671    0.000242763    0.000475586
     29        1          -0.000387417   -0.000247926    0.000028307
     30        1          -0.000119599    0.000544733    0.000138289
     31        1           0.000093338   -0.000107251   -0.000180232
     32        1           0.000227217    0.000024900   -0.000212963
     33        1          -0.000112343   -0.000573110    0.000459005
     34        1          -0.000308320   -0.000116027    0.000495647
     35        1          -0.000711080   -0.000045284   -0.000499944
     36        1           0.000088010   -0.000132242   -0.000224294
     37        1          -0.000026866    0.000097035   -0.000312829
     38        1           0.000187950    0.000027070   -0.000138274
     39        1          -0.000016981   -0.000041800    0.000123809
     40        1           0.000023091   -0.000082907   -0.000059728
     41        1          -0.000039237    0.000153960    0.000409865
     42        1           0.000092495   -0.000171628   -0.000153133
     43        1           0.000020963   -0.000036556    0.000467024
     44        1          -0.000237262   -0.000766132    0.000227787
     45        1           0.000215748   -0.000217267    0.000321297
     46        8          -0.000031480   -0.004590778   -0.000151161
     47        1           0.001519569    0.001916250    0.001031148
     48        1          -0.000585572    0.000832815   -0.000006188
     49       27           0.008220845    0.000434963   -0.010031581
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010031581 RMS     0.001959223

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008606630 RMS     0.001276374
 Search for a local minimum.
 Step number  42 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   34   36   38   39   41
                                                     42   40
 DE=  2.84D-03 DEPred=-2.21D-03 R=-1.29D+00
 Trust test=-1.29D+00 RLast= 1.56D+00 DXMaxT set to 2.94D-01
 ITU= -1 -1  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.72177.
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 1 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 2 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 3 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 4 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 5 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 6 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 7 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 8 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry= 9 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.14323172 RMS(Int)=  0.02029805
 Iteration  2 RMS(Cart)=  0.03814931 RMS(Int)=  0.00086582
 Iteration  3 RMS(Cart)=  0.00131584 RMS(Int)=  0.00055945
 New curvilinear step failed, DQL= 7.62D-06 SP=-5.95D-02.
 ITry=10 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.94D-01 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03208587 RMS(Int)=  0.05417765 XScale=  5.03971108
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03208186 RMS(Int)=  0.04098727 XScale=  2.53423259
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03208156 RMS(Int)=  0.02799383 XScale=  1.69532412
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03215839 RMS(Int)=  0.01523963 XScale=  1.27180139
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03287627 RMS(Int)=  0.00400672 XScale=  1.00987716
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00714312 RMS(Int)=  0.00092412 XScale=  0.99748916
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00142862 RMS(Int)=  0.00331410 XScale=  1.00759837
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00146455 RMS(Int)=  0.00260911 XScale=  1.00537902
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00151484 RMS(Int)=  0.00189099 XScale=  1.00326394
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00159562 RMS(Int)=  0.00116890 XScale=  1.00134282
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00177713 RMS(Int)=  0.00058740 XScale=  0.99988230
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00030272 RMS(Int)=  0.00054961 XScale=  1.00041910
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00001151 RMS(Int)=  0.00054873 XScale=  1.00039452
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00001201 RMS(Int)=  0.00054790 XScale=  1.00036580
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00001276 RMS(Int)=  0.00054713 XScale=  1.00033132
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00001404 RMS(Int)=  0.00054640 XScale=  1.00028774
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00001717 RMS(Int)=  0.00054568 XScale=  1.00022455
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000495 RMS(Int)=  0.00054553 XScale=  1.00020202
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000027 RMS(Int)=  0.00054552 XScale=  1.00020140
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00000028 RMS(Int)=  0.00054551 XScale=  1.00020075
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00000030 RMS(Int)=  0.00054551 XScale=  1.00020009
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00000033 RMS(Int)=  0.00054550 XScale=  1.00019938
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00000040 RMS(Int)=  0.00054549 XScale=  1.00019858
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00000008 RMS(Int)=  0.00054549 XScale=  1.00019845
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003311 RMS(Int)=  0.00004591 XScale=  5.04617654
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003318 RMS(Int)=  0.00003491 XScale=  2.52440328
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003329 RMS(Int)=  0.00002416 XScale=  1.68384030
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003345 RMS(Int)=  0.00001419 XScale=  1.26356020
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003382 RMS(Int)=  0.00000847 XScale=  1.01130041
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000179 RMS(Int)=  0.00000844 XScale=  1.01136134
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39515   0.00020  -0.00003   0.00000  -0.00009  -6.39524
    Y1       -5.00424  -0.00022   0.00002   0.00000   0.00001  -5.00424
    Z1        5.81251  -0.00017   0.00000   0.00000   0.00001   5.81251
    X8       -3.86643   0.00012   0.00000   0.00000   0.00002  -3.86641
    Y8        7.95295  -0.00149  -0.00004   0.00000  -0.00005   7.95289
    Z8        5.10348   0.00158   0.00000   0.00000   0.00000   5.10348
   X15        9.87679   0.00043   0.00003   0.00000   0.00008   9.87686
   Y15        0.52821   0.00009   0.00002   0.00000   0.00005   0.52825
   Z15        4.60240  -0.00023   0.00000   0.00000  -0.00001   4.60240
    R1        2.92848  -0.00085  -0.00215   0.00000  -0.00269   2.92579
    R2        2.06913  -0.00032  -0.00079   0.00000  -0.00079   2.06835
    R3        2.07750  -0.00161  -0.00140   0.00000  -0.00140   2.07609
    R4        2.07351  -0.00016   0.00164   0.00000   0.00164   2.07515
    R5        2.84418   0.00032   0.00000   0.00000  -0.00007   2.84411
    R6        2.08476  -0.00260  -0.00421   0.00000  -0.00421   2.08056
    R7        2.07991  -0.00069  -0.00046   0.00000  -0.00046   2.07945
    R8        2.59986   0.00448   0.01046   0.00000   0.01108   2.61094
    R9        2.65579  -0.00126  -0.00321   0.00000  -0.00357   2.65222
   R10        2.66268   0.00121   0.00293   0.00000   0.00320   2.66587
   R11        2.03549   0.00027  -0.00103   0.00000  -0.00103   2.03446
   R12        2.59321  -0.00116  -0.00380   0.00000  -0.00425   2.58896
   R13        1.91856  -0.00022  -0.00053   0.00000  -0.00053   1.91804
   R14        2.54117  -0.00013  -0.00140   0.00000  -0.00136   2.53981
   R15        2.03656  -0.00020  -0.00032   0.00000  -0.00032   2.03624
   R16        3.64789   0.00108   0.01827   0.00000   0.01855   3.66644
   R17        2.93599  -0.00225  -0.01024   0.00000  -0.01060   2.92539
   R18        2.07421  -0.00028   0.00002   0.00000   0.00002   2.07423
   R19        2.06856  -0.00022  -0.00064   0.00000  -0.00064   2.06791
   R20        2.07227  -0.00001   0.00144   0.00000   0.00144   2.07371
   R21        2.83892   0.00215   0.00371   0.00000   0.00400   2.84292
   R22        2.07895  -0.00053  -0.00007   0.00000  -0.00007   2.07888
   R23        2.07715  -0.00006   0.00123   0.00000   0.00123   2.07838
   R24        2.60147   0.00409   0.00874   0.00000   0.00966   2.61114
   R25        2.64878   0.00129   0.00366   0.00000   0.00334   2.65212
   R26        2.66370   0.00189   0.00105   0.00000   0.00168   2.66538
   R27        2.03536   0.00018   0.00122   0.00000   0.00122   2.03658
   R28        2.59733  -0.00212  -0.00619   0.00000  -0.00671   2.59061
   R29        1.91827  -0.00004  -0.00008   0.00000  -0.00008   1.91818
   R30        2.53776   0.00044   0.00030   0.00000   0.00028   2.53804
   R31        2.03614   0.00020   0.00043   0.00000   0.00043   2.03656
   R32        3.65738   0.00114   0.01473   0.00000   0.01531   3.67269
   R33        2.91371   0.00012   0.00085   0.00000   0.00088   2.91458
   R34        2.07369  -0.00008  -0.00028   0.00000  -0.00028   2.07341
   R35        2.07217   0.00010   0.00071   0.00000   0.00071   2.07288
   R36        2.06796  -0.00001  -0.00010   0.00000  -0.00010   2.06786
   R37        2.84762   0.00015  -0.00076   0.00000  -0.00125   2.84637
   R38        2.07852  -0.00020  -0.00008   0.00000  -0.00008   2.07844
   R39        2.07918   0.00000  -0.00048   0.00000  -0.00048   2.07871
   R40        2.62293   0.00074   0.00148   0.00000   0.00079   2.62372
   R41        2.65275  -0.00053  -0.00156   0.00000  -0.00142   2.65133
   R42        2.65406   0.00012   0.00152   0.00000   0.00092   2.65498
   R43        2.03464   0.00040   0.00118   0.00000   0.00118   2.03581
   R44        2.58181  -0.00055  -0.00064   0.00000  -0.00037   2.58145
   R45        1.91782  -0.00012  -0.00018   0.00000  -0.00018   1.91764
   R46        2.54860  -0.00031  -0.00163   0.00000  -0.00160   2.54700
   R47        2.03935  -0.00031  -0.00051   0.00000  -0.00051   2.03883
   R48        3.64974   0.00011  -0.00916   0.00000  -0.00968   3.64006
   R49        1.85018  -0.00261  -0.00264   0.00000  -0.00264   1.84754
   R50        1.84306   0.00094   0.00258   0.00000   0.00258   1.84564
   R51        3.74705  -0.00138  -0.02323   0.00000  -0.02323   3.72383
    A1        1.91206   0.00027   0.00264   0.00000   0.00264   1.91470
    A2        1.95345  -0.00176  -0.00722   0.00000  -0.00722   1.94623
    A3        1.94266   0.00103   0.00213   0.00000   0.00213   1.94480
    A4        1.86781   0.00106   0.00341   0.00000   0.00341   1.87122
    A5        1.88153  -0.00090  -0.00193   0.00000  -0.00193   1.87961
    A6        1.90346   0.00031   0.00118   0.00000   0.00118   1.90464
    A7        1.95358   0.00008   0.00042   0.00000   0.00070   1.95428
    A8        1.91112   0.00096  -0.00057   0.00000  -0.00057   1.91055
    A9        1.91702  -0.00155  -0.00408   0.00000  -0.00423   1.91279
   A10        1.91975  -0.00065  -0.00369   0.00000  -0.00377   1.91597
   A11        1.90695   0.00096   0.00348   0.00000   0.00340   1.91034
   A12        1.85273   0.00020   0.00463   0.00000   0.00467   1.85739
   A13        2.24835   0.00239   0.01607   0.00000   0.01717   2.26552
   A14        2.20890  -0.00172  -0.01607   0.00000  -0.01669   2.19221
   A15        1.82470  -0.00062   0.00037   0.00000   0.00066   1.82536
   A16        1.92054  -0.00072  -0.00463   0.00000  -0.00503   1.91551
   A17        2.22719   0.00041   0.00008   0.00000   0.00033   2.22752
   A18        2.13544   0.00031   0.00401   0.00000   0.00427   2.13971
   A19        1.91198   0.00071   0.00155   0.00000   0.00155   1.91353
   A20        2.18982  -0.00057  -0.00303   0.00000  -0.00303   2.18679
   A21        2.18138  -0.00014   0.00148   0.00000   0.00148   2.18287
   A22        1.90234   0.00148   0.00280   0.00000   0.00324   1.90558
   A23        2.17055  -0.00102   0.00004   0.00000  -0.00007   2.17048
   A24        2.21003  -0.00044  -0.00284   0.00000  -0.00295   2.20708
   A25        1.86388  -0.00075   0.00078   0.00000   0.00078   1.86466
   A26        1.95058  -0.00140   0.03902   0.00000   0.04069   1.99127
   A27        2.43556   0.00259  -0.02896   0.00000  -0.03029   2.40527
   A28        1.94628   0.00010  -0.00044   0.00000  -0.00044   1.94584
   A29        1.91473  -0.00007  -0.00045   0.00000  -0.00045   1.91428
   A30        1.94428  -0.00037   0.00180   0.00000   0.00181   1.94609
   A31        1.87331  -0.00013   0.00057   0.00000   0.00057   1.87389
   A32        1.90350   0.00027   0.00100   0.00000   0.00100   1.90449
   A33        1.87918   0.00022  -0.00261   0.00000  -0.00261   1.87657
   A34        1.94433   0.00171   0.00751   0.00000   0.00843   1.95276
   A35        1.91714  -0.00129  -0.00284   0.00000  -0.00305   1.91408
   A36        1.91394  -0.00041  -0.00251   0.00000  -0.00281   1.91113
   A37        1.91525  -0.00023   0.00052   0.00000   0.00024   1.91548
   A38        1.91695  -0.00030  -0.00573   0.00000  -0.00602   1.91093
   A39        1.85409   0.00044   0.00276   0.00000   0.00288   1.85698
   A40        2.24303   0.00303   0.01830   0.00000   0.01969   2.26272
   A41        2.21612  -0.00260  -0.01974   0.00000  -0.02111   2.19501
   A42        1.82400  -0.00043   0.00138   0.00000   0.00142   1.82542
   A43        1.92169  -0.00138  -0.00719   0.00000  -0.00751   1.91418
   A44        2.22468   0.00077   0.00416   0.00000   0.00433   2.22901
   A45        2.13667   0.00060   0.00272   0.00000   0.00290   2.13958
   A46        1.91356   0.00054   0.00064   0.00000   0.00080   1.91436
   A47        2.18748  -0.00002  -0.00126   0.00000  -0.00134   2.18613
   A48        2.18204  -0.00051   0.00068   0.00000   0.00061   2.18264
   A49        1.90284   0.00124   0.00012   0.00000   0.00056   1.90340
   A50        2.17095  -0.00069   0.00237   0.00000   0.00215   2.17311
   A51        2.20939  -0.00055  -0.00251   0.00000  -0.00273   2.20666
   A52        1.86245   0.00005   0.00516   0.00000   0.00497   1.86742
   A53        1.92047   0.00355   0.04551   0.00000   0.04783   1.96830
   A54        2.49528  -0.00360  -0.05020   0.00000  -0.05233   2.44294
   A55        1.94839  -0.00016  -0.00122   0.00000  -0.00122   1.94717
   A56        1.94547   0.00019   0.00149   0.00000   0.00149   1.94696
   A57        1.91682  -0.00014  -0.00100   0.00000  -0.00100   1.91582
   A58        1.89474   0.00007   0.00218   0.00000   0.00218   1.89692
   A59        1.87592   0.00007   0.00035   0.00000   0.00035   1.87627
   A60        1.87989  -0.00003  -0.00184   0.00000  -0.00184   1.87805
   A61        1.99109  -0.00039  -0.00834   0.00000  -0.00944   1.98164
   A62        1.90994  -0.00015  -0.00093   0.00000  -0.00070   1.90924
   A63        1.90367   0.00021   0.00221   0.00000   0.00260   1.90627
   A64        1.90139   0.00026   0.00231   0.00000   0.00267   1.90405
   A65        1.89726   0.00014   0.00481   0.00000   0.00514   1.90241
   A66        1.85565  -0.00005   0.00052   0.00000   0.00038   1.85603
   A67        2.32894  -0.00093  -0.01252   0.00000  -0.01364   2.31530
   A68        2.12568   0.00069   0.01160   0.00000   0.01267   2.13835
   A69        1.82803   0.00025   0.00131   0.00000   0.00144   1.82947
   A70        1.90825  -0.00039  -0.00214   0.00000  -0.00199   1.90627
   A71        2.24218   0.00002  -0.00110   0.00000  -0.00118   2.24100
   A72        2.13275   0.00037   0.00325   0.00000   0.00317   2.13592
   A73        1.91371  -0.00027  -0.00044   0.00000  -0.00063   1.91308
   A74        2.18073   0.00025   0.00290   0.00000   0.00300   2.18373
   A75        2.18871   0.00002  -0.00244   0.00000  -0.00234   2.18637
   A76        1.90254   0.00068   0.00090   0.00000   0.00065   1.90319
   A77        2.17009  -0.00047  -0.00065   0.00000  -0.00047   2.16962
   A78        2.20989  -0.00016   0.00024   0.00000   0.00043   2.21032
   A79        1.87200  -0.00025   0.00054   0.00000   0.00075   1.87275
   A80        2.26973  -0.00213  -0.03725   0.00000  -0.03848   2.23125
   A81        2.13929   0.00237   0.03819   0.00000   0.03949   2.17878
   A82        1.97993  -0.00011   0.00006   0.00000   0.00006   1.97999
   A83        2.13719  -0.00011  -0.00557   0.00000  -0.00557   2.13161
   A84        2.13172   0.00032   0.00521   0.00000   0.00521   2.13693
   A85        2.86531  -0.00861  -0.11146   0.00000  -0.10932   2.75599
   A86        1.65218   0.00298  -0.00094   0.00000   0.00040   1.65259
   A87        1.54133  -0.00235   0.01788   0.00000   0.01573   1.55706
   A88        1.61659   0.00132   0.00605   0.00000   0.00846   1.62505
   A89        1.52243  -0.00046   0.00769   0.00000   0.00450   1.52693
   A90        2.94642   0.00005  -0.01937   0.00000  -0.01861   2.92781
    D1        3.12565   0.00013   0.03664   0.00000   0.03668  -3.12086
    D2        0.99201   0.00023   0.04144   0.00000   0.04140   1.03341
    D3       -1.03605   0.00033   0.03851   0.00000   0.03851  -0.99754
    D4        1.05678  -0.00027   0.03519   0.00000   0.03523   1.09200
    D5       -1.07686  -0.00017   0.03999   0.00000   0.03995  -1.03691
    D6       -3.10492  -0.00008   0.03706   0.00000   0.03706  -3.06786
    D7       -1.07833  -0.00016   0.03729   0.00000   0.03732  -1.04100
    D8        3.07122  -0.00006   0.04209   0.00000   0.04205   3.11327
    D9        1.04316   0.00003   0.03916   0.00000   0.03916   1.08232
   D10        0.15503  -0.00080  -0.25521   0.00000  -0.25526  -0.10023
   D11       -2.92479  -0.00187  -0.33371   0.00000  -0.33394   3.02445
   D12        2.28373   0.00002  -0.25823   0.00000  -0.25815   2.02557
   D13       -0.79610  -0.00105  -0.33672   0.00000  -0.33683  -1.13293
   D14       -1.97224   0.00045  -0.25274   0.00000  -0.25272  -2.22496
   D15        1.23112  -0.00062  -0.33123   0.00000  -0.33140   0.89972
   D16       -3.10044  -0.00074  -0.06851   0.00000  -0.06847   3.11428
   D17        0.04697  -0.00095  -0.04276   0.00000  -0.04238   0.00460
   D18       -0.01009   0.00009  -0.00292   0.00000  -0.00301  -0.01311
   D19        3.13732  -0.00012   0.02283   0.00000   0.02308  -3.12279
   D20        3.12865  -0.00015   0.04224   0.00000   0.04279  -3.11175
   D21       -0.01594   0.00060   0.04568   0.00000   0.04604   0.03010
   D22        0.03676  -0.00111  -0.02043   0.00000  -0.02035   0.01642
   D23       -3.10783  -0.00037  -0.01700   0.00000  -0.01709  -3.12491
   D24       -0.02023   0.00100   0.02538   0.00000   0.02545   0.00522
   D25       -2.94355  -0.00083  -0.01105   0.00000  -0.00986  -2.95341
   D26        3.11591   0.00119   0.00113   0.00000   0.00091   3.11682
   D27        0.19259  -0.00063  -0.03530   0.00000  -0.03441   0.15818
   D28       -0.05114   0.00171   0.03734   0.00000   0.03726  -0.01388
   D29        3.11357   0.00073   0.00393   0.00000   0.00394   3.11751
   D30        3.09343   0.00098   0.03393   0.00000   0.03402   3.12745
   D31       -0.02505  -0.00001   0.00051   0.00000   0.00070  -0.02435
   D32        0.04318  -0.00165  -0.03789   0.00000  -0.03786   0.00532
   D33        2.86961  -0.00014   0.02708   0.00000   0.02738   2.89699
   D34       -3.12219  -0.00065  -0.00357   0.00000  -0.00361  -3.12580
   D35       -0.29576   0.00086   0.06140   0.00000   0.06164  -0.23412
   D36        0.10556   0.00058   0.36068   0.00000   0.36093   0.46649
   D37        2.14992   0.00163   0.24242   0.00000   0.24132   2.39124
   D38       -1.18012   0.00183   0.22755   0.00000   0.22684  -0.95329
   D39       -2.71081  -0.00110   0.29751   0.00000   0.29802  -2.41280
   D40       -0.66646  -0.00004   0.17926   0.00000   0.17840  -0.48805
   D41        2.28669   0.00016   0.16439   0.00000   0.16392   2.45061
   D42       -1.05291  -0.00005  -0.02352   0.00000  -0.02354  -1.07645
   D43        1.07299  -0.00008  -0.01978   0.00000  -0.01970   1.05329
   D44        3.10441  -0.00053  -0.01953   0.00000  -0.01959   3.08482
   D45       -3.12589   0.00010  -0.02367   0.00000  -0.02368   3.13361
   D46       -0.99999   0.00007  -0.01993   0.00000  -0.01985  -1.01983
   D47        1.03143  -0.00038  -0.01967   0.00000  -0.01974   1.01169
   D48        1.07828   0.00011  -0.02126   0.00000  -0.02128   1.05700
   D49       -3.07901   0.00007  -0.01752   0.00000  -0.01744  -3.09644
   D50       -1.04759  -0.00037  -0.01727   0.00000  -0.01733  -1.06492
   D51        0.18891  -0.00077  -0.15525   0.00000  -0.15519   0.03372
   D52       -2.96293  -0.00090  -0.13435   0.00000  -0.13428  -3.09721
   D53       -1.93809  -0.00012  -0.15706   0.00000  -0.15713  -2.09522
   D54        1.19326  -0.00025  -0.13616   0.00000  -0.13622   1.05704
   D55        2.31303  -0.00035  -0.15738   0.00000  -0.15728   2.15575
   D56       -0.83881  -0.00048  -0.13648   0.00000  -0.13637  -0.97517
   D57        3.11541   0.00091   0.03732   0.00000   0.03718  -3.13060
   D58       -0.04423   0.00012   0.02451   0.00000   0.02438  -0.01986
   D59       -0.01773   0.00104   0.01984   0.00000   0.01978   0.00205
   D60        3.10581   0.00025   0.00703   0.00000   0.00698   3.11279
   D61       -3.12543  -0.00048  -0.02540   0.00000  -0.02544   3.13232
   D62        0.00060  -0.00023  -0.02032   0.00000  -0.02039  -0.01978
   D63        0.00789  -0.00056  -0.00873   0.00000  -0.00868  -0.00079
   D64        3.13392  -0.00032  -0.00365   0.00000  -0.00362   3.13030
   D65        0.02141  -0.00114  -0.02409   0.00000  -0.02402  -0.00261
   D66        3.08141  -0.00139  -0.02332   0.00000  -0.02358   3.05783
   D67       -3.10321  -0.00040  -0.01210   0.00000  -0.01202  -3.11524
   D68       -0.04321  -0.00065  -0.01132   0.00000  -0.01159  -0.05480
   D69        0.00523  -0.00011  -0.00606   0.00000  -0.00605  -0.00082
   D70       -3.13590   0.00017  -0.00067   0.00000  -0.00077  -3.13667
   D71       -3.12086  -0.00036  -0.01111   0.00000  -0.01107  -3.13193
   D72        0.02119  -0.00008  -0.00572   0.00000  -0.00579   0.01541
   D73       -0.01590   0.00072   0.01804   0.00000   0.01796   0.00206
   D74       -3.03001   0.00034   0.00723   0.00000   0.00695  -3.02306
   D75        3.12522   0.00043   0.01253   0.00000   0.01254   3.13777
   D76        0.11111   0.00006   0.00172   0.00000   0.00154   0.11264
   D77       -0.16990   0.00068  -0.13904   0.00000  -0.13981  -0.30971
   D78       -2.21866  -0.00071  -0.02150   0.00000  -0.02084  -2.23950
   D79        1.11831  -0.00075  -0.00254   0.00000  -0.00242   1.11589
   D80        2.84172   0.00090  -0.12995   0.00000  -0.13066   2.71106
   D81        0.79296  -0.00050  -0.01241   0.00000  -0.01169   0.78127
   D82       -2.15326  -0.00053   0.00654   0.00000   0.00673  -2.14653
   D83       -1.04306  -0.00016  -0.02212   0.00000  -0.02215  -1.06521
   D84        3.10520  -0.00012  -0.01864   0.00000  -0.01853   3.08667
   D85        1.08185  -0.00009  -0.01999   0.00000  -0.02006   1.06179
   D86        1.07920  -0.00005  -0.01912   0.00000  -0.01916   1.06004
   D87       -1.05573  -0.00001  -0.01564   0.00000  -0.01553  -1.07126
   D88       -3.07908   0.00002  -0.01699   0.00000  -0.01706  -3.09614
   D89       -3.12197  -0.00005  -0.02113   0.00000  -0.02116   3.14005
   D90        1.02629  -0.00001  -0.01765   0.00000  -0.01754   1.00875
   D91       -0.99707   0.00002  -0.01900   0.00000  -0.01907  -1.01613
   D92        0.13960  -0.00032  -0.09216   0.00000  -0.09209   0.04751
   D93       -3.04319   0.00023  -0.06612   0.00000  -0.06590  -3.10909
   D94        2.27920  -0.00059  -0.09738   0.00000  -0.09751   2.18169
   D95       -0.90359  -0.00003  -0.07134   0.00000  -0.07132  -0.97491
   D96       -1.98883  -0.00043  -0.09288   0.00000  -0.09280  -2.08164
   D97        1.11156   0.00012  -0.06684   0.00000  -0.06661   1.04494
   D98        3.10829   0.00048   0.02211   0.00000   0.02248   3.13078
   D99       -0.02928  -0.00008   0.01785   0.00000   0.01785  -0.01142
   D100       0.00291  -0.00002  -0.00081   0.00000  -0.00063   0.00228
   D101      -3.13466  -0.00058  -0.00506   0.00000  -0.00526  -3.13992
   D102      -3.12532   0.00031  -0.01081   0.00000  -0.01095  -3.13627
   D103       0.00755   0.00009  -0.00649   0.00000  -0.00656   0.00099
   D104      -0.01466   0.00070   0.00869   0.00000   0.00856  -0.00610
   D105       3.11822   0.00048   0.01301   0.00000   0.01295   3.13117
   D106       0.00984  -0.00066  -0.00735   0.00000  -0.00750   0.00234
   D107      -3.06109  -0.00077  -0.04754   0.00000  -0.04828  -3.10937
   D108      -3.13548  -0.00015  -0.00340   0.00000  -0.00321  -3.13869
   D109       0.07678  -0.00026  -0.04359   0.00000  -0.04399   0.03278
   D110       0.02145  -0.00113  -0.01367   0.00000  -0.01363   0.00782
   D111       3.12594   0.00000   0.01215   0.00000   0.01215   3.13809
   D112      -3.11137  -0.00092  -0.01803   0.00000  -0.01807  -3.12944
   D113      -0.00689   0.00022   0.00779   0.00000   0.00771   0.00082
   D114      -0.01902   0.00108   0.01277   0.00000   0.01284  -0.00618
   D115       3.05839   0.00097   0.04849   0.00000   0.04827   3.10666
   D116      -3.12243  -0.00007  -0.01379   0.00000  -0.01368  -3.13611
   D117      -0.04502  -0.00019   0.02193   0.00000   0.02175  -0.02327
   D118      -1.73378   0.00344   0.11598   0.00000   0.11496  -1.61882
   D119       1.16234  -0.00404  -0.00247   0.00000  -0.00068   1.16166
   D120       2.71538   0.00027   0.06001   0.00000   0.06023   2.77562
   D121       1.48791   0.00345   0.07086   0.00000   0.06963   1.55754
   D122      -1.89916  -0.00404  -0.04759   0.00000  -0.04601  -1.94517
   D123      -0.34611   0.00027   0.01489   0.00000   0.01490  -0.33121
   D124      -0.31997  -0.00369  -0.12444   0.00000  -0.12355  -0.44352
   D125       3.08680   0.00446  -0.00641   0.00000  -0.00735   3.07945
   D126       1.52453  -0.00003  -0.06961   0.00000  -0.06957   1.45496
   D127       3.11858  -0.00411  -0.12318   0.00000  -0.12228   2.99630
   D128       0.24216   0.00404  -0.00514   0.00000  -0.00608   0.23608
   D129      -1.32011  -0.00044  -0.06834   0.00000  -0.06830  -1.38841
         Item               Value     Threshold  Converged?
 Maximum Force            0.008575     0.000015     NO 
 RMS     Force            0.001290     0.000010     NO 
 Maximum Displacement     0.819296     0.000060     NO 
 RMS     Displacement     0.160106     0.000040     NO 
 Predicted change in Energy=-6.010733D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384216   -2.648128    3.075850
      2          6           0       -2.492558   -3.723820    2.408805
      3          6           0       -1.571162   -3.130773    1.377079
      4          6           0       -1.498655   -1.838141    0.894588
      5          7           0       -0.554145   -3.819180    0.697690
      6          6           0        0.106370   -2.957454   -0.137831
      7          7           0       -0.450217   -1.737720   -0.043934
      8          6           0       -2.046017    4.208490    2.700645
      9          6           0       -1.048906    4.882773    1.727211
     10          6           0       -0.442428    3.892528    0.770739
     11          6           0       -0.679650    2.537967    0.636084
     12          7           0        0.531318    4.178940   -0.198502
     13          6           0        0.856551    3.034010   -0.878729
     14          7           0        0.133624    2.013125   -0.389841
     15          6           0        5.226610    0.279540    2.435483
     16          6           0        5.366940   -0.145317    0.959478
     17          6           0        4.052237   -0.224702    0.228731
     18          6           0        2.746431    0.055272    0.608436
     19          7           0        3.957390   -0.629465   -1.111288
     20          6           0        2.650591   -0.599000   -1.508048
     21          7           0        1.888159   -0.179434   -0.478843
     22          1           0       -4.022592   -3.115236    3.832330
     23          1           0       -4.046736   -2.164343    2.345106
     24          1           0       -2.779774   -1.880459    3.577056
     25          1           0       -3.129847   -4.490837    1.942208
     26          1           0       -1.898062   -4.239229    3.178094
     27          1           0       -2.103787   -0.994896    1.180593
     28          1           0       -0.339210   -4.805103    0.806996
     29          1           0        0.944497   -3.232887   -0.756503
     30          1           0       -2.889189    3.755991    2.162952
     31          1           0       -2.458306    4.957734    3.383380
     32          1           0       -1.554963    3.440047    3.311022
     33          1           0       -1.560780    5.677500    1.164533
     34          1           0       -0.250274    5.374266    2.301881
     35          1           0       -1.348059    1.924705    1.217982
     36          1           0        0.928472    5.095874   -0.376955
     37          1           0        1.583578    2.981054   -1.672499
     38          1           0        4.780838    1.277908    2.527127
     39          1           0        4.614582   -0.432059    3.003188
     40          1           0        6.214027    0.315589    2.905716
     41          1           0        5.867378   -1.123326    0.906981
     42          1           0        6.023792    0.566839    0.438530
     43          1           0        2.386387    0.398447    1.564043
     44          1           0        4.741272   -0.899445   -1.696437
     45          1           0        2.308971   -0.862481   -2.496941
     46          8           0       -1.905233    0.361573   -1.053074
     47          1           0       -2.489101   -0.377998   -1.313810
     48          1           0       -2.259746    1.239562   -1.292538
     49         27           0       -0.018526    0.082838   -0.557323
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548262   0.000000
     3  C    2.530995   1.505037   0.000000
     4  C    2.994883   2.614667   1.381649   0.000000
     5  N    3.877668   2.587364   1.403494   2.203493   0.000000
     6  C    4.754747   3.718481   2.266960   2.212432   1.370018
     7  N    4.378384   3.759213   2.283942   1.410719   2.212077
     8  C    6.996054   7.950227   7.472757   6.334288   8.407200
     9  C    7.999185   8.753408   8.038176   6.787210   8.776599
    10  C    7.533116   8.055747   7.139219   5.828510   7.712864
    11  C    6.337406   6.755676   5.786059   4.459587   6.358685
    12  N    8.524180   8.854123   7.767547   6.443671   8.121042
    13  C    8.118466   8.227556   6.999072   5.694690   7.172264
    14  N    6.790691   6.902303   5.699823   4.375653   5.972565
    15  C    9.117435   8.695583   7.678551   7.217210   7.296339
    16  C    9.344828   8.756594   7.564693   7.071510   6.973166
    17  C    8.323455   7.735043   6.433239   5.818844   5.861651
    18  C    7.140121   6.705958   5.420637   4.657000   5.090496
    19  N    8.689436   7.972949   6.558460   5.937411   5.813831
    20  C    7.850474   7.180406   5.705877   4.952208   5.050265
    21  N    6.821160   6.331814   4.911390   4.013493   4.538373
    22  H    1.094521   2.176649   3.469583   4.078181   4.727751
    23  H    1.098621   2.202611   2.828345   2.950108   4.201269
    24  H    1.098122   2.201201   2.804270   2.972995   4.123447
    25  H    2.178400   1.100984   2.144445   3.285589   2.938399
    26  H    2.179612   1.100398   2.139905   3.337537   2.852185
    27  H    2.822176   3.017727   2.210039   1.076591   3.257479
    28  H    4.367185   2.893420   2.155477   3.186667   1.014982
    29  H    5.810906   4.698249   3.300173   3.261963   2.168950
    30  H    6.487772   7.494354   7.055659   5.902258   8.061181
    31  H    7.668182   8.736152   8.380705   7.300612   9.374059
    32  H    6.361395   7.281076   6.849531   5.805307   7.779943
    33  H    8.734651   9.528968   8.810843   7.520744   9.561286
    34  H    8.647510   9.370936   8.656541   7.453707   9.337303
    35  H    5.339327   5.885047   5.062899   3.779719   5.821789
    36  H    9.512660   9.861588   8.775109   7.455758   9.101166
    37  H    8.883326   8.844618   7.523746   6.270146   7.512047
    38  H    9.076506   8.828000   7.817095   7.197706   7.601920
    39  H    8.300422   7.854962   6.941953   6.617773   6.595730
    40  H   10.046832   9.610847   8.650047   8.256431   8.232852
    41  H    9.623980   8.882937   7.718983   7.400645   6.967596
    42  H   10.286014   9.737554   8.499208   7.910697   7.910347
    43  H    6.698286   6.442889   5.305897   4.532554   5.213989
    44  H    9.584162   8.783986   7.366963   6.821381   6.503702
    45  H    8.164369   7.436955   5.933685   5.191570   5.210103
    46  O    5.319183   5.387021   4.267755   2.966047   4.729620
    47  H    5.022334   5.005237   3.957432   2.826663   4.430793
    48  H    5.954946   6.195910   5.167285   3.851627   5.697451
    49  Co   5.655616   5.423043   4.059543   2.826479   4.133726
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344007   0.000000
     8  C    8.002529   6.740676   0.000000
     9  C    8.141389   6.879413   1.548051   0.000000
    10  C    6.931734   5.688889   2.529005   1.504407   0.000000
    11  C    5.605036   4.335501   2.986640   2.612475   1.381753
    12  N    7.149292   5.999514   3.879251   2.588603   1.403439
    13  C    6.083530   5.017363   4.755652   3.720164   2.268291
    14  N    4.977038   3.811740   4.372821   3.757016   2.282748
    15  C    6.581560   6.514845   8.270312   7.814954   6.925536
    16  C    6.065129   6.114073   8.771501   8.187441   7.077328
    17  C    4.813747   4.757695   7.934246   7.372476   6.119425
    18  C    4.074721   3.722763   6.677883   6.241876   4.991964
    19  N    4.604074   4.668455   8.601020   7.968993   6.583984
    20  C    3.729994   3.613215   7.929892   7.362270   5.910454
    21  N    3.317899   2.843484   6.696325   6.254516   4.855303
    22  H    5.730219   5.448379   7.669715   8.788771   8.443914
    23  H    4.903295   4.338718   6.688968   7.683139   7.221867
    24  H    4.825986   4.307991   6.195304   7.222128   6.831250
    25  H    4.141368   4.324908   8.799330   9.604224   8.881181
    26  H    4.081183   4.328425   8.462494   9.275616   8.604633
    27  H    3.236460   2.187590   5.421173   5.996545   5.178321
    28  H    2.122509   3.185159   9.367175   9.757326   8.698319
    29  H    1.077532   2.165295   8.733220   8.718167   7.418057
    30  H    7.703072   6.403108   1.097637   2.201397   2.818428
    31  H    9.034749   7.785115   1.094292   2.175987   3.467610
    32  H    7.455376   6.267812   1.097360   2.201365   2.809895
    33  H    8.890330   7.594684   2.180157   1.100096   2.142874
    34  H    8.688898   7.491540   2.177783   1.099829   2.139361
    35  H    5.271534   3.976420   2.810891   3.016450   2.211905
    36  H    8.098711   6.979234   4.371116   2.895333   2.155136
    37  H    6.308980   5.390304   5.814203   4.701546   3.302257
    38  H    6.847696   6.562645   7.431310   6.900785   6.099478
    39  H    6.047114   6.053254   8.123411   7.870873   7.018491
    40  H    7.568319   7.571569   9.133733   8.660153   7.852453
    41  H    6.135541   6.418234   9.709136   9.196792   8.061699
    42  H    6.911491   6.888872   9.137867   8.385168   7.278913
    43  H    4.399650   3.898092   5.954368   5.651287   4.565099
    44  H    5.305371   5.512261   9.565178   8.870263   7.478015
    45  H    3.847826   3.794260   8.467324   7.882053   6.392030
    46  O    3.987500   2.746355   5.376710   5.376294   4.234825
    47  H    3.843565   2.760159   6.111305   6.244812   5.174129
    48  H    4.954472   3.701029   4.980535   4.884466   3.820731
    49  Co   3.071636   1.940195   5.634367   5.414809   4.056745
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203582   0.000000
    13  C    2.213737   1.370894   0.000000
    14  N    1.410459   2.210323   1.343072   0.000000
    15  C    6.574362   6.647478   6.137468   6.076700   0.000000
    16  C    6.623130   6.589640   5.816419   5.819547   1.542332
    17  C    5.494455   5.654331   4.696602   4.554781   2.550131
    18  C    4.231144   4.750001   3.828339   3.414163   3.088638
    19  N    5.881163   5.974270   4.805240   4.703718   3.875151
    20  C    5.052561   5.388408   4.100412   3.795881   4.791570
    21  N    3.901407   4.573295   3.398579   2.809560   4.455245
    22  H    7.304105   9.496879   9.154963   7.835875   9.951052
    23  H    6.030734   8.225921   7.839529   6.512034   9.590395
    24  H    5.708093   7.869847   7.564977   6.275679   8.370841
    25  H    7.557349   9.651519   8.970640   7.641349   9.634843
    26  H    7.340077   9.389828   8.771870   7.479962   8.469457
    27  H    3.847827   5.967768   5.407077   4.064536   7.545440
    28  H    7.352944   9.081953   8.106984   6.938603   7.712581
    29  H    6.154666   7.444277   6.268705   5.320958   6.392371
    30  H    2.949062   4.177944   4.878898   4.323393   8.833243
    31  H    4.070199   4.730142   5.731890   5.442978   9.046653
    32  H    2.955539   4.149131   4.851214   4.310895   7.532934
    33  H    3.303379   2.912116   4.123887   4.326051   8.764813
    34  H    3.317203   2.879515   4.100992   4.323194   7.481333
    35  H    1.077713   3.258844   3.238373   2.188218   6.885866
    36  H    3.186722   1.015059   2.123261   3.183598   7.041369
    37  H    3.263141   2.171370   1.077703   2.164363   6.119263
    38  H    5.914450   5.822667   5.484867   5.535869   1.097201
    39  H    6.515606   6.941553   6.419166   6.129482   1.096923
    40  H    7.590322   7.540214   7.100309   7.121350   1.094263
    41  H    7.506133   7.603265   6.751339   6.662958   2.171390
    42  H    6.990030   6.604570   5.875583   6.121440   2.169300
    43  H    3.852173   4.565081   3.905601   3.391134   2.973283
    44  H    6.829557   6.764430   5.588539   5.605415   4.324155
    45  H    5.505521   5.818832   4.462149   4.176257   5.843427
    46  O    3.015295   4.608619   3.847046   2.706370   7.939770
    47  H    3.947030   5.579653   4.798383   3.667407   8.603589
    48  H    2.811075   4.198440   3.619750   2.672354   8.418153
    49  Co   2.808730   4.148389   3.094911   1.943504   6.042105
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506233   0.000000
    18  C    2.651515   1.388412   0.000000
    19  N    2.551333   1.403026   2.211953   0.000000
    20  C    3.697711   2.262988   2.217377   1.366042   0.000000
    21  N    3.764551   2.277266   1.404953   2.210030   1.347814
    22  H   10.258509   9.302902   8.140350   9.710743   8.909683
    23  H    9.726959   8.592707   7.354580   8.852601   7.883609
    24  H    8.731059   7.786475   6.564961   8.302707   7.549125
    25  H    9.593992   8.527499   7.548291   8.629193   7.775869
    26  H    8.629173   7.760234   6.827679   8.106511   7.476727
    27  H    7.522130   6.276613   4.995481   6.490310   5.476279
    28  H    7.368649   6.371755   5.760542   6.290988   5.655938
    29  H    5.660006   4.435979   3.990239   3.997649   3.226908
    30  H    9.210441   8.232285   6.918964   8.765188   7.945524
    31  H    9.651471   8.899248   7.669663   9.621849   8.994675
    32  H    8.142317   7.373709   6.104315   8.154985   7.564656
    33  H    9.052101   8.198638   7.104277   8.683741   8.017031
    34  H    7.988800   7.359211   6.335590   8.086961   7.655748
    35  H    7.031574   5.895911   4.542156   6.332225   5.457979
    36  H    6.996866   6.199459   5.448270   6.518673   6.056126
    37  H    5.569141   4.470551   3.887813   4.357269   3.739298
    38  H    2.196954   2.841007   3.052053   4.189774   4.933900
    39  H    2.196591   2.838457   3.076088   4.171305   4.923046
    40  H    2.172058   3.483030   4.167671   4.703388   5.745944
    41  H    1.099861   2.135950   3.349407   2.822297   4.056477
    42  H    1.100004   2.134850   3.321395   2.846594   4.065321
    43  H    3.089478   2.224056   1.077305   3.268340   3.240748
    44  H    2.830910   2.153211   3.194262   1.014770   2.120543
    45  H    4.670367   3.297730   3.267569   2.166013   1.078905
    46  O    7.562526   6.121943   4.948981   5.946082   4.678165
    47  H    8.181647   6.722502   5.594064   6.454572   5.148107
    48  H    8.071914   6.655783   5.484346   6.494527   5.247681
    49  Co   5.599641   4.157351   3.000790   4.077028   2.914269
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.883028   0.000000
    23  H    6.865678   1.765393   0.000000
    24  H    6.413533   1.770434   1.789828   0.000000
    25  H    7.044861   2.502365   2.532901   3.099896   0.000000
    26  H    6.647601   2.490986   3.100938   2.549585   1.762956
    27  H    4.399357   3.899919   2.549265   2.642767   3.722159
    28  H    5.292576   5.057233   4.804701   4.709898   3.029047
    29  H    3.207985   6.763372   5.972787   5.871882   5.046361
    30  H    6.729762   7.161368   6.035185   5.812162   8.253292
    31  H    7.758802   8.235375   7.370557   6.848484   9.581411
    32  H    6.270470   7.023724   6.208955   5.466143   8.200783
    33  H    6.992820   9.512616   8.310730   8.026765  10.318034
    34  H    6.568782   9.415111   8.440712   7.788163  10.283072
    35  H    4.216601   6.276062   5.027284   4.700459   6.697646
    36  H    5.362859  10.471554   9.212658   8.834847  10.665529
    37  H    3.392089   9.944700   8.620714   8.380393   9.545243
    38  H    4.418969   9.924901   9.476724   8.260780   9.808134
    39  H    4.429643   9.082274   8.857331   7.556698   8.807698
    40  H    5.514837  10.835938  10.571075   9.282338  10.551686
    41  H    4.318058  10.504136  10.071821   9.081618   9.662395
    42  H    4.301390  11.225212  10.607070   9.661387  10.565522
    43  H    2.180724   7.652850   6.968718   5.994569   7.380851
    44  H    3.184526  10.596335   9.755159   9.237871   9.385753
    45  H    2.171718   9.231645   8.095387   7.989059   7.902643
    46  O    3.874565   6.359134   4.744884   5.218203   5.832434
    47  H    4.460606   6.027174   4.359464   5.124690   5.284663
    48  H    4.458785   6.952421   5.292670   5.806712   6.637630
    49  Co   1.926238   6.747539   5.449808   5.345290   6.070131
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.815499   0.000000
    28  H    2.893500   4.215565   0.000000
    29  H    4.957209   4.248880   2.562088   0.000000
    30  H    8.120123   4.914551   9.035117   8.489098   0.000000
    31  H    9.216298   6.357024  10.317039   9.787950   1.766151
    32  H    7.688086   4.950621   8.702339   8.204883   1.788308
    33  H   10.124707   6.694473  10.559594   9.453136   2.540414
    34  H    9.792969   6.727482  10.288933   9.212180   3.098707
    35  H    6.491427   3.016056   6.817405   5.979562   2.573258
    36  H   10.381321   6.979830  10.051771   8.337420   4.777127
    37  H    9.369235   6.127395   8.394597   6.313520   5.942799
    38  H    8.687363   7.374067   8.134910   6.771042   8.068632
    39  H    7.545838   6.983919   6.963248   5.953942   8.634369
    40  H    9.307339   8.595316   8.577355   7.332903   9.759949
    41  H    8.669998   7.976894   7.217147   5.608224  10.102606
    42  H    9.662261   8.309466   8.335546   6.454863   9.622139
    43  H    6.516879   4.717002   5.922747   4.544289   6.281998
    44  H    8.887968   7.425715   6.879871   4.554550   9.736113
    45  H    7.829916   5.745801   5.785597   3.241873   8.370529
    46  O    6.250617   2.620820   5.710238   4.596635   4.778396
    47  H    5.952783   2.598283   5.359021   4.500064   5.416438
    48  H    7.080573   3.336689   6.680903   5.527866   4.320767
    49  Co   6.013839   2.920647   5.084896   3.458485   5.397468
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767664   0.000000
    33  H    2.499379   3.100587   0.000000
    34  H    2.493701   2.542004   1.761515   0.000000
    35  H    3.888554   2.592274   3.759198   3.778814   0.000000
    36  H    5.062555   4.744511   2.985104   2.939915   4.216958
    37  H    6.768013   5.907334   5.020613   4.988604   4.250324
    38  H    8.165751   6.740305   7.837677   6.491761   6.300443
    39  H    8.900570   7.290490   8.879327   7.607369   6.655402
    40  H    9.848199   8.383539   9.603616   8.230554   7.913460
    41  H   10.603247   9.038524  10.074477   9.032724   7.838989
    42  H    9.994902   8.599073   9.174511   8.120796   7.536281
    43  H    6.896965   5.276126   6.603645   5.679362   4.049112
    44  H   10.580406   9.140481   9.547628   8.958879   7.317760
    45  H    9.548822   8.195985   8.435207   8.274989   5.911255
    46  O    6.411920   5.352105   5.770226   6.254735   2.812743
    47  H    7.108767   6.069526   6.608556   7.153608   3.607546
    48  H    5.977327   5.150885   5.120649   5.835546   2.757409
    49  Co   6.726535   5.347484   6.053394   6.018967   2.883027
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565163   0.000000
    38  H    6.152339   5.546173   0.000000
    39  H    7.454583   6.534399   1.782768   0.000000
    40  H    7.846283   7.036037   1.767320   1.768249   0.000000
    41  H    8.044857   6.469203   3.093762   2.537997   2.487083
    42  H    6.865818   5.477260   2.532349   3.092109   2.487232
    43  H    5.287609   4.217767   2.726605   2.779520   4.056819
    44  H    7.226502   5.002987   4.751938   4.724507   4.982482
    45  H    6.473185   3.997332   5.994385   5.979341   6.769491
    46  O    5.558834   4.406492   7.639440   7.719527   9.033079
    47  H    6.520796   5.291371   8.387302   8.312743   9.696902
    48  H    5.086666   4.236544   8.010064   8.276711   9.501783
    49  Co   5.104887   3.494283   5.828886   5.865837   7.133830
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760843   0.000000
    43  H    3.855492   3.811279   0.000000
    44  H    2.845351   2.890144   4.226196   0.000000
    45  H    4.931225   4.945689   4.252943   2.560910   0.000000
    46  O    8.152313   8.070716   5.026794   6.795594   4.619802
    47  H    8.678604   8.742583   5.714480   7.259243   4.965483
    48  H    8.744784   8.489178   5.518521   7.331625   5.171300
    49  Co   6.184082   6.142930   3.222330   4.991806   3.173797
                   46         47         48         49
    46  O    0.000000
    47  H    0.977676   0.000000
    48  H    0.976671   1.633877   0.000000
    49  Co   1.970565   2.624573   2.627093   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.716426    1.956390    1.742993
      2          6           0       -5.052283    0.529801    1.243836
      3          6           0       -3.932493   -0.059987    0.429369
      4          6           0       -2.752985    0.516661   -0.000970
      5          7           0       -3.876297   -1.378409   -0.048545
      6          6           0       -2.696821   -1.575965   -0.716943
      7          7           0       -1.988356   -0.433871   -0.709461
      8          6           0        1.772740    4.570443    1.790081
      9          6           0        2.993478    3.972203    1.049561
     10          6           0        2.613112    2.781881    0.211889
     11          6           0        1.372247    2.210875    0.003448
     12          7           0        3.496953    1.990177   -0.537558
     13          6           0        2.801695    0.988378   -1.163948
     14          7           0        1.500027    1.096000   -0.851024
     15          6           0        2.419836   -3.600279    2.893998
     16          6           0        2.328078   -4.177486    1.466693
     17          6           0        1.650891   -3.255147    0.487180
     18          6           0        1.137192   -1.970667    0.605140
     19          7           0        1.432688   -3.607235   -0.853306
     20          6           0        0.808947   -2.579295   -1.501656
     21          7           0        0.620070   -1.563534   -0.636118
     22          1           0       -5.544503    2.340546    2.346888
     23          1           0       -4.574211    2.653126    0.905554
     24          1           0       -3.815623    1.959983    2.371017
     25          1           0       -5.974533    0.558883    0.643190
     26          1           0       -5.262229   -0.122527    2.104804
     27          1           0       -2.409309    1.521295    0.176922
     28          1           0       -4.598325   -2.080067    0.080055
     29          1           0       -2.399318   -2.511069   -1.162080
     30          1           0        1.011914    4.930460    1.085568
     31          1           0        2.090691    5.426494    2.393039
     32          1           0        1.316364    3.839282    2.469290
     33          1           0        3.454582    4.742286    0.413505
     34          1           0        3.758310    3.675907    1.782272
     35          1           0        0.428277    2.512294    0.427161
     36          1           0        4.497898    2.140815   -0.613475
     37          1           0        3.247755    0.239707   -1.797956
     38          1           0        3.003090   -2.671218    2.916563
     39          1           0        1.425753   -3.401407    3.312912
     40          1           0        2.918763   -4.318135    3.552153
     41          1           0        1.786110   -5.134162    1.493809
     42          1           0        3.340675   -4.405606    1.102529
     43          1           0        1.109341   -1.338570    1.477070
     44          1           0        1.701435   -4.489630   -1.276286
     45          1           0        0.531899   -2.596815   -2.544235
     46          8           0       -0.886151    1.758612   -1.942599
     47          1           0       -1.783082    1.790796   -2.330324
     48          1           0       -0.312408    2.495338   -2.228851
     49         27           0       -0.171813    0.133495   -1.087121
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2027655      0.1795588      0.1203155
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2200.4048476861 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13267 LenP2D=   52412.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Lowest energy guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999847   -0.003480   -0.001248    0.017122 Ang=  -2.01 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999244    0.012182    0.002831   -0.036799 Ang=   4.45 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5035
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  5.08D-02 DF= -7.83D-07 DXR=  7.81D-02 DFR=  6.14D-03 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.20D-05 Max=1.24D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.92D-05 Max=1.24D-03 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.78D-05 Max=7.05D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.03D-05 Max=1.68D-03 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.24D-05 Max=7.94D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.27D-05 Max=6.06D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.19D-05 Max=4.23D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.01D-05 Max=5.06D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=8.04D-06 Max=3.38D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.30D-06 Max=4.52D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.71D-06 Max=3.65D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.38D-06 Max=3.63D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.95D-06 Max=2.19D-04 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.75D-06 Max=2.14D-04 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.27D-06 Max=1.75D-04 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.30D-06 Max=4.44D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=8.09D-07 Max=2.65D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=6.64D-07 Max=3.62D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.75D-07 Max=2.52D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.68D-07 Max=8.37D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.34D-07 Max=5.13D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=9.64D-08 Max=4.86D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=6.52D-08 Max=3.19D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=4.15D-08 Max=2.77D-06 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.04D-08 Max=2.08D-06 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.35D-08 Max=1.42D-06 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.04D-08 Max=3.92D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=6.80D-09 Max=2.63D-07 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=4.87D-09 Max=2.41D-07 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=3.84D-09 Max=1.16D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    29 iterations.
     Minimum is close to point  2 DX=  1.39D-04 DF= -1.14D-12 DXR=  1.39D-04 DFR=  2.17D-08 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=8.29D-08 Max=3.38D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.50D-08 Max=2.72D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.88D-08 Max=3.13D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.27D-08 Max=2.59D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.78D-08 Max=1.37D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.24D-08 Max=1.27D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.33D-08 Max=1.31D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.51D-08 Max=1.08D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.68D-08 Max=5.70D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.53D-08 Max=7.58D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.11D-08 Max=3.60D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.12D-08 Max=3.70D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=5.92D-09 Max=2.20D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=4.74D-09 Max=3.30D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=4.96D-09 Max=3.88D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.17D-09 Max=2.49D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.67D-09 Max=9.97D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.12D-09 Max=7.51D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.10D-09 Max=3.13D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=6.79D-10 Max=2.45D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.63D-10 Max=3.05D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.56D-10 Max=1.66D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.65D-10 Max=8.20D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.11D-10 Max=4.38D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.04D-11 Max=1.96D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=5.01D-11 Max=2.00D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.20D-11 Max=9.80D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.82D-11 Max=8.28D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.29D-11 Max=9.08D-10 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=1.06D-11 Max=6.09D-10 NDo=     1
 Linear equations converged to 7.281D-11 7.281D-10 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54347122     a.u. after    4 cycles
            Convg  =    0.7910D-09                    65 Fock formations.
              S**2 =  0.7568                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7568,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13267 LenP2D=   52412.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000166491   -0.001037664   -0.000110658
      3        6          -0.000592757    0.000091049   -0.000469181
      4        6           0.000137468   -0.000204989    0.001027976
      5        7           0.000739587    0.000548942    0.000000162
      6        6          -0.000961244   -0.001008319    0.000466337
      7        7          -0.001925297    0.001367983   -0.000602130
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000600224    0.000532797    0.000113823
     10        6          -0.000009873   -0.000375823    0.000515901
     11        6           0.000418697    0.000476307    0.000278230
     12        7          -0.000154338    0.000126299   -0.000767992
     13        6           0.000315683    0.000458351    0.001317170
     14        7          -0.003638468   -0.001641217   -0.000116501
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000053747   -0.000061180   -0.000018231
     17        6          -0.000033544    0.000718082   -0.000223059
     18        6           0.000010020   -0.000064423   -0.000082667
     19        7           0.000115085   -0.000535482    0.000203131
     20        6           0.000153385    0.000764652    0.000029276
     21        7           0.000176865   -0.001582375   -0.000516149
     22        1           0.000167243    0.000084415    0.000033588
     23        1           0.000748465   -0.000290850    0.000494245
     24        1          -0.000512014   -0.000602630   -0.000278549
     25        1           0.000637190    0.000612062    0.000429652
     26        1          -0.000473870    0.000460950   -0.000398659
     27        1          -0.000036582    0.000118222   -0.000264352
     28        1           0.000017474    0.000011085    0.000029666
     29        1          -0.000395869   -0.000127499   -0.000132084
     30        1           0.000280481    0.000068026    0.000161335
     31        1          -0.000029991   -0.000011096    0.000056872
     32        1          -0.000098013    0.000214365   -0.000170936
     33        1           0.000098319   -0.000392224    0.000302223
     34        1          -0.000322036   -0.000038601   -0.000089871
     35        1          -0.000253918    0.000184240   -0.000352964
     36        1          -0.000084560   -0.000022430   -0.000115650
     37        1          -0.000064853    0.000174257   -0.000083799
     38        1           0.000013309   -0.000059363   -0.000037458
     39        1           0.000047753    0.000011633   -0.000019213
     40        1           0.000037862   -0.000021781    0.000044353
     41        1          -0.000041359    0.000074162    0.000145638
     42        1           0.000041770   -0.000131982   -0.000070623
     43        1          -0.000009333   -0.000012830   -0.000179571
     44        1           0.000023876   -0.000148509    0.000062036
     45        1           0.000005695    0.000113259    0.000011344
     46        8          -0.001250606   -0.002081128   -0.001096294
     47        1           0.000041924    0.000990412    0.000702154
     48        1           0.000212424   -0.000288631   -0.000002612
     49       27           0.006198464    0.001978886    0.000104227
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006198464 RMS     0.000790098

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001823154 RMS     0.000343920
 Search for a local minimum.
 Step number  43 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   41   40   43
 ITU=  0 -1 -1  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00112   0.00175   0.00229   0.00232   0.00249
     Eigenvalues ---    0.00345   0.00479   0.00735   0.00826   0.00982
     Eigenvalues ---    0.01275   0.01453   0.01490   0.01544   0.01758
     Eigenvalues ---    0.01782   0.01850   0.01873   0.01886   0.01917
     Eigenvalues ---    0.01998   0.02083   0.02163   0.02214   0.02262
     Eigenvalues ---    0.02281   0.02514   0.03149   0.03485   0.03611
     Eigenvalues ---    0.03988   0.04003   0.04165   0.04507   0.04717
     Eigenvalues ---    0.05024   0.05135   0.05303   0.05329   0.05336
     Eigenvalues ---    0.05399   0.05444   0.05491   0.05569   0.05599
     Eigenvalues ---    0.05657   0.06995   0.09038   0.09324   0.09408
     Eigenvalues ---    0.09559   0.09847   0.11614   0.11842   0.12319
     Eigenvalues ---    0.12919   0.12971   0.13195   0.13772   0.15902
     Eigenvalues ---    0.15950   0.15962   0.15987   0.15998   0.15998
     Eigenvalues ---    0.16000   0.16004   0.16006   0.16008   0.16010
     Eigenvalues ---    0.16018   0.16045   0.16068   0.16122   0.16158
     Eigenvalues ---    0.16265   0.16295   0.16434   0.21309   0.21930
     Eigenvalues ---    0.22364   0.22614   0.22796   0.23164   0.23434
     Eigenvalues ---    0.23487   0.23991   0.24203   0.24570   0.24760
     Eigenvalues ---    0.25570   0.26949   0.27898   0.28027   0.30217
     Eigenvalues ---    0.31720   0.32193   0.32228   0.33705   0.33712
     Eigenvalues ---    0.33723   0.33808   0.33907   0.34012   0.34024
     Eigenvalues ---    0.34037   0.34095   0.34128   0.34189   0.34212
     Eigenvalues ---    0.34249   0.34350   0.36016   0.36100   0.36197
     Eigenvalues ---    0.36330   0.36360   0.36396   0.38895   0.39758
     Eigenvalues ---    0.39927   0.42542   0.42788   0.42878   0.45048
     Eigenvalues ---    0.45423   0.45451   0.45573   0.45596   0.45775
     Eigenvalues ---    0.47437   0.49444   0.49575   0.50201   0.50646
     Eigenvalues ---    0.54333   0.54752   0.549361000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.54841440D-04 EMin= 1.12111129D-03
 Quartic linear search produced a step of  0.02107.
 Iteration  1 RMS(Cart)=  0.03083390 RMS(Int)=  0.00046535
 Iteration  2 RMS(Cart)=  0.00064504 RMS(Int)=  0.00007563
 Iteration  3 RMS(Cart)=  0.00000043 RMS(Int)=  0.00007563
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524  -0.00003   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00424  -0.00049   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00018   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00017   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95289  -0.00004   0.00000   0.00000   0.00000   7.95289
    Z8        5.10348   0.00026   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00002   0.00000   0.00000   0.00000   9.87686
   Y15        0.52825  -0.00003   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00011   0.00000   0.00000   0.00000   4.60240
    R1        2.92579  -0.00044   0.00001  -0.00081  -0.00088   2.92491
    R2        2.06835  -0.00011   0.00001   0.00015   0.00017   2.06852
    R3        2.07609  -0.00091   0.00001  -0.00124  -0.00120   2.07490
    R4        2.07515  -0.00083  -0.00001  -0.00128  -0.00130   2.07385
    R5        2.84411  -0.00015   0.00000   0.00069   0.00067   2.84478
    R6        2.08056  -0.00098   0.00003  -0.00090  -0.00086   2.07970
    R7        2.07945  -0.00075   0.00000  -0.00090  -0.00090   2.07855
    R8        2.61094   0.00013  -0.00007  -0.00119  -0.00123   2.60971
    R9        2.65222  -0.00025   0.00002   0.00103   0.00102   2.65324
   R10        2.66587   0.00056  -0.00002   0.00381   0.00380   2.66968
   R11        2.03446   0.00004   0.00001   0.00061   0.00062   2.03508
   R12        2.58896  -0.00094   0.00002  -0.00326  -0.00327   2.58569
   R13        1.91804   0.00000   0.00000   0.00000   0.00001   1.91805
   R14        2.53981   0.00033   0.00001   0.00100   0.00102   2.54082
   R15        2.03624  -0.00020   0.00000   0.00000   0.00000   2.03624
   R16        3.66644   0.00011  -0.00014   0.01505   0.01492   3.68136
   R17        2.92539  -0.00026   0.00008  -0.00166  -0.00163   2.92376
   R18        2.07423  -0.00032   0.00000  -0.00180  -0.00178   2.07246
   R19        2.06791   0.00004   0.00001   0.00034   0.00033   2.06824
   R20        2.07371  -0.00029  -0.00001  -0.00163  -0.00161   2.07210
   R21        2.84292   0.00020  -0.00002  -0.00017  -0.00018   2.84274
   R22        2.07888  -0.00048   0.00000  -0.00214  -0.00214   2.07674
   R23        2.07838  -0.00030  -0.00001  -0.00173  -0.00174   2.07664
   R24        2.61114   0.00036  -0.00005  -0.00070  -0.00069   2.61044
   R25        2.65212  -0.00012  -0.00004   0.00021   0.00011   2.65223
   R26        2.66538   0.00060   0.00000   0.00023   0.00032   2.66570
   R27        2.03658  -0.00014  -0.00001  -0.00071  -0.00072   2.03586
   R28        2.59061  -0.00056   0.00004  -0.00242  -0.00244   2.58818
   R29        1.91818  -0.00003   0.00000  -0.00023  -0.00023   1.91795
   R30        2.53804   0.00038   0.00000   0.00191   0.00193   2.53997
   R31        2.03656   0.00001   0.00000  -0.00006  -0.00006   2.03650
   R32        3.67269  -0.00038  -0.00011  -0.00582  -0.00589   3.66680
   R33        2.91458   0.00007  -0.00001   0.00038   0.00038   2.91497
   R34        2.07341  -0.00006   0.00000  -0.00016  -0.00016   2.07325
   R35        2.07288  -0.00004  -0.00001  -0.00012  -0.00017   2.07271
   R36        2.06786   0.00005   0.00000   0.00013   0.00017   2.06803
   R37        2.84637   0.00012   0.00000   0.00000  -0.00005   2.84632
   R38        2.07844  -0.00009   0.00000  -0.00025  -0.00025   2.07819
   R39        2.07871  -0.00003   0.00000   0.00002   0.00003   2.07873
   R40        2.62372  -0.00009  -0.00003  -0.00097  -0.00106   2.62266
   R41        2.65133  -0.00008   0.00002   0.00004   0.00007   2.65140
   R42        2.65498  -0.00009  -0.00002  -0.00055  -0.00062   2.65435
   R43        2.03581  -0.00016  -0.00001  -0.00058  -0.00059   2.03522
   R44        2.58145   0.00020   0.00001   0.00061   0.00065   2.58209
   R45        1.91764   0.00002   0.00000   0.00012   0.00012   1.91776
   R46        2.54700  -0.00006   0.00001   0.00032   0.00033   2.54733
   R47        2.03883  -0.00004   0.00000  -0.00003  -0.00003   2.03880
   R48        3.64006   0.00060   0.00006   0.00346   0.00348   3.64354
   R49        1.84754  -0.00096   0.00002  -0.00238  -0.00236   1.84518
   R50        1.84564  -0.00034  -0.00002  -0.00132  -0.00134   1.84430
   R51        3.72383   0.00086   0.00019   0.01418   0.01437   3.73820
    A1        1.91470   0.00005  -0.00002  -0.00039  -0.00039   1.91430
    A2        1.94623  -0.00013   0.00006   0.00117   0.00124   1.94747
    A3        1.94480   0.00007  -0.00002   0.00003   0.00004   1.94483
    A4        1.87122   0.00015  -0.00003   0.00216   0.00210   1.87332
    A5        1.87961  -0.00011   0.00002  -0.00169  -0.00168   1.87792
    A6        1.90464  -0.00002  -0.00001  -0.00130  -0.00133   1.90332
    A7        1.95428   0.00002   0.00000   0.00292   0.00291   1.95719
    A8        1.91055   0.00018   0.00000   0.00101   0.00103   1.91158
    A9        1.91279  -0.00026   0.00003  -0.00121  -0.00120   1.91159
   A10        1.91597  -0.00008   0.00003   0.00114   0.00116   1.91713
   A11        1.91034   0.00013  -0.00003  -0.00286  -0.00289   1.90745
   A12        1.85739   0.00001  -0.00004  -0.00121  -0.00125   1.85615
   A13        2.26552   0.00060  -0.00011   0.00624   0.00617   2.27169
   A14        2.19221  -0.00064   0.00012  -0.00619  -0.00615   2.18607
   A15        1.82536   0.00004   0.00000   0.00002   0.00004   1.82540
   A16        1.91551  -0.00009   0.00003   0.00023   0.00021   1.91572
   A17        2.22752   0.00026   0.00000   0.00174   0.00174   2.22925
   A18        2.13971  -0.00018  -0.00003  -0.00166  -0.00169   2.13802
   A19        1.91353   0.00014  -0.00001   0.00023   0.00021   1.91374
   A20        2.18679  -0.00007   0.00002  -0.00058  -0.00057   2.18622
   A21        2.18287  -0.00006  -0.00001   0.00036   0.00034   2.18320
   A22        1.90558   0.00043  -0.00001   0.00184   0.00183   1.90741
   A23        2.17048  -0.00031   0.00000  -0.00035  -0.00040   2.17008
   A24        2.20708  -0.00011   0.00002  -0.00136  -0.00138   2.20570
   A25        1.86466  -0.00052  -0.00001  -0.00232  -0.00233   1.86233
   A26        1.99127  -0.00011  -0.00028   0.00307   0.00290   1.99417
   A27        2.40527   0.00062   0.00021  -0.00051  -0.00042   2.40485
   A28        1.94584   0.00002   0.00000  -0.00045  -0.00044   1.94540
   A29        1.91428   0.00009   0.00000   0.00194   0.00196   1.91624
   A30        1.94609  -0.00008  -0.00001  -0.00069  -0.00070   1.94539
   A31        1.87389  -0.00001   0.00000   0.00078   0.00077   1.87466
   A32        1.90449   0.00000  -0.00001  -0.00146  -0.00150   1.90299
   A33        1.87657  -0.00002   0.00002  -0.00005  -0.00003   1.87653
   A34        1.95276   0.00016  -0.00004   0.00126   0.00129   1.95405
   A35        1.91408  -0.00019   0.00002  -0.00173  -0.00174   1.91235
   A36        1.91113  -0.00006   0.00001   0.00073   0.00071   1.91184
   A37        1.91548  -0.00003  -0.00001  -0.00196  -0.00199   1.91350
   A38        1.91093   0.00009   0.00004   0.00171   0.00173   1.91266
   A39        1.85698   0.00003  -0.00002  -0.00007  -0.00008   1.85690
   A40        2.26272   0.00071  -0.00012   0.00534   0.00531   2.26804
   A41        2.19501  -0.00065   0.00013  -0.00536  -0.00532   2.18969
   A42        1.82542  -0.00006  -0.00001   0.00006   0.00004   1.82545
   A43        1.91418   0.00017   0.00005   0.00101   0.00107   1.91525
   A44        2.22901  -0.00012  -0.00003   0.00066   0.00058   2.22959
   A45        2.13958  -0.00005  -0.00002  -0.00128  -0.00135   2.13823
   A46        1.91436   0.00000   0.00000  -0.00051  -0.00052   1.91383
   A47        2.18613   0.00005   0.00001  -0.00013  -0.00012   2.18602
   A48        2.18264  -0.00004  -0.00001   0.00067   0.00067   2.18331
   A49        1.90340   0.00064   0.00001   0.00174   0.00180   1.90520
   A50        2.17311  -0.00048  -0.00002  -0.00129  -0.00136   2.17175
   A51        2.20666  -0.00017   0.00002  -0.00039  -0.00043   2.20623
   A52        1.86742  -0.00075  -0.00005  -0.00229  -0.00243   1.86498
   A53        1.96830   0.00132  -0.00032   0.01779   0.01736   1.98566
   A54        2.44294  -0.00059   0.00036  -0.01837  -0.01828   2.42467
   A55        1.94717  -0.00004   0.00001  -0.00011  -0.00010   1.94707
   A56        1.94696  -0.00001  -0.00001   0.00012   0.00013   1.94708
   A57        1.91582   0.00003   0.00001   0.00012   0.00010   1.91592
   A58        1.89692   0.00003  -0.00002  -0.00009  -0.00008   1.89685
   A59        1.87627   0.00002   0.00000   0.00027   0.00024   1.87651
   A60        1.87805  -0.00002   0.00001  -0.00030  -0.00029   1.87776
   A61        1.98164   0.00019   0.00004   0.00107   0.00100   1.98265
   A62        1.90924  -0.00015   0.00001  -0.00038  -0.00034   1.90890
   A63        1.90627   0.00002  -0.00001   0.00014   0.00018   1.90645
   A64        1.90405   0.00000  -0.00001   0.00040   0.00042   1.90447
   A65        1.90241  -0.00008  -0.00003  -0.00074  -0.00075   1.90166
   A66        1.85603   0.00001  -0.00001  -0.00061  -0.00063   1.85541
   A67        2.31530   0.00010   0.00008  -0.00016  -0.00018   2.31511
   A68        2.13835  -0.00002  -0.00007   0.00035   0.00037   2.13872
   A69        1.82947  -0.00008  -0.00001  -0.00017  -0.00018   1.82929
   A70        1.90627   0.00022   0.00002   0.00075   0.00079   1.90705
   A71        2.24100  -0.00004   0.00001   0.00067   0.00067   2.24167
   A72        2.13592  -0.00019  -0.00003  -0.00143  -0.00146   2.13446
   A73        1.91308  -0.00006   0.00000   0.00000  -0.00003   1.91305
   A74        2.18373  -0.00001  -0.00002   0.00004   0.00003   2.18376
   A75        2.18637   0.00007   0.00002  -0.00006  -0.00003   2.18634
   A76        1.90319   0.00008  -0.00001  -0.00030  -0.00034   1.90284
   A77        2.16962  -0.00002   0.00001   0.00023   0.00025   2.16987
   A78        2.21032  -0.00006   0.00000   0.00010   0.00012   2.21044
   A79        1.87275  -0.00017   0.00000  -0.00022  -0.00021   1.87254
   A80        2.23125  -0.00049   0.00028   0.00033   0.00048   2.23173
   A81        2.17878   0.00066  -0.00028  -0.00006  -0.00023   2.17855
   A82        1.97999  -0.00025   0.00000  -0.00161  -0.00161   1.97837
   A83        2.13161   0.00071   0.00005  -0.00509  -0.00505   2.12657
   A84        2.13693  -0.00038  -0.00004   0.00554   0.00550   2.14243
   A85        2.75599  -0.00182   0.00095  -0.02400  -0.02313   2.73286
   A86        1.65259   0.00082   0.00004   0.00942   0.00969   1.66227
   A87        1.55706  -0.00069  -0.00019  -0.01343  -0.01389   1.54317
   A88        1.62505   0.00018   0.00000   0.01070   0.01104   1.63609
   A89        1.52693   0.00010  -0.00013  -0.00206  -0.00256   1.52437
   A90        2.92781  -0.00013   0.00017  -0.00030  -0.00014   2.92767
    D1       -3.12086   0.00004  -0.00030  -0.01590  -0.01621  -3.13707
    D2        1.03341   0.00001  -0.00034  -0.02000  -0.02036   1.01305
    D3       -0.99754   0.00004  -0.00031  -0.01843  -0.01876  -1.01630
    D4        1.09200  -0.00009  -0.00029  -0.01907  -0.01934   1.07266
    D5       -1.03691  -0.00013  -0.00033  -0.02317  -0.02349  -1.06040
    D6       -3.06786  -0.00010  -0.00030  -0.02159  -0.02189  -3.08975
    D7       -1.04100  -0.00002  -0.00030  -0.01825  -0.01853  -1.05954
    D8        3.11327  -0.00006  -0.00034  -0.02234  -0.02269   3.09058
    D9        1.08232  -0.00003  -0.00032  -0.02077  -0.02108   1.06123
   D10       -0.10023  -0.00014   0.00207   0.01798   0.02002  -0.08021
   D11        3.02445  -0.00026   0.00271   0.02423   0.02690   3.05134
   D12        2.02557   0.00004   0.00210   0.02202   0.02412   2.04969
   D13       -1.13293  -0.00007   0.00273   0.02827   0.03099  -1.10194
   D14       -2.22496   0.00008   0.00205   0.01956   0.02161  -2.20335
   D15        0.89972  -0.00003   0.00269   0.02581   0.02848   0.92820
   D16        3.11428  -0.00006   0.00056   0.00872   0.00928   3.12356
   D17        0.00460  -0.00011   0.00036  -0.00212  -0.00176   0.00284
   D18       -0.01311   0.00004   0.00002   0.00353   0.00355  -0.00956
   D19       -3.12279  -0.00001  -0.00018  -0.00731  -0.00749  -3.13028
   D20       -3.11175  -0.00005  -0.00033  -0.00493  -0.00522  -3.11697
   D21        0.03010   0.00007  -0.00036   0.00092   0.00057   0.03068
   D22        0.01642  -0.00014   0.00017   0.00010   0.00028   0.01669
   D23       -3.12491  -0.00001   0.00014   0.00594   0.00607  -3.11884
   D24        0.00522   0.00007  -0.00020  -0.00593  -0.00612  -0.00090
   D25       -2.95341   0.00000   0.00011  -0.00683  -0.00667  -2.96008
   D26        3.11682   0.00013  -0.00001   0.00433   0.00430   3.12112
   D27        0.15818   0.00006   0.00031   0.00343   0.00376   0.16194
   D28       -0.01388   0.00019  -0.00031  -0.00386  -0.00417  -0.01805
   D29        3.11751   0.00018  -0.00003   0.00930   0.00926   3.12677
   D30        3.12745   0.00006  -0.00027  -0.00969  -0.00996   3.11750
   D31       -0.02435   0.00006   0.00000   0.00347   0.00348  -0.02087
   D32        0.00532  -0.00015   0.00031   0.00590   0.00620   0.01152
   D33        2.89699  -0.00024  -0.00021   0.00763   0.00740   2.90440
   D34       -3.12580  -0.00015   0.00003  -0.00761  -0.00758  -3.13338
   D35       -0.23412  -0.00024  -0.00049  -0.00588  -0.00638  -0.24050
   D36        0.46649  -0.00103  -0.00292  -0.06281  -0.06565   0.40084
   D37        2.39124  -0.00017  -0.00199  -0.03133  -0.03343   2.35781
   D38       -0.95329  -0.00027  -0.00186  -0.03310  -0.03506  -0.98835
   D39       -2.41280  -0.00091  -0.00241  -0.06407  -0.06638  -2.47917
   D40       -0.48805  -0.00004  -0.00147  -0.03259  -0.03416  -0.52221
   D41        2.45061  -0.00015  -0.00134  -0.03436  -0.03579   2.41482
   D42       -1.07645   0.00013   0.00019   0.01211   0.01232  -1.06412
   D43        1.05329   0.00006   0.00016   0.00927   0.00945   1.06275
   D44        3.08482  -0.00005   0.00016   0.00861   0.00878   3.09359
   D45        3.13361   0.00007   0.00019   0.01018   0.01037  -3.13920
   D46       -1.01983   0.00000   0.00016   0.00733   0.00750  -1.01233
   D47        1.01169  -0.00010   0.00016   0.00668   0.00682   1.01851
   D48        1.05700   0.00008   0.00017   0.00942   0.00957   1.06657
   D49       -3.09644   0.00001   0.00014   0.00657   0.00671  -3.08974
   D50       -1.06492  -0.00009   0.00014   0.00592   0.00603  -1.05889
   D51        0.03372  -0.00004   0.00126   0.02780   0.02903   0.06275
   D52       -3.09721  -0.00017   0.00109   0.02197   0.02309  -3.07412
   D53       -2.09522   0.00013   0.00127   0.03051   0.03176  -2.06346
   D54        1.05704  -0.00001   0.00110   0.02469   0.02581   1.08285
   D55        2.15575   0.00005   0.00128   0.03073   0.03200   2.18775
   D56       -0.97517  -0.00008   0.00111   0.02491   0.02605  -0.94913
   D57       -3.13060   0.00007  -0.00031  -0.00151  -0.00186  -3.13246
   D58       -0.01986   0.00014  -0.00020   0.01280   0.01250  -0.00736
   D59        0.00205   0.00018  -0.00016   0.00334   0.00311   0.00516
   D60        3.11279   0.00025  -0.00006   0.01765   0.01747   3.13026
   D61        3.13232  -0.00017   0.00021  -0.00448  -0.00429   3.12803
   D62       -0.01978  -0.00002   0.00016  -0.00120  -0.00108  -0.02086
   D63       -0.00079  -0.00028   0.00007  -0.00916  -0.00904  -0.00983
   D64        3.13030  -0.00013   0.00003  -0.00587  -0.00583   3.12447
   D65       -0.00261  -0.00002   0.00020   0.00367   0.00392   0.00131
   D66        3.05783  -0.00021   0.00018  -0.02318  -0.02344   3.03439
   D67       -3.11524  -0.00008   0.00010  -0.00981  -0.00958  -3.12482
   D68       -0.05480  -0.00028   0.00009  -0.03666  -0.03694  -0.09174
   D69       -0.00082   0.00028   0.00005   0.01188   0.01192   0.01110
   D70       -3.13667   0.00008   0.00000   0.00220   0.00210  -3.13457
   D71       -3.13193   0.00013   0.00009   0.00861   0.00873  -3.12320
   D72        0.01541  -0.00007   0.00004  -0.00108  -0.00110   0.01431
   D73        0.00206  -0.00016  -0.00015  -0.00942  -0.00959  -0.00753
   D74       -3.02306  -0.00003  -0.00006   0.02578   0.02536  -2.99771
   D75        3.13777   0.00005  -0.00010   0.00050   0.00047   3.13824
   D76        0.11264   0.00018  -0.00002   0.03569   0.03542   0.14807
   D77       -0.30971   0.00075   0.00111   0.02564   0.02665  -0.28306
   D78       -2.23950  -0.00026   0.00019  -0.00587  -0.00556  -2.24505
   D79        1.11589  -0.00014   0.00002  -0.00592  -0.00593   1.10996
   D80        2.71106   0.00052   0.00104  -0.01187  -0.01093   2.70012
   D81        0.78127  -0.00049   0.00012  -0.04339  -0.04314   0.73814
   D82       -2.14653  -0.00037  -0.00005  -0.04344  -0.04351  -2.19003
   D83       -1.06521   0.00000   0.00018   0.00261   0.00275  -1.06246
   D84        3.08667  -0.00002   0.00015   0.00163   0.00177   3.08844
   D85        1.06179   0.00004   0.00016   0.00249   0.00261   1.06440
   D86        1.06004   0.00000   0.00015   0.00250   0.00267   1.06271
   D87       -1.07126  -0.00002   0.00013   0.00152   0.00169  -1.06957
   D88       -3.09614   0.00004   0.00014   0.00238   0.00253  -3.09361
   D89        3.14005  -0.00002   0.00017   0.00228   0.00245  -3.14068
   D90        1.00875  -0.00004   0.00015   0.00130   0.00147   1.01022
   D91       -1.01613   0.00003   0.00015   0.00216   0.00231  -1.01382
   D92        0.04751  -0.00009   0.00075  -0.00804  -0.00727   0.04024
   D93       -3.10909   0.00007   0.00054  -0.00605  -0.00548  -3.11457
   D94        2.18169  -0.00016   0.00079  -0.00750  -0.00672   2.17498
   D95       -0.97491   0.00000   0.00058  -0.00551  -0.00492  -0.97984
   D96       -2.08164  -0.00019   0.00076  -0.00841  -0.00764  -2.08928
   D97        1.04494  -0.00003   0.00055  -0.00642  -0.00585   1.03909
   D98        3.13078   0.00011  -0.00017  -0.00042  -0.00057   3.13021
   D99       -0.01142   0.00003  -0.00014   0.00275   0.00261  -0.00881
   D100       0.00228  -0.00003   0.00001  -0.00216  -0.00213   0.00014
   D101      -3.13992  -0.00011   0.00004   0.00101   0.00104  -3.13888
   D102      -3.13627   0.00010   0.00008   0.00462   0.00468  -3.13160
   D103       0.00099  -0.00003   0.00005   0.00004   0.00008   0.00108
   D104      -0.00610   0.00022  -0.00007   0.00613   0.00604  -0.00006
   D105       3.13117   0.00009  -0.00011   0.00155   0.00145   3.13261
   D106       0.00234  -0.00018   0.00006  -0.00255  -0.00251  -0.00018
   D107      -3.10937  -0.00012   0.00037  -0.00444  -0.00410  -3.11347
   D108      -3.13869  -0.00010   0.00003  -0.00550  -0.00546   3.13903
   D109       0.03278  -0.00004   0.00035  -0.00738  -0.00704   0.02574
   D110       0.00782  -0.00034   0.00011  -0.00799  -0.00787  -0.00005
   D111       3.13809  -0.00011  -0.00010  -0.00491  -0.00499   3.13309
   D112      -3.12944  -0.00021   0.00015  -0.00341  -0.00327  -3.13271
   D113       0.00082   0.00002  -0.00006  -0.00033  -0.00039   0.00043
   D114      -0.00618   0.00032  -0.00010   0.00642   0.00632   0.00014
   D115       3.10666   0.00023  -0.00040   0.00824   0.00786   3.11452
   D116      -3.13611   0.00008   0.00011   0.00324   0.00336  -3.13276
   D117      -0.02327   0.00000  -0.00018   0.00507   0.00490  -0.01837
   D118      -1.61882   0.00058  -0.00096   0.00183   0.00072  -1.61809
   D119       1.16166  -0.00100   0.00006  -0.01632  -0.01605   1.14561
   D120       2.77562   0.00025  -0.00048   0.02325   0.02279   2.79841
   D121       1.55754   0.00066  -0.00060  -0.00036  -0.00112   1.55641
   D122      -1.94517  -0.00091   0.00042  -0.01851  -0.01790  -1.96307
   D123      -0.33121   0.00034  -0.00012   0.02105   0.02094  -0.31027
   D124      -0.44352  -0.00045   0.00103   0.05150   0.05264  -0.39087
   D125       3.07945   0.00131   0.00003   0.07343   0.07335  -3.13039
   D126       1.45496   0.00003   0.00057   0.03250   0.03308   1.48804
   D127       2.99630  -0.00071   0.00102   0.05664   0.05777   3.05408
   D128       0.23608   0.00104   0.00002   0.07858   0.07848   0.31456
   D129      -1.38841  -0.00023   0.00056   0.03764   0.03821  -1.35020
         Item               Value     Threshold  Converged?
 Maximum Force            0.001834     0.000015     NO 
 RMS     Force            0.000348     0.000010     NO 
 Maximum Displacement     0.191703     0.000060     NO 
 RMS     Displacement     0.030953     0.000040     NO 
 Predicted change in Energy=-2.919234D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384216   -2.648128    3.075850
      2          6           0       -2.497605   -3.719950    2.397031
      3          6           0       -1.582897   -3.125528    1.359641
      4          6           0       -1.491657   -1.830041    0.890017
      5          7           0       -0.594058   -3.828352    0.652850
      6          6           0        0.068381   -2.973024   -0.184881
      7          7           0       -0.461293   -1.742324   -0.072515
      8          6           0       -2.046017    4.208490    2.700645
      9          6           0       -1.042805    4.874662    1.729269
     10          6           0       -0.436751    3.880121    0.777141
     11          6           0       -0.695872    2.532576    0.618368
     12          7           0        0.560558    4.162286   -0.169202
     13          6           0        0.885390    3.019596   -0.850788
     14          7           0        0.129691    2.005106   -0.396565
     15          6           0        5.226610    0.279540    2.435483
     16          6           0        5.373360   -0.164050    0.965414
     17          6           0        4.063834   -0.240896    0.225211
     18          6           0        2.757251    0.047722    0.593549
     19          7           0        3.976268   -0.654619   -1.112602
     20          6           0        2.672992   -0.613396   -1.520986
     21          7           0        1.905238   -0.187591   -0.498087
     22          1           0       -4.028015   -3.121920    3.823660
     23          1           0       -4.039020   -2.147253    2.350638
     24          1           0       -2.776952   -1.893211    3.591305
     25          1           0       -3.136943   -4.487678    1.935510
     26          1           0       -1.895628   -4.235782    3.159506
     27          1           0       -2.076204   -0.977211    1.191251
     28          1           0       -0.402320   -4.820882    0.744056
     29          1           0        0.882860   -3.261920   -0.828495
     30          1           0       -2.882174    3.748174    2.160557
     31          1           0       -2.466257    4.962204    3.373823
     32          1           0       -1.558485    3.447022    3.320969
     33          1           0       -1.550689    5.666986    1.161822
     34          1           0       -0.246132    5.366946    2.304222
     35          1           0       -1.396664    1.926498    1.168096
     36          1           0        0.974147    5.075095   -0.329896
     37          1           0        1.629683    2.964537   -1.628201
     38          1           0        4.786602    1.281624    2.512196
     39          1           0        4.606636   -0.421146    3.007946
     40          1           0        6.211328    0.314872    2.911605
     41          1           0        5.866272   -1.146426    0.928291
     42          1           0        6.039997    0.536038    0.440521
     43          1           0        2.391652    0.400034    1.543352
     44          1           0        4.762752   -0.933559   -1.690121
     45          1           0        2.337411   -0.876357   -2.512066
     46          8           0       -1.893472    0.352051   -1.100994
     47          1           0       -2.481787   -0.396465   -1.317838
     48          1           0       -2.241815    1.215369   -1.393982
     49         27           0       -0.002141    0.078864   -0.589732
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547797   0.000000
     3  C    2.533383   1.505392   0.000000
     4  C    3.004815   2.618164   1.381000   0.000000
     5  N    3.879283   2.584068   1.404036   2.203447   0.000000
     6  C    4.760079   3.715973   2.266170   2.212586   1.368286
     7  N    4.390462   3.762476   2.285240   1.412731   2.212531
     8  C    6.996054   7.947093   7.469980   6.328471   8.419768
     9  C    7.992988   8.742409   8.026915   6.771916   8.780803
    10  C    7.522609   8.039418   7.122645   5.807884   7.711080
    11  C    6.332938   6.745663   5.774984   4.442915   6.361836
    12  N    8.513127   8.835585   7.748806   6.421955   8.115369
    13  C    8.109939   8.210631   6.981475   5.674480   7.165479
    14  N    6.786589   6.890800   5.686882   4.358029   5.971124
    15  C    9.117435   8.698327   7.689038   7.209293   7.343891
    16  C    9.344502   8.754773   7.570686   7.064677   7.009628
    17  C    8.330327   7.737771   6.441553   5.816427   5.894800
    18  C    7.151716   6.712780   5.430774   4.654794   5.124328
    19  N    8.700226   7.976516   6.566711   5.940564   5.837575
    20  C    7.871518   7.192816   5.720263   4.963613   5.072979
    21  N    6.841461   6.343839   4.924400   4.020369   4.563582
    22  H    1.094612   2.176021   3.471311   4.087582   4.727065
    23  H    1.097987   2.202610   2.823409   2.953489   4.192415
    24  H    1.097435   2.200296   2.815084   2.992145   4.140569
    25  H    2.178409   1.100528   2.145259   3.295916   2.923387
    26  H    2.177967   1.099922   2.137750   3.331871   2.853665
    27  H    2.838058   3.025575   2.210651   1.076920   3.258165
    28  H    4.364610   2.886970   2.155674   3.186391   1.014986
    29  H    5.816235   4.694822   3.299470   3.262191   2.167145
    30  H    6.480933   7.481758   7.041120   5.887639   8.056824
    31  H    7.671284   8.736985   8.381448   7.297515   9.390565
    32  H    6.367435   7.287050   6.858995   5.810455   7.808972
    33  H    8.727339   9.515091   8.794798   7.502185   9.556968
    34  H    8.642013   9.362127   8.648774   7.439619   9.348882
    35  H    5.340139   5.882578   5.059085   3.768014   5.833348
    36  H    9.499611   9.840834   8.754612   7.432986   9.093758
    37  H    8.875206   8.827195   7.505782   6.250773   7.502770
    38  H    9.084212   8.836780   7.830829   7.192388   7.649871
    39  H    8.295648   7.856562   6.952763   6.607555   6.648515
    40  H   10.043944   9.611977   8.659959   8.247633   8.281399
    41  H    9.614502   8.873256   7.719652   7.389717   7.000319
    42  H   10.290756   9.738173   8.506489   7.907350   7.943782
    43  H    6.708240   6.450416   5.316049   4.525502   5.252305
    44  H    9.593086   8.785304   7.373808   6.824838   6.524167
    45  H    8.191519   7.454035   5.951278   5.210129   5.227283
    46  O    5.354383   5.402069   4.271387   2.981125   4.715954
    47  H    5.018851   4.984582   3.927428   2.812494   4.384630
    48  H    6.017565   6.228530   5.182664   3.879937   5.687157
    49  Co   5.684312   5.438665   4.070255   2.837645   4.142549
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344546   0.000000
     8  C    8.023160   6.753810   0.000000
     9  C    8.153826   6.882520   1.547188   0.000000
    10  C    6.938749   5.686335   2.529315   1.504314   0.000000
    11  C    5.616131   4.336717   2.994571   2.615307   1.381387
    12  N    7.152282   5.993158   3.877163   2.585042   1.403498
    13  C    6.084606   5.009506   4.755974   3.716974   2.266872
    14  N    4.983006   3.807559   4.379648   3.758759   2.283445
    15  C    6.637229   6.536836   8.270312   7.805091   6.912882
    16  C    6.111982   6.132815   8.785061   8.193856   7.081536
    17  C    4.857607   4.776997   7.953307   7.383014   6.127208
    18  C    4.118359   3.742584   6.695016   6.247371   4.992258
    19  N    4.637591   4.685812   8.628940   7.990011   6.603767
    20  C    3.759922   3.632670   7.958757   7.381740   5.928202
    21  N    3.351236   2.863351   6.720851   6.267254   4.863887
    22  H    5.733327   5.459393   7.676223   8.788816   8.438426
    23  H    4.897091   4.340019   6.670085   7.659679   7.195934
    24  H    4.849897   4.336891   6.209533   7.230391   6.835746
    25  H    4.130901   4.327613   8.797664   9.595904   8.868648
    26  H    4.078825   4.326732   8.458068   9.261376   8.583232
    27  H    3.236705   2.188707   5.400988   5.966723   5.143244
    28  H    2.121099   3.185558   9.384004   9.766495   8.701133
    29  H    1.077532   2.165046   8.765853   8.743815   7.438291
    30  H    7.705931   6.402566   1.096697   2.199605   2.812711
    31  H    9.058511   7.800501   1.094466   2.176796   3.468798
    32  H    7.493642   6.296735   1.096506   2.199453   2.813703
    33  H    8.892962   7.590009   2.177277   1.098962   2.140496
    34  H    8.709171   7.499126   2.176869   1.098910   2.139851
    35  H    5.289822   3.984255   2.824510   3.021887   2.211543
    36  H    8.100226   6.971652   4.365384   2.889365   2.155024
    37  H    6.306780   5.380231   5.813528   4.697167   3.300623
    38  H    6.902019   6.585240   7.435506   6.892379   6.086544
    39  H    6.107536   6.076073   8.110842   7.848362   6.993793
    40  H    7.624585   7.593478   9.131732   8.649396   7.839891
    41  H    6.179899   6.433878   9.717031   9.199479   8.063319
    42  H    6.954483   6.908032   9.163989   8.405392   7.296881
    43  H    4.445436   3.916634   5.961256   5.643789   4.549500
    44  H    5.335005   5.528236   9.595771   8.895625   7.502914
    45  H    3.867855   3.812356   8.499557   7.904998   6.413964
    46  O    3.967903   2.737757   5.417366   5.402595   4.254022
    47  H    3.798106   2.728472   6.127293   6.256221   5.182692
    48  H    4.933718   3.696550   5.075735   4.958099   3.882388
    49  Co   3.079431   1.948091   5.661963   5.427746   4.062854
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203370   0.000000
    13  C    2.212690   1.369604   0.000000
    14  N    1.410627   2.211507   1.344094   0.000000
    15  C    6.591955   6.605463   6.095382   6.080844   0.000000
    16  C    6.650399   6.570206   5.794486   5.835777   1.542534
    17  C    5.522818   5.640614   4.678792   4.572594   2.551118
    18  C    4.254313   4.726192   3.797632   3.422828   3.089368
    19  N    5.914674   5.979938   4.808527   4.731068   3.876199
    20  C    5.081655   5.394148   4.104062   3.819589   4.792906
    21  N    3.925755   4.564839   3.383864   2.823260   4.455957
    22  H    7.304136   9.489869   9.149329   7.834744   9.957160
    23  H    6.006512   8.204632   7.822740   6.493640   9.578539
    24  H    5.723359   7.870796   7.568396   6.288765   8.373397
    25  H    7.548355   9.639668   8.961126   7.633199   9.639780
    26  H    7.328538   9.361661   8.743971   7.462992   8.463959
    27  H    3.814723   5.934456   5.377306   4.035015   7.513896
    28  H    7.360388   9.080665   8.104000   6.941049   7.782036
    29  H    6.177539   7.460387   6.281556   5.338107   6.485650
    30  H    2.938697   4.177519   4.877864   4.318390   8.823797
    31  H    4.077976   4.728055   5.731893   5.449697   9.054724
    32  H    2.980665   4.145267   4.853738   4.330025   7.540195
    33  H    3.294022   2.914294   4.122347   4.319908   8.750918
    34  H    3.328367   2.867016   4.092002   4.328679   7.473275
    35  H    1.077331   3.258502   3.237055   2.187259   6.941650
    36  H    3.186310   1.014938   2.122329   3.184711   6.980552
    37  H    3.262188   2.169403   1.077672   2.165043   6.054801
    38  H    5.933716   5.774734   5.435960   5.538153   1.097116
    39  H    6.523124   6.890056   6.369945   6.125393   1.096833
    40  H    7.608322   7.498345   7.059515   7.126514   1.094354
    41  H    7.529465   7.585349   6.732760   6.678006   2.171215
    42  H    7.027782   6.598916   5.865622   6.147406   2.169623
    43  H    3.864729   4.521094   3.855235   3.384672   2.974458
    44  H    6.865842   6.777851   5.600522   5.636869   4.325203
    45  H    5.533647   5.833878   4.477350   4.201452   5.844810
    46  O    3.024093   4.626920   3.860113   2.705919   7.950314
    47  H    3.939247   5.599771   4.819283   3.665529   8.600220
    48  H    2.859113   4.247081   3.650987   2.691201   8.444996
    49  Co   2.821608   4.143406   3.082818   1.940387   6.044174
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506209   0.000000
    18  C    2.650878   1.387851   0.000000
    19  N    2.551602   1.403060   2.211388   0.000000
    20  C    3.698119   2.263272   2.217078   1.366384   0.000000
    21  N    3.764340   2.277177   1.404623   2.210183   1.347990
    22  H   10.261794   9.312741   8.155985   9.722284   8.930925
    23  H    9.718273   8.591151   7.354901   8.858150   7.898942
    24  H    8.735725   7.801095   6.586439   8.322670   7.581249
    25  H    9.594796   8.532964   7.557264   8.636035   7.791840
    26  H    8.615754   7.751412   6.825088   8.096592   7.476695
    27  H    7.497215   6.259030   4.976949   6.484152   5.481190
    28  H    7.422504   6.418099   5.805932   6.322733   5.682507
    29  H    5.742778   4.511704   4.060699   4.055602   3.270900
    30  H    9.213453   8.240466   6.924737   8.782733   7.964730
    31  H    9.671531   8.923458   7.692016   9.653126   9.025428
    32  H    8.163268   7.402359   6.133485   8.192283   7.605059
    33  H    9.054392   8.203851   7.103338   8.699595   8.029952
    34  H    7.997688   7.371973   6.343569   8.109414   7.675806
    35  H    7.088350   5.950098   4.595098   6.382175   5.499484
    36  H    6.962725   6.173659   5.413565   6.515749   6.055056
    37  H    5.525397   4.431143   3.836065   4.344030   3.728484
    38  H    2.196996   2.840908   3.053192   4.188655   4.932038
    39  H    2.196793   2.840905   3.077235   4.175020   4.928201
    40  H    2.172375   3.483866   4.168381   4.704216   5.747118
    41  H    1.099728   2.136139   3.347245   2.824753   4.059571
    42  H    1.100019   2.134293   3.322392   2.844087   4.062688
    43  H    3.089140   2.223619   1.076993   3.267628   3.239809
    44  H    2.831405   2.153315   3.193758   1.014836   2.120898
    45  H    4.670892   3.298034   3.267266   2.166453   1.078889
    46  O    7.572533   6.131876   4.959165   5.955449   4.686265
    47  H    8.183556   6.726838   5.594481   6.466470   5.163339
    48  H    8.090763   6.671110   5.504938   6.499276   5.245554
    49  Co   5.601206   4.159151   3.002561   4.079109   2.915955
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.905142   0.000000
    23  H    6.876752   1.766321   0.000000
    24  H    6.446330   1.768862   1.787905   0.000000
    25  H    7.059514   2.494878   2.542374   3.098792   0.000000
    26  H    6.649242   2.495769   3.100057   2.539847   1.761387
    27  H    4.396504   3.916494   2.562386   2.662774   3.741988
    28  H    5.323075   5.051346   4.791136   4.724083   3.001458
    29  H    3.256674   6.766006   5.964417   5.899341   5.030013
    30  H    6.743734   7.160801   6.010864   5.820940   8.242865
    31  H    7.786016   8.245878   7.352881   6.865897   9.582215
    32  H    6.308167   7.035785   6.196007   5.484143   8.207953
    33  H    6.998200   9.511435   8.286580   8.035091  10.306891
    34  H    6.582873   9.416591   8.417323   7.795609  10.276496
    35  H    4.260058   6.281922   4.997588   4.729409   6.690228
    36  H    5.347063  10.462538   9.191268   8.831979  10.652688
    37  H    3.359910   9.938677   8.607889   8.382088   9.537100
    38  H    4.418444   9.940252   9.469682   8.273536   9.818349
    39  H    4.432196   9.083874   8.840750   7.551467   8.811914
    40  H    5.515512  10.839167  10.556817   9.280453  10.554972
    41  H    4.317836  10.496793  10.056815   9.074947   9.655897
    42  H    4.301262  11.233483  10.603545   9.673018  10.568299
    43  H    2.179306   7.669164   6.963757   6.013946   7.389782
    44  H    3.184776  10.605106   9.760736   9.255351   9.390535
    45  H    2.171931   9.257571   8.119110   8.027568   7.924085
    46  O    3.883930   6.393510   4.771128   5.276307   5.847184
    47  H    4.467842   6.021124   4.352925   5.140726   5.267972
    48  H    4.468666   7.016151   5.344095   5.899384   6.664197
    49  Co   1.928080   6.777220   5.467884   5.391635   6.087457
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.811158   0.000000
    28  H    2.899432   4.216121   0.000000
    29  H    4.957071   4.249156   2.560267   0.000000
    30  H    8.106463   4.890645   9.032435   8.500078   0.000000
    31  H    9.218162   6.339749  10.338485   9.824066   1.766032
    32  H    7.691892   4.937364   8.737015   8.257609   1.785890
    33  H   10.108142   6.665012  10.558818   9.466196   2.540111
    34  H    9.780835   6.695983  10.307781   9.249101   3.096737
    35  H    6.495258   2.982253   6.833422   6.008517   2.551514
    36  H   10.349105   6.946145  10.048800   8.352409   4.778524
    37  H    9.337802   6.100843   8.388646   6.321869   5.943537
    38  H    8.689820   7.344749   8.203158   6.858805   8.063352
    39  H    7.540149   6.947657   7.040776   6.054320   8.612989
    40  H    9.300142   8.562260   8.649543   7.427945   9.749022
    41  H    8.646938   7.948629   7.268481   5.691749  10.100045
    42  H    9.650766   8.290129   8.384042   6.529237   9.637504
    43  H    6.517937   4.688551   5.975208   4.616494   6.277279
    44  H    8.874546   7.421288   6.907566   4.606215   9.756600
    45  H    7.833970   5.762354   5.802390   3.262060   8.394270
    46  O    6.260997   2.656071   5.690956   4.565420   4.811330
    47  H    5.927103   2.607161   5.305756   4.446474   5.425641
    48  H    7.111199   3.393856   6.662677   5.489033   4.411339
    49  Co   6.021482   2.930687   5.093784   3.464256   5.415027
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767094   0.000000
    33  H    2.495583   3.096808   0.000000
    34  H    2.497362   2.538140   1.759821   0.000000
    35  H    3.901894   2.640652   3.743663   3.801472   0.000000
    36  H    5.056349   4.732195   2.991714   2.917677   4.216443
    37  H    6.766657   5.906902   5.020182   4.975360   4.249186
    38  H    8.178816   6.753013   7.824076   6.485485   6.360444
    39  H    8.896074   7.284876   8.853596   7.585947   6.703439
    40  H    9.854533   8.387368   9.589357   8.221384   7.969863
    41  H   10.617299   9.052717  10.074146   9.037626   7.889906
    42  H   10.027540   8.631786   9.190507   8.144107   7.600439
    43  H    6.911100   5.296002   6.590023   5.675125   4.101494
    44  H   10.614241   9.179245   9.568714   8.985547   7.368021
    45  H    9.581634   8.239776   8.451633   8.297599   5.944990
    46  O    6.450239   5.407848   5.786741   6.281592   2.806149
    47  H    7.122307   6.094539   6.616728   7.164801   3.571206
    48  H    6.068041   5.260987   5.179448   5.907204   2.790023
    49  Co   6.754898   5.390759   6.057479   6.033102   2.906614
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563158   0.000000
    38  H    6.082986   5.471856   0.000000
    39  H    7.385447   6.466758   1.782577   0.000000
    40  H    7.784286   6.972950   1.767479   1.768062   0.000000
    41  H    8.013940   6.433067   3.093521   2.537259   2.487567
    42  H    6.845394   5.443169   2.533522   3.092313   2.486870
    43  H    5.232072   4.149219   2.729770   2.779483   4.058238
    44  H    7.232403   5.001510   4.750481   4.728507   4.983256
    45  H    6.483836   4.004318   5.991545   5.985577   6.770706
    46  O    5.578976   4.417653   7.651316   7.728689   9.043789
    47  H    6.546562   5.319478   8.385381   8.304141   9.693526
    48  H    5.135385   4.254756   8.041222   8.304001   9.529145
    49  Co   5.097350   3.473957   5.831008   5.868060   7.135984
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760336   0.000000
    43  H    3.852639   3.813811   0.000000
    44  H    2.849412   2.886296   4.225628   0.000000
    45  H    4.935772   4.941838   4.251885   2.561472   0.000000
    46  O    8.159477   8.083938   5.035589   6.804791   4.626066
    47  H    8.677420   8.751125   5.707121   7.273953   4.988100
    48  H    8.758545   8.509718   5.546325   7.332772   5.157009
    49  Co   6.184174   6.146370   3.222335   4.994002   3.175109
                   46         47         48         49
    46  O    0.000000
    47  H    0.976428   0.000000
    48  H    0.975962   1.631377   0.000000
    49  Co   1.978169   2.627683   2.637158   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.737517    1.887107    1.778274
      2          6           0       -5.048790    0.457195    1.274155
      3          6           0       -3.925608   -0.110038    0.447768
      4          6           0       -2.748451    0.474659    0.023987
      5          7           0       -3.872634   -1.418653   -0.058233
      6          6           0       -2.698041   -1.602909   -0.735423
      7          7           0       -1.988765   -0.460876   -0.713211
      8          6           0        1.703349    4.618405    1.773384
      9          6           0        2.926361    4.030319    1.030290
     10          6           0        2.557941    2.828682    0.203671
     11          6           0        1.323014    2.252439   -0.022447
     12          7           0        3.457808    2.032321   -0.521487
     13          6           0        2.778607    1.017070   -1.140976
     14          7           0        1.468736    1.127056   -0.860388
     15          6           0        2.505595   -3.534948    2.903561
     16          6           0        2.402485   -4.134071    1.485876
     17          6           0        1.708511   -3.232162    0.499152
     18          6           0        1.180485   -1.953012    0.604484
     19          7           0        1.484456   -3.603919   -0.835080
     20          6           0        0.850272   -2.588538   -1.493730
     21          7           0        0.651575   -1.566187   -0.637928
     22          1           0       -5.575951    2.257789    2.376438
     23          1           0       -4.595684    2.587343    0.944530
     24          1           0       -3.843630    1.902163    2.414751
     25          1           0       -5.977607    0.469310    0.683975
     26          1           0       -5.236705   -0.202873    2.133705
     27          1           0       -2.404536    1.477146    0.215038
     28          1           0       -4.596981   -2.120538    0.055239
     29          1           0       -2.407563   -2.526522   -1.208325
     30          1           0        0.929317    4.951396    1.071434
     31          1           0        2.010085    5.489864    2.360179
     32          1           0        1.267269    3.890068    2.467418
     33          1           0        3.370129    4.800836    0.384463
     34          1           0        3.700678    3.752824    1.759010
     35          1           0        0.368530    2.563615    0.368411
     36          1           0        4.458810    2.187893   -0.583866
     37          1           0        3.239842    0.261541   -1.755642
     38          1           0        3.080131   -2.600299    2.905428
     39          1           0        1.514819   -3.339152    3.331426
     40          1           0        3.018876   -4.238410    3.566354
     41          1           0        1.868484   -5.094263    1.533596
     42          1           0        3.412615   -4.360580    1.113893
     43          1           0        1.151982   -1.309414    1.467549
     44          1           0        1.759529   -4.488903   -1.248636
     45          1           0        0.570911   -2.620026   -2.535348
     46          8           0       -0.923531    1.722142   -1.976152
     47          1           0       -1.838637    1.741989   -2.316149
     48          1           0       -0.367174    2.446383   -2.320311
     49         27           0       -0.169142    0.115345   -1.103082
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2019284      0.1791308      0.1202152
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2198.2468591198 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13260 LenP2D=   52387.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999966    0.002107   -0.001175   -0.007943 Ang=   0.95 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.40D-05 Max=2.56D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=8.45D-06 Max=6.19D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=8.51D-06 Max=4.28D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.81D-06 Max=4.73D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.73D-06 Max=4.67D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.93D-06 Max=5.77D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.73D-06 Max=2.81D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.87D-06 Max=1.94D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.92D-06 Max=2.32D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.76D-06 Max=1.96D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.73D-06 Max=1.81D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.11D-06 Max=1.29D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.85D-06 Max=9.36D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.29D-06 Max=4.02D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.64D-07 Max=2.52D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=3.46D-07 Max=2.61D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.24D-07 Max=1.19D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.32D-07 Max=4.30D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=6.19D-08 Max=2.80D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.92D-08 Max=2.32D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=3.92D-08 Max=2.03D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.86D-08 Max=7.30D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.44D-08 Max=6.12D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.28D-08 Max=5.11D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.06D-08 Max=6.10D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=6.01D-09 Max=2.94D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=5.27D-09 Max=2.18D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=3.59D-09 Max=1.47D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.02D-04 DF= -1.14D-12 DXR=  1.02D-04 DFR=  1.11D-08 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.31D-07 Max=7.20D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.77D-07 Max=1.03D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.23D-07 Max=6.34D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.27D-07 Max=6.76D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.26D-08 Max=4.30D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.02D-08 Max=5.12D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.56D-08 Max=3.19D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.71D-08 Max=2.10D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.31D-08 Max=2.04D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.48D-08 Max=1.69D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.41D-08 Max=1.10D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.06D-08 Max=1.43D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.33D-08 Max=8.69D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=8.49D-09 Max=3.89D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.77D-09 Max=3.06D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.02D-09 Max=1.84D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.91D-09 Max=1.61D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.20D-09 Max=1.23D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.88D-09 Max=1.34D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.35D-09 Max=8.57D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.22D-09 Max=4.94D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.90D-10 Max=2.24D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.49D-10 Max=2.57D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.81D-10 Max=1.80D-08 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.06D-10 Max=8.26D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.44D-10 Max=7.03D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.85D-11 Max=4.13D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=3.23D-11 Max=9.07D-10 NDo=     1
 Linear equations converged to 1.362D-10 1.362D-09 after    27 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54379337     a.u. after   11 cycles
            Convg  =    0.3392D-07                    82 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13260 LenP2D=   52387.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000086160   -0.000497877    0.000035676
      3        6          -0.000763830   -0.001007925   -0.000525620
      4        6           0.000172950    0.001001404   -0.000418057
      5        7           0.000353048    0.000135071    0.000740625
      6        6          -0.001067438   -0.000132109   -0.001121900
      7        7          -0.000098917    0.001058553    0.000168625
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000152448   -0.000007534    0.000043743
     10        6          -0.000217154    0.000213201   -0.000016333
     11        6          -0.000487331   -0.000540394    0.000242981
     12        7           0.000523840   -0.000223241    0.000072882
     13        6          -0.000486357    0.000322743   -0.000309076
     14        7          -0.000517999    0.000335670   -0.000279286
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000081884   -0.000016085   -0.000025708
     17        6           0.000172974    0.000136862   -0.000120637
     18        6          -0.000389728    0.000212414    0.000230731
     19        7          -0.000059511    0.000196572   -0.000232802
     20        6           0.000351994   -0.000082975    0.000475910
     21        7          -0.000408918   -0.000855742   -0.001089534
     22        1           0.000101183    0.000123963   -0.000094694
     23        1           0.000357004   -0.000330289    0.000236921
     24        1          -0.000165212   -0.000221722   -0.000174206
     25        1           0.000468548    0.000614727    0.000029529
     26        1          -0.000360762    0.000249420   -0.000045737
     27        1           0.000050674    0.000025516    0.000017536
     28        1           0.000140164    0.000050983    0.000211519
     29        1          -0.000143816   -0.000071685    0.000045363
     30        1          -0.000336377   -0.000015843   -0.000091909
     31        1           0.000028714   -0.000015135   -0.000129184
     32        1           0.000160877   -0.000225180    0.000118458
     33        1          -0.000202982    0.000239003   -0.000106578
     34        1           0.000172891    0.000043636    0.000151198
     35        1          -0.000103001    0.000055966   -0.000013459
     36        1           0.000118229    0.000010883    0.000012429
     37        1           0.000010319    0.000023575   -0.000044061
     38        1           0.000001662    0.000004308   -0.000024447
     39        1          -0.000005369   -0.000034639   -0.000021194
     40        1          -0.000003035   -0.000014890   -0.000016853
     41        1          -0.000052386   -0.000034436    0.000126727
     42        1           0.000047977   -0.000089349   -0.000019265
     43        1           0.000000535   -0.000070033    0.000117933
     44        1          -0.000014967   -0.000037346    0.000043586
     45        1           0.000024910   -0.000015367    0.000041983
     46        8           0.000818042   -0.001932018   -0.000364219
     47        1          -0.000480400   -0.000019707    0.000144595
     48        1           0.000147613    0.000477236    0.000268739
     49       27           0.001635164    0.000552573    0.001652885
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001932018 RMS     0.000412612

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001103878 RMS     0.000212913
 Search for a local minimum.
 Step number  44 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   41   43   44
 DE= -3.22D-04 DEPred=-2.92D-04 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 2.48D-01 DXNew= 4.9527D-01 7.4548D-01
 Trust test= 1.10D+00 RLast= 2.48D-01 DXMaxT set to 4.95D-01
 ITU=  1  0 -1 -1  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00111   0.00179   0.00230   0.00236   0.00251
     Eigenvalues ---    0.00338   0.00477   0.00590   0.00821   0.00968
     Eigenvalues ---    0.01275   0.01455   0.01491   0.01570   0.01719
     Eigenvalues ---    0.01795   0.01850   0.01866   0.01887   0.01921
     Eigenvalues ---    0.01979   0.02081   0.02149   0.02210   0.02268
     Eigenvalues ---    0.02281   0.02491   0.03200   0.03608   0.03848
     Eigenvalues ---    0.03988   0.04032   0.04173   0.04508   0.04790
     Eigenvalues ---    0.04988   0.05227   0.05303   0.05322   0.05334
     Eigenvalues ---    0.05399   0.05431   0.05474   0.05568   0.05623
     Eigenvalues ---    0.05657   0.06908   0.09231   0.09333   0.09490
     Eigenvalues ---    0.09577   0.09860   0.11527   0.11991   0.12175
     Eigenvalues ---    0.12893   0.13010   0.13237   0.13664   0.15908
     Eigenvalues ---    0.15951   0.15964   0.15989   0.15998   0.15999
     Eigenvalues ---    0.16001   0.16004   0.16006   0.16008   0.16012
     Eigenvalues ---    0.16022   0.16054   0.16079   0.16135   0.16164
     Eigenvalues ---    0.16278   0.16296   0.16435   0.21218   0.21903
     Eigenvalues ---    0.22370   0.22642   0.22816   0.23096   0.23427
     Eigenvalues ---    0.23486   0.23936   0.24182   0.24583   0.24997
     Eigenvalues ---    0.25456   0.26709   0.27901   0.28033   0.29679
     Eigenvalues ---    0.31723   0.32205   0.32264   0.33711   0.33720
     Eigenvalues ---    0.33774   0.33806   0.33976   0.34012   0.34025
     Eigenvalues ---    0.34042   0.34100   0.34144   0.34194   0.34240
     Eigenvalues ---    0.34318   0.34569   0.36017   0.36156   0.36197
     Eigenvalues ---    0.36332   0.36367   0.36415   0.39008   0.39687
     Eigenvalues ---    0.40012   0.42694   0.42851   0.43042   0.45316
     Eigenvalues ---    0.45431   0.45447   0.45573   0.45611   0.45797
     Eigenvalues ---    0.47398   0.49443   0.49753   0.50202   0.50663
     Eigenvalues ---    0.54323   0.54733   0.549271000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43
 RFO step:  Lambda=-4.17027265D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.15536   -0.15536
 Iteration  1 RMS(Cart)=  0.03850888 RMS(Int)=  0.00050536
 Iteration  2 RMS(Cart)=  0.00095916 RMS(Int)=  0.00003223
 Iteration  3 RMS(Cart)=  0.00000054 RMS(Int)=  0.00003223
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524  -0.00009   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00424  -0.00013   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00003   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95289  -0.00024   0.00000   0.00000   0.00000   7.95289
    Z8        5.10348  -0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00007   0.00000   0.00000   0.00000   9.87686
   Y15        0.52825  -0.00004   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92491  -0.00044  -0.00014  -0.00300  -0.00310   2.92182
    R2        2.06852  -0.00018   0.00003  -0.00065  -0.00060   2.06792
    R3        2.07490  -0.00052  -0.00019  -0.00313  -0.00332   2.07157
    R4        2.07385  -0.00033  -0.00020  -0.00287  -0.00310   2.07075
    R5        2.84478  -0.00038   0.00010  -0.00064  -0.00056   2.84422
    R6        2.07970  -0.00071  -0.00013  -0.00318  -0.00331   2.07639
    R7        2.07855  -0.00035  -0.00014  -0.00266  -0.00280   2.07575
    R8        2.60971   0.00071  -0.00019   0.00100   0.00076   2.61047
    R9        2.65324  -0.00035   0.00016  -0.00095  -0.00078   2.65246
   R10        2.66968  -0.00033   0.00059  -0.00073  -0.00018   2.66950
   R11        2.03508   0.00000   0.00010  -0.00003   0.00007   2.03515
   R12        2.58569   0.00004  -0.00051  -0.00021  -0.00069   2.58500
   R13        1.91805   0.00000   0.00000   0.00000   0.00000   1.91805
   R14        2.54082  -0.00004   0.00016  -0.00019  -0.00003   2.54079
   R15        2.03624  -0.00012   0.00000  -0.00052  -0.00052   2.03572
   R16        3.68136  -0.00110   0.00232  -0.01092  -0.00863   3.67272
   R17        2.92376   0.00005  -0.00025   0.00056   0.00035   2.92411
   R18        2.07246   0.00031  -0.00028   0.00061   0.00031   2.07277
   R19        2.06824  -0.00010   0.00005  -0.00023  -0.00016   2.06808
   R20        2.07210   0.00029  -0.00025   0.00062   0.00035   2.07245
   R21        2.84274   0.00020  -0.00003  -0.00006  -0.00010   2.84264
   R22        2.07674   0.00032  -0.00033   0.00064   0.00030   2.07704
   R23        2.07664   0.00022  -0.00027   0.00046   0.00019   2.07683
   R24        2.61044   0.00057  -0.00011   0.00058   0.00041   2.61086
   R25        2.65223   0.00026   0.00002   0.00023   0.00026   2.65248
   R26        2.66570   0.00048   0.00005   0.00200   0.00202   2.66772
   R27        2.03586   0.00003  -0.00011  -0.00012  -0.00024   2.03562
   R28        2.58818  -0.00027  -0.00038  -0.00089  -0.00125   2.58693
   R29        1.91795   0.00006  -0.00004   0.00009   0.00006   1.91801
   R30        2.53997   0.00003   0.00030   0.00023   0.00054   2.54051
   R31        2.03650   0.00004  -0.00001   0.00010   0.00009   2.03660
   R32        3.66680   0.00035  -0.00092   0.00353   0.00258   3.66938
   R33        2.91497  -0.00008   0.00006  -0.00017  -0.00011   2.91485
   R34        2.07325   0.00000  -0.00002   0.00000  -0.00002   2.07323
   R35        2.07271   0.00001  -0.00003  -0.00001  -0.00004   2.07267
   R36        2.06803  -0.00001   0.00003  -0.00002   0.00000   2.06803
   R37        2.84632   0.00012  -0.00001   0.00021   0.00020   2.84652
   R38        2.07819   0.00000  -0.00004  -0.00006  -0.00010   2.07809
   R39        2.07873  -0.00002   0.00000  -0.00005  -0.00005   2.07869
   R40        2.62266   0.00036  -0.00016   0.00011  -0.00006   2.62260
   R41        2.65140  -0.00005   0.00001   0.00020   0.00021   2.65161
   R42        2.65435   0.00022  -0.00010   0.00002  -0.00007   2.65428
   R43        2.03522   0.00008  -0.00009  -0.00001  -0.00010   2.03512
   R44        2.58209  -0.00019   0.00010  -0.00005   0.00005   2.58214
   R45        1.91776  -0.00003   0.00002  -0.00003  -0.00002   1.91775
   R46        2.54733  -0.00009   0.00005  -0.00019  -0.00014   2.54719
   R47        2.03880  -0.00004   0.00000  -0.00012  -0.00012   2.03868
   R48        3.64354  -0.00012   0.00054   0.00071   0.00125   3.64479
   R49        1.84518   0.00027  -0.00037   0.00070   0.00033   1.84551
   R50        1.84430   0.00029  -0.00021   0.00062   0.00041   1.84471
   R51        3.73820  -0.00068   0.00223  -0.00544  -0.00321   3.73499
    A1        1.91430   0.00012  -0.00006   0.00129   0.00121   1.91551
    A2        1.94747  -0.00023   0.00019  -0.00023  -0.00005   1.94743
    A3        1.94483   0.00000   0.00001  -0.00104  -0.00103   1.94380
    A4        1.87332   0.00005   0.00033  -0.00079  -0.00047   1.87285
    A5        1.87792  -0.00002  -0.00026   0.00069   0.00043   1.87836
    A6        1.90332   0.00009  -0.00021   0.00012  -0.00006   1.90325
    A7        1.95719  -0.00011   0.00045   0.00049   0.00087   1.95806
    A8        1.91158   0.00019   0.00016  -0.00004   0.00015   1.91173
    A9        1.91159  -0.00023  -0.00019  -0.00137  -0.00154   1.91005
   A10        1.91713  -0.00019   0.00018  -0.00196  -0.00176   1.91538
   A11        1.90745   0.00028  -0.00045   0.00202   0.00159   1.90904
   A12        1.85615   0.00007  -0.00019   0.00088   0.00068   1.85683
   A13        2.27169   0.00010   0.00096   0.00076   0.00164   2.27332
   A14        2.18607  -0.00014  -0.00095  -0.00092  -0.00179   2.18428
   A15        1.82540   0.00004   0.00001   0.00016   0.00015   1.82555
   A16        1.91572  -0.00017   0.00003  -0.00037  -0.00032   1.91539
   A17        2.22925   0.00011   0.00027   0.00103   0.00129   2.23054
   A18        2.13802   0.00006  -0.00026  -0.00069  -0.00097   2.13705
   A19        1.91374  -0.00005   0.00003   0.00009   0.00008   1.91382
   A20        2.18622  -0.00001  -0.00009  -0.00020  -0.00028   2.18595
   A21        2.18320   0.00006   0.00005   0.00008   0.00014   2.18335
   A22        1.90741   0.00012   0.00028   0.00016   0.00040   1.90780
   A23        2.17008  -0.00015  -0.00006  -0.00101  -0.00106   2.16902
   A24        2.20570   0.00004  -0.00021   0.00087   0.00067   2.20636
   A25        1.86233   0.00008  -0.00036   0.00021  -0.00015   1.86219
   A26        1.99417  -0.00059   0.00045  -0.00462  -0.00431   1.98986
   A27        2.40485   0.00055  -0.00007   0.00528   0.00534   2.41019
   A28        1.94540   0.00010  -0.00007   0.00068   0.00060   1.94600
   A29        1.91624  -0.00011   0.00031  -0.00050  -0.00022   1.91602
   A30        1.94539  -0.00004  -0.00011  -0.00048  -0.00059   1.94480
   A31        1.87466  -0.00006   0.00012  -0.00051  -0.00039   1.87427
   A32        1.90299   0.00002  -0.00023   0.00037   0.00016   1.90315
   A33        1.87653   0.00009   0.00000   0.00044   0.00044   1.87697
   A34        1.95405   0.00009   0.00020  -0.00062  -0.00048   1.95358
   A35        1.91235  -0.00014  -0.00027  -0.00059  -0.00084   1.91151
   A36        1.91184   0.00001   0.00011  -0.00029  -0.00016   1.91169
   A37        1.91350   0.00008  -0.00031   0.00084   0.00055   1.91404
   A38        1.91266  -0.00009   0.00027   0.00059   0.00088   1.91354
   A39        1.85690   0.00004  -0.00001   0.00010   0.00008   1.85698
   A40        2.26804   0.00029   0.00083   0.00085   0.00159   2.26963
   A41        2.18969  -0.00029  -0.00083  -0.00105  -0.00180   2.18789
   A42        1.82545   0.00000   0.00001   0.00019   0.00019   1.82565
   A43        1.91525  -0.00032   0.00017  -0.00062  -0.00043   1.91482
   A44        2.22959   0.00009   0.00009  -0.00036  -0.00029   2.22930
   A45        2.13823   0.00023  -0.00021   0.00098   0.00075   2.13898
   A46        1.91383   0.00009  -0.00008   0.00030   0.00020   1.91404
   A47        2.18602   0.00001  -0.00002   0.00052   0.00051   2.18652
   A48        2.18331  -0.00010   0.00010  -0.00082  -0.00071   2.18260
   A49        1.90520   0.00013   0.00028   0.00052   0.00078   1.90598
   A50        2.17175  -0.00009  -0.00021  -0.00085  -0.00106   2.17069
   A51        2.20623  -0.00005  -0.00007   0.00036   0.00029   2.20652
   A52        1.86498   0.00009  -0.00038  -0.00033  -0.00073   1.86426
   A53        1.98566   0.00021   0.00270   0.00034   0.00284   1.98849
   A54        2.42467  -0.00030  -0.00284  -0.00071  -0.00346   2.42121
   A55        1.94707  -0.00002  -0.00002  -0.00001  -0.00002   1.94704
   A56        1.94708  -0.00005   0.00002  -0.00064  -0.00062   1.94647
   A57        1.91592  -0.00001   0.00002   0.00001   0.00002   1.91594
   A58        1.89685   0.00004  -0.00001   0.00009   0.00008   1.89692
   A59        1.87651   0.00002   0.00004   0.00045   0.00048   1.87699
   A60        1.87776   0.00002  -0.00005   0.00015   0.00010   1.87786
   A61        1.98265   0.00006   0.00016   0.00036   0.00051   1.98316
   A62        1.90890  -0.00007  -0.00005  -0.00080  -0.00085   1.90804
   A63        1.90645  -0.00001   0.00003   0.00030   0.00033   1.90678
   A64        1.90447  -0.00001   0.00007  -0.00018  -0.00011   1.90436
   A65        1.90166   0.00001  -0.00012   0.00036   0.00025   1.90191
   A66        1.85541   0.00002  -0.00010  -0.00007  -0.00017   1.85524
   A67        2.31511   0.00020  -0.00003   0.00084   0.00080   2.31592
   A68        2.13872  -0.00017   0.00006  -0.00070  -0.00064   2.13808
   A69        1.82929  -0.00003  -0.00003  -0.00010  -0.00013   1.82916
   A70        1.90705  -0.00010   0.00012   0.00020   0.00032   1.90738
   A71        2.24167   0.00001   0.00010  -0.00009   0.00001   2.24169
   A72        2.13446   0.00010  -0.00023  -0.00010  -0.00033   2.13412
   A73        1.91305   0.00001   0.00000  -0.00022  -0.00023   1.91282
   A74        2.18376  -0.00002   0.00000  -0.00021  -0.00020   2.18356
   A75        2.18634   0.00001   0.00000   0.00045   0.00045   2.18678
   A76        1.90284   0.00021  -0.00005   0.00041   0.00036   1.90320
   A77        2.16987  -0.00012   0.00004  -0.00030  -0.00026   2.16961
   A78        2.21044  -0.00009   0.00002  -0.00014  -0.00012   2.21031
   A79        1.87254  -0.00010  -0.00003  -0.00029  -0.00033   1.87221
   A80        2.23173  -0.00048   0.00007  -0.00380  -0.00373   2.22800
   A81        2.17855   0.00058  -0.00004   0.00399   0.00395   2.18250
   A82        1.97837   0.00005  -0.00025   0.00059   0.00031   1.97869
   A83        2.12657   0.00064  -0.00078   0.00807   0.00726   2.13383
   A84        2.14243  -0.00062   0.00085  -0.00538  -0.00455   2.13788
   A85        2.73286  -0.00018  -0.00359   0.00567   0.00175   2.73461
   A86        1.66227   0.00054   0.00151   0.00734   0.00888   1.67116
   A87        1.54317  -0.00055  -0.00216  -0.01219  -0.01433   1.52884
   A88        1.63609  -0.00024   0.00171   0.00279   0.00450   1.64059
   A89        1.52437   0.00032  -0.00040  -0.00087  -0.00131   1.52306
   A90        2.92767  -0.00013  -0.00002   0.00290   0.00284   2.93052
    D1       -3.13707  -0.00011  -0.00252  -0.00332  -0.00584   3.14027
    D2        1.01305   0.00008  -0.00316  -0.00113  -0.00430   1.00876
    D3       -1.01630   0.00001  -0.00291  -0.00139  -0.00432  -1.02062
    D4        1.07266  -0.00010  -0.00300  -0.00304  -0.00602   1.06665
    D5       -1.06040   0.00008  -0.00365  -0.00085  -0.00447  -1.06487
    D6       -3.08975   0.00002  -0.00340  -0.00111  -0.00450  -3.09425
    D7       -1.05954  -0.00006  -0.00288  -0.00228  -0.00517  -1.06470
    D8        3.09058   0.00013  -0.00352  -0.00009  -0.00362   3.08696
    D9        1.06123   0.00006  -0.00328  -0.00035  -0.00365   1.05759
   D10       -0.08021   0.00000   0.00311   0.05174   0.05484  -0.02537
   D11        3.05134  -0.00020   0.00418   0.05093   0.05510   3.10644
   D12        2.04969   0.00004   0.00375   0.05064   0.05438   2.10407
   D13       -1.10194  -0.00017   0.00481   0.04983   0.05464  -1.04731
   D14       -2.20335   0.00017   0.00336   0.05175   0.05511  -2.14824
   D15        0.92820  -0.00003   0.00443   0.05094   0.05537   0.98357
   D16        3.12356  -0.00015   0.00144   0.00441   0.00584   3.12941
   D17        0.00284  -0.00003  -0.00027   0.00614   0.00587   0.00871
   D18       -0.00956   0.00003   0.00055   0.00510   0.00564  -0.00392
   D19       -3.13028   0.00014  -0.00116   0.00683   0.00567  -3.12462
   D20       -3.11697  -0.00012  -0.00081  -0.01060  -0.01140  -3.12837
   D21        0.03068   0.00002   0.00009  -0.00535  -0.00525   0.02543
   D22        0.01669  -0.00028   0.00004  -0.01124  -0.01118   0.00551
   D23       -3.11884  -0.00014   0.00094  -0.00598  -0.00504  -3.12388
   D24       -0.00090   0.00024  -0.00095   0.00281   0.00187   0.00097
   D25       -2.96008   0.00001  -0.00104  -0.00152  -0.00254  -2.96262
   D26        3.12112   0.00013   0.00067   0.00121   0.00188   3.12299
   D27        0.16194  -0.00010   0.00058  -0.00312  -0.00254   0.15941
   D28       -0.01805   0.00044  -0.00065   0.01355   0.01289  -0.00516
   D29        3.12677   0.00011   0.00144   0.00791   0.00934   3.13610
   D30        3.11750   0.00030  -0.00155   0.00830   0.00676   3.12426
   D31       -0.02087  -0.00003   0.00054   0.00266   0.00320  -0.01767
   D32        0.01152  -0.00041   0.00096  -0.00992  -0.00896   0.00256
   D33        2.90440  -0.00032   0.00115  -0.00597  -0.00484   2.89956
   D34       -3.13338  -0.00007  -0.00118  -0.00414  -0.00531  -3.13870
   D35       -0.24050   0.00003  -0.00099  -0.00019  -0.00119  -0.24170
   D36        0.40084  -0.00043  -0.01020  -0.07377  -0.08399   0.31686
   D37        2.35781   0.00009  -0.00519  -0.04173  -0.04695   2.31086
   D38       -0.98835  -0.00005  -0.00545  -0.04032  -0.04576  -1.03411
   D39       -2.47917  -0.00061  -0.01031  -0.07851  -0.08883  -2.56800
   D40       -0.52221  -0.00009  -0.00531  -0.04647  -0.05179  -0.57399
   D41        2.41482  -0.00023  -0.00556  -0.04506  -0.05060   2.36422
   D42       -1.06412  -0.00011   0.00191  -0.00817  -0.00627  -1.07040
   D43        1.06275  -0.00005   0.00147  -0.00793  -0.00648   1.05627
   D44        3.09359  -0.00008   0.00136  -0.00831  -0.00696   3.08664
   D45       -3.13920  -0.00003   0.00161  -0.00764  -0.00603   3.13796
   D46       -1.01233   0.00003   0.00117  -0.00739  -0.00624  -1.01857
   D47        1.01851   0.00000   0.00106  -0.00778  -0.00671   1.01181
   D48        1.06657  -0.00004   0.00149  -0.00756  -0.00606   1.06052
   D49       -3.08974   0.00002   0.00104  -0.00732  -0.00627  -3.09600
   D50       -1.05889  -0.00001   0.00094  -0.00770  -0.00674  -1.06563
   D51        0.06275  -0.00013   0.00451  -0.01369  -0.00918   0.05357
   D52       -3.07412  -0.00005   0.00359  -0.00949  -0.00589  -3.08002
   D53       -2.06346  -0.00007   0.00493  -0.01311  -0.00818  -2.07164
   D54        1.08285   0.00001   0.00401  -0.00891  -0.00489   1.07796
   D55        2.18775  -0.00011   0.00497  -0.01406  -0.00909   2.17866
   D56       -0.94913  -0.00003   0.00405  -0.00985  -0.00581  -0.95493
   D57       -3.13246   0.00008  -0.00029   0.00482   0.00453  -3.12792
   D58       -0.00736   0.00000   0.00194   0.00496   0.00688  -0.00048
   D59        0.00516   0.00001   0.00048   0.00128   0.00176   0.00692
   D60        3.13026  -0.00007   0.00271   0.00142   0.00411   3.13437
   D61        3.12803   0.00010  -0.00067  -0.00057  -0.00124   3.12679
   D62       -0.02086  -0.00002  -0.00017  -0.00155  -0.00172  -0.02259
   D63       -0.00983   0.00016  -0.00140   0.00275   0.00135  -0.00847
   D64        3.12447   0.00005  -0.00091   0.00178   0.00087   3.12534
   D65        0.00131  -0.00019   0.00061  -0.00489  -0.00427  -0.00297
   D66        3.03439  -0.00020  -0.00364  -0.00973  -0.01345   3.02093
   D67       -3.12482  -0.00011  -0.00149  -0.00500  -0.00647  -3.13128
   D68       -0.09174  -0.00012  -0.00574  -0.00984  -0.01564  -0.10738
   D69        0.01110  -0.00029   0.00185  -0.00597  -0.00412   0.00699
   D70       -3.13457  -0.00006   0.00033   0.00160   0.00190  -3.13267
   D71       -3.12320  -0.00017   0.00136  -0.00500  -0.00364  -3.12685
   D72        0.01431   0.00006  -0.00017   0.00256   0.00237   0.01668
   D73       -0.00753   0.00029  -0.00149   0.00655   0.00506  -0.00247
   D74       -2.99771   0.00023   0.00394   0.01318   0.01706  -2.98064
   D75        3.13824   0.00005   0.00007  -0.00119  -0.00111   3.13713
   D76        0.14807   0.00000   0.00550   0.00544   0.01089   0.15896
   D77       -0.28306   0.00034   0.00414   0.02627   0.03040  -0.25267
   D78       -2.24505  -0.00033  -0.00086  -0.00651  -0.00736  -2.25241
   D79        1.10996  -0.00022  -0.00092  -0.00957  -0.01049   1.09947
   D80        2.70012   0.00039  -0.00170   0.01929   0.01758   2.71770
   D81        0.73814  -0.00029  -0.00670  -0.01349  -0.02018   0.71795
   D82       -2.19003  -0.00017  -0.00676  -0.01655  -0.02331  -2.21335
   D83       -1.06246  -0.00002   0.00043   0.00322   0.00365  -1.05882
   D84        3.08844   0.00000   0.00027   0.00379   0.00407   3.09251
   D85        1.06440   0.00003   0.00041   0.00416   0.00456   1.06896
   D86        1.06271  -0.00002   0.00041   0.00288   0.00329   1.06600
   D87       -1.06957   0.00000   0.00026   0.00345   0.00371  -1.06586
   D88       -3.09361   0.00003   0.00039   0.00381   0.00421  -3.08941
   D89       -3.14068  -0.00003   0.00038   0.00266   0.00305  -3.13764
   D90        1.01022  -0.00001   0.00023   0.00324   0.00347   1.01369
   D91       -1.01382   0.00002   0.00036   0.00360   0.00396  -1.00986
   D92        0.04024  -0.00008  -0.00113  -0.01382  -0.01494   0.02530
   D93       -3.11457  -0.00002  -0.00085  -0.00960  -0.01045  -3.12502
   D94        2.17498  -0.00014  -0.00104  -0.01473  -0.01578   2.15920
   D95       -0.97984  -0.00007  -0.00077  -0.01052  -0.01128  -0.99112
   D96       -2.08928  -0.00012  -0.00119  -0.01471  -0.01590  -2.10518
   D97        1.03909  -0.00005  -0.00091  -0.01050  -0.01141   1.02769
   D98        3.13021   0.00009  -0.00009   0.00301   0.00292   3.13313
   D99       -0.00881   0.00000   0.00041   0.00010   0.00050  -0.00831
   D100       0.00014   0.00004  -0.00033  -0.00066  -0.00099  -0.00085
   D101      -3.13888  -0.00005   0.00016  -0.00357  -0.00342   3.14089
   D102      -3.13160  -0.00010   0.00073  -0.00403  -0.00330  -3.13490
   D103       0.00108  -0.00002   0.00001  -0.00142  -0.00140  -0.00032
   D104      -0.00006  -0.00005   0.00094  -0.00082   0.00012   0.00006
   D105       3.13261   0.00003   0.00022   0.00180   0.00202   3.13464
   D106      -0.00018  -0.00001  -0.00039   0.00191   0.00152   0.00135
   D107      -3.11347  -0.00003  -0.00064   0.00596   0.00531  -3.10816
   D108       3.13903   0.00007  -0.00085   0.00461   0.00377  -3.14038
   D109       0.02574   0.00005  -0.00109   0.00866   0.00755   0.03329
   D110      -0.00005   0.00004  -0.00122   0.00205   0.00083   0.00078
   D111       3.13309   0.00004  -0.00078  -0.00109  -0.00187   3.13122
   D112      -3.13271  -0.00003  -0.00051  -0.00056  -0.00107  -3.13378
   D113       0.00043  -0.00004  -0.00006  -0.00371  -0.00377  -0.00334
   D114       0.00014  -0.00002   0.00098  -0.00241  -0.00143  -0.00129
   D115       3.11452  -0.00002   0.00122  -0.00646  -0.00524   3.10928
   D116      -3.13276  -0.00002   0.00052   0.00083   0.00136  -3.13140
   D117      -0.01837  -0.00002   0.00076  -0.00321  -0.00246  -0.02083
   D118      -1.61809  -0.00010   0.00011  -0.02296  -0.02286  -1.64095
   D119       1.14561  -0.00018  -0.00249  -0.01267  -0.01516   1.13045
   D120       2.79841   0.00016   0.00354  -0.00259   0.00095   2.79936
   D121       1.55641  -0.00011  -0.00017  -0.01817  -0.01835   1.53807
   D122      -1.96307  -0.00019  -0.00278  -0.00787  -0.01065  -1.97372
   D123      -0.31027   0.00015   0.00325   0.00221   0.00546  -0.30481
   D124      -0.39087   0.00014   0.00818   0.01639   0.02459  -0.36628
   D125      -3.13039   0.00028   0.01140   0.00824   0.01962  -3.11077
   D126       1.48804  -0.00001   0.00514  -0.00206   0.00308   1.49111
   D127       3.05408  -0.00017   0.00898   0.00275   0.01174   3.06582
   D128       0.31456  -0.00003   0.01219  -0.00541   0.00677   0.32133
   D129      -1.35020  -0.00031   0.00594  -0.01571  -0.00978  -1.35997
         Item               Value     Threshold  Converged?
 Maximum Force            0.001104     0.000015     NO 
 RMS     Force            0.000216     0.000010     NO 
 Maximum Displacement     0.225700     0.000060     NO 
 RMS     Displacement     0.038620     0.000040     NO 
 Predicted change in Energy=-1.254522D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384216   -2.648128    3.075850
      2          6           0       -2.497335   -3.716545    2.395751
      3          6           0       -1.600388   -3.124008    1.342327
      4          6           0       -1.484158   -1.820853    0.898996
      5          7           0       -0.658465   -3.839917    0.587070
      6          6           0       -0.007670   -2.988664   -0.263249
      7          7           0       -0.489265   -1.743885   -0.100908
      8          6           0       -2.046017    4.208490    2.700645
      9          6           0       -1.013358    4.865505    1.753905
     10          6           0       -0.415004    3.870340    0.797652
     11          6           0       -0.693365    2.528557    0.621672
     12          7           0        0.598327    4.146600   -0.133492
     13          6           0        0.912537    3.007149   -0.824096
     14          7           0        0.138748    1.998060   -0.387808
     15          6           0        5.226610    0.279540    2.435483
     16          6           0        5.371628   -0.190945    0.973691
     17          6           0        4.063337   -0.265411    0.230852
     18          6           0        2.756857    0.030002    0.594019
     19          7           0        3.977227   -0.689637   -1.103879
     20          6           0        2.674816   -0.647556   -1.515018
     21          7           0        1.906327   -0.210201   -0.497657
     22          1           0       -4.019204   -3.120954    3.831299
     23          1           0       -4.046888   -2.155684    2.354683
     24          1           0       -2.777521   -1.888145    3.580939
     25          1           0       -3.134261   -4.491724    1.947721
     26          1           0       -1.884169   -4.220095    3.155380
     27          1           0       -2.027247   -0.956200    1.241433
     28          1           0       -0.492480   -4.839091    0.652636
     29          1           0        0.767405   -3.290243   -0.947931
     30          1           0       -2.887145    3.779500    2.142452
     31          1           0       -2.455321    4.960997    3.381726
     32          1           0       -1.585661    3.423826    3.313104
     33          1           0       -1.495791    5.676339    1.190098
     34          1           0       -0.215458    5.332743    2.347935
     35          1           0       -1.412780    1.929217    1.154219
     36          1           0        1.028882    5.054075   -0.279346
     37          1           0        1.666660    2.949457   -1.591853
     38          1           0        4.794822    1.286406    2.493943
     39          1           0        4.599728   -0.406035    3.018576
     40          1           0        6.210877    0.314504    2.912569
     41          1           0        5.852676   -1.179659    0.955680
     42          1           0        6.048383    0.491397    0.438529
     43          1           0        2.389906    0.388289    1.541003
     44          1           0        4.763956   -0.977099   -1.676853
     45          1           0        2.340720   -0.915847   -2.505100
     46          8           0       -1.888464    0.355960   -1.098082
     47          1           0       -2.490028   -0.385306   -1.303990
     48          1           0       -2.228166    1.223084   -1.390701
     49         27           0        0.000613    0.071913   -0.590982
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546158   0.000000
     3  C    2.532510   1.505097   0.000000
     4  C    3.005544   2.619246   1.381400   0.000000
     5  N    3.878673   2.582245   1.403623   2.203562   0.000000
     6  C    4.760946   3.714636   2.265599   2.212377   1.367921
     7  N    4.392060   3.762584   2.285227   1.412637   2.212531
     8  C    6.996054   7.943729   7.470552   6.317801   8.436194
     9  C    7.988941   8.733025   8.021616   6.757211   8.790439
    10  C    7.516437   8.028128   7.114964   5.791635   7.716974
    11  C    6.329434   6.738171   5.770054   4.429405   6.368664
    12  N    8.504637   8.820954   7.737837   6.404160   8.116846
    13  C    8.102704   8.197725   6.971317   5.658868   7.165315
    14  N    6.781980   6.881412   5.679220   4.344397   5.972262
    15  C    9.117435   8.696528   7.706298   7.197698   7.417591
    16  C    9.333896   8.739147   7.572830   7.047268   7.058788
    17  C    8.320901   7.722664   6.440864   5.800045   5.932908
    18  C    7.144553   6.699954   5.430776   4.637336   5.161468
    19  N    8.688882   7.957986   6.558954   5.926035   5.854333
    20  C    7.860676   7.173838   5.707417   4.949864   5.071559
    21  N    6.833980   6.329178   4.916591   4.005025   4.574891
    22  H    1.094294   2.175227   3.470687   4.088414   4.726151
    23  H    1.096229   2.199792   2.819199   2.966264   4.176423
    24  H    1.095796   2.196866   2.815029   2.978278   4.154885
    25  H    2.175775   1.098776   2.142409   3.310018   2.899274
    26  H    2.174292   1.098441   2.137546   3.317777   2.871080
    27  H    2.840611   3.028685   2.211737   1.076956   3.258463
    28  H    4.362845   2.884095   2.155143   3.186515   1.014987
    29  H    5.817137   4.692598   3.298387   3.261868   2.165981
    30  H    6.514040   7.510446   7.067841   5.905804   8.089608
    31  H    7.671714   8.733478   8.381967   7.287016   9.407172
    32  H    6.337169   7.256554   6.838005   5.774503   7.813637
    33  H    8.741794   9.522760   8.802285   7.502851   9.572037
    34  H    8.617725   9.332677   8.628205   7.408304   9.350647
    35  H    5.341471   5.881521   5.060204   3.759423   5.845815
    36  H    9.489821   9.824160   8.742078   7.414074   9.094004
    37  H    8.867455   8.813366   7.494665   6.236012   7.499968
    38  H    9.094825   8.843909   7.853451   7.185020   7.723580
    39  H    8.292986   7.855933   6.974140   6.596059   6.734416
    40  H   10.043388   9.609860   8.677839   8.235763   8.357932
    41  H    9.590187   8.844901   7.712207   7.365017   7.043280
    42  H   10.285233   9.724546   8.508332   7.892890   7.985247
    43  H    6.701945   6.439362   5.319601   4.505647   5.299083
    44  H    9.579834   8.764532   7.364071   6.810716   6.536339
    45  H    8.180629   7.434314   5.933885   5.199672   5.206420
    46  O    5.355700   5.400267   4.260136   2.981660   4.685938
    47  H    5.010283   4.978483   3.910875   2.815265   4.343394
    48  H    6.022691   6.229735   5.173080   3.880955   5.657696
    49  Co   5.683428   5.432562   4.063841   2.829690   4.138189
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344530   0.000000
     8  C    8.046027   6.760396   0.000000
     9  C    8.171186   6.884696   1.547375   0.000000
    10  C    6.952508   5.686163   2.529018   1.504261   0.000000
    11  C    5.629652   4.337919   2.995659   2.616424   1.381606
    12  N    7.162126   5.990136   3.876690   2.583917   1.403634
    13  C    6.091888   5.006034   4.756055   3.715999   2.266612
    14  N    4.990427   3.805110   4.381523   3.759857   2.284161
    15  C    6.735132   6.572576   8.270312   7.773855   6.885067
    16  C    6.188222   6.157634   8.795389   8.181960   7.071785
    17  C    4.922737   4.798139   7.964915   7.376911   6.122192
    18  C    4.182088   3.763896   6.705613   6.240348   4.985014
    19  N    4.676707   4.697547   8.645549   7.995778   6.610666
    20  C    3.774049   3.634977   7.977422   7.394750   5.941954
    21  N    3.382039   2.872013   6.736096   6.273506   4.870033
    22  H    5.733693   5.460682   7.674151   8.782608   8.430390
    23  H    4.884947   4.342371   6.680261   7.672048   7.206101
    24  H    4.864257   4.337387   6.203142   7.215408   6.818235
    25  H    4.113776   4.329377   8.800278   9.596537   8.867984
    26  H    4.089584   4.322128   8.442395   9.234206   8.554091
    27  H    3.236305   2.188085   5.366906   5.931513   5.108010
    28  H    2.120841   3.185614   9.405665   9.780761   8.710983
    29  H    1.077256   2.165153   8.801048   8.774238   7.464522
    30  H    7.738657   6.425752   1.096863   2.200330   2.815710
    31  H    9.081517   7.807021   1.094380   2.176735   3.468410
    32  H    7.510019   6.289897   1.096692   2.199334   2.810216
    33  H    8.911173   7.598653   2.176944   1.099124   2.140969
    34  H    8.723948   7.493362   2.176992   1.099012   2.140519
    35  H    5.307457   3.989976   2.826218   3.023400   2.211483
    36  H    8.109275   6.967702   4.364673   2.887978   2.155449
    37  H    6.311090   5.375723   5.813319   4.695513   3.300164
    38  H    6.995875   6.620989   7.441666   6.862402   6.057756
    39  H    6.218397   6.117097   8.096965   7.803541   6.954669
    40  H    7.724446   7.629542   9.131503   8.616478   7.811476
    41  H    6.253154   6.454064   9.719383   9.182788   8.050545
    42  H    7.019908   6.930247   9.189846   8.410186   7.302164
    43  H    4.517467   3.941024   5.967925   5.627877   4.532635
    44  H    5.367782   5.537860   9.613977   8.904127   7.512820
    45  H    3.851934   3.804550   8.520686   7.925465   6.435043
    46  O    3.926937   2.713201   5.412683   5.406999   4.256261
    47  H    3.744691   2.701147   6.110418   6.253183   5.180072
    48  H    4.892910   3.672908   5.068031   4.963017   3.883865
    49  Co   3.078085   1.943522   5.668755   5.431865   4.065599
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203816   0.000000
    13  C    2.213192   1.368945   0.000000
    14  N    1.411698   2.211812   1.344380   0.000000
    15  C    6.587419   6.555516   6.056066   6.067176   0.000000
    16  C    6.656107   6.544047   5.774369   5.833391   1.542473
    17  C    5.530390   5.621821   4.663701   4.572575   2.551582
    18  C    4.259997   4.704774   3.778355   3.419317   3.090783
    19  N    5.928637   5.978946   4.810076   4.740295   3.876512
    20  C    5.098802   5.404105   4.115807   3.834257   4.793497
    21  N    3.938539   4.563462   3.383123   2.830692   4.457290
    22  H    7.299307   9.479372   9.140482   7.829031   9.949710
    23  H    6.015942   8.215097   7.832967   6.503414   9.588254
    24  H    5.710361   7.849299   7.548825   6.273609   8.371203
    25  H    7.549882   9.637650   8.960616   7.634434   9.638830
    26  H    7.306298   9.326363   8.711535   7.437192   8.445599
    27  H    3.782443   5.901070   5.349474   4.009191   7.454613
    28  H    7.370451   9.085730   8.106681   6.944609   7.879525
    29  H    6.201285   7.483216   6.300280   5.354912   6.638926
    30  H    2.947932   4.178900   4.882061   4.328022   8.841302
    31  H    4.079112   4.727026   5.731399   5.451384   9.045633
    32  H    2.973467   4.143819   4.850880   4.324714   7.554057
    33  H    3.297807   2.911585   4.120873   4.323337   8.710172
    34  H    3.327437   2.868217   4.091765   4.327802   7.426885
    35  H    1.077205   3.258763   3.237710   2.188567   6.960214
    36  H    3.186881   1.014969   2.121366   3.184860   6.912843
    37  H    3.262909   2.168249   1.077721   2.165502   6.001761
    38  H    5.930307   5.717927   5.389107   5.521772   1.097104
    39  H    6.509517   6.831780   6.325451   6.106019   1.096810
    40  H    7.603868   7.447427   7.020357   7.113199   1.094356
    41  H    7.530809   7.560655   6.715798   6.674715   2.170493
    42  H    7.045193   6.587171   5.856633   6.154401   2.169798
    43  H    3.864257   4.487604   3.825538   3.373335   2.976375
    44  H    6.881511   6.781350   5.606679   5.648518   4.324869
    45  H    5.553944   5.855666   4.500598   4.221666   5.845227
    46  O    3.017613   4.635031   3.866455   2.703806   7.944570
    47  H    3.927693   5.607688   4.828715   3.664735   8.600708
    48  H    2.847722   4.256358   3.656220   2.684896   8.432298
    49  Co   2.826170   4.143625   3.082459   1.941752   6.042652
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506313   0.000000
    18  C    2.651414   1.387821   0.000000
    19  N    2.551341   1.403171   2.211343   0.000000
    20  C    3.697967   2.263203   2.216721   1.366412   0.000000
    21  N    3.764777   2.277382   1.404584   2.210428   1.347916
    22  H   10.243955   9.297571   8.143925   9.706194   8.916878
    23  H    9.719866   8.594158   7.359899   8.859874   7.901288
    24  H    8.722778   7.788048   6.574977   8.307260   7.565436
    25  H    9.581001   8.521431   7.548761   8.622146   7.779047
    26  H    8.581399   7.717851   6.794337   8.059863   7.440430
    27  H    7.443162   6.212381   4.927413   6.451764   5.459184
    28  H    7.489733   6.469306   5.854032   6.346778   5.683261
    29  H    5.873426   4.626262   4.166479   4.134057   3.308111
    30  H    9.237845   8.265877   6.950622   8.810872   7.994456
    31  H    9.674827   8.929516   7.697586   9.665816   9.041697
    32  H    8.181888   7.417676   6.145643   8.208291   7.618306
    33  H    9.035115   8.193195   7.093761   8.702983   8.043834
    34  H    7.975915   7.357272   6.326922   8.109420   7.683754
    35  H    7.110265   5.971336   4.615920   6.403872   5.520238
    36  H    6.923856   6.145335   5.384234   6.508672   6.061730
    37  H    5.492807   4.404735   3.806545   4.338184   3.736413
    38  H    2.196915   2.839856   3.056397   4.185394   4.930152
    39  H    2.196281   2.842340   3.076488   4.178824   4.931236
    40  H    2.172341   3.484226   4.169757   4.704183   5.747418
    41  H    1.099675   2.136108   3.343377   2.828287   4.060329
    42  H    1.099995   2.134548   3.327343   2.839639   4.061344
    43  H    3.089987   2.223553   1.076941   3.267554   3.239354
    44  H    2.830668   2.153301   3.193674   1.014828   2.121154
    45  H    4.670533   3.297865   3.266855   2.166276   1.078825
    46  O    7.569695   6.129935   4.954640   5.958157   4.690885
    47  H    8.187261   6.731768   5.595062   6.477503   5.175802
    48  H    8.083731   6.665438   5.496637   6.499822   5.249189
    49  Co   5.600455   4.158717   3.000477   4.081235   2.919390
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.894572   0.000000
    23  H    6.881971   1.764344   0.000000
    24  H    6.433419   1.767562   1.785098   0.000000
    25  H    7.051159   2.491988   2.540785   3.094073   0.000000
    26  H    6.617537   2.494665   3.095200   2.533213   1.759248
    27  H    4.365084   3.919370   2.599430   2.627684   3.771505
    28  H    5.338920   5.049127   4.767752   4.743886   2.962586
    29  H    3.314596   6.766190   5.947428   5.919717   5.005133
    30  H    6.772390   7.193750   6.051153   5.848373   8.277206
    31  H    7.798390   8.244136   7.364445   6.859610   9.584950
    32  H    6.318388   7.001772   6.173098   5.450624   8.180365
    33  H    7.005303   9.525541   8.318951   8.036192  10.327056
    34  H    6.582066   9.387963   8.411685   7.760521  10.256692
    35  H    4.280453   6.282072   5.006601   4.724801   6.694896
    36  H    5.341364  10.450439   9.202292   8.808230  10.649595
    37  H    3.352334   9.929226   8.618715   8.361275   9.536698
    38  H    4.419605   9.944868   9.489111   8.282495   9.826266
    39  H    4.433583   9.072888   8.846807   7.545641   8.812160
    40  H    5.516712  10.830558  10.565738   9.278452  10.552837
    41  H    4.315751  10.463834  10.045457   9.048438   9.629068
    42  H    4.304105  11.221243  10.610994   9.666103  10.556047
    43  H    2.179031   7.657476   6.968945   6.003815   7.382166
    44  H    3.185071  10.586773   9.760805   9.238412   9.374005
    45  H    2.171742   9.244516   8.121344   8.011343   7.911379
    46  O    3.883488   6.397482   4.784217   5.264947   5.859092
    47  H    4.473116   6.016091   4.352464   5.118957   5.277436
    48  H    4.466080   7.024797   5.362063   5.890564   6.680202
    49  Co   1.928741   6.775685   5.479179   5.381894   6.090914
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.786381   0.000000
    28  H    2.929792   4.216519   0.000000
    29  H    4.973191   4.248665   2.558917   0.000000
    30  H    8.125609   4.896746   9.068301   8.537416   0.000000
    31  H    9.201625   6.306927  10.360618   9.859760   1.765845
    32  H    7.651373   4.865332   8.749225   8.292892   1.786280
    33  H   10.097157   6.653996  10.576850   9.491723   2.537882
    34  H    9.731047   6.637600  10.315861   9.283568   3.097208
    35  H    6.483895   2.951408   6.848980   6.034484   2.563963
    36  H   10.309871   6.912026  10.052754   8.375142   4.777543
    37  H    9.303069   6.076728   8.388152   6.336967   5.947365
    38  H    8.681473   7.289630   8.298656   7.000878   8.084040
    39  H    7.523741   6.883147   7.154037   6.224028   8.622040
    40  H    9.281773   8.501416   8.752247   7.584790   9.765925
    41  H    8.598936   7.888268   7.331049   5.825656  10.118605
    42  H    9.617943   8.243543   8.440547   6.641671   9.672572
    43  H    6.489309   4.626947   6.035134   4.728519   6.301534
    44  H    8.835444   7.391703   6.926155   4.674867   9.785278
    45  H    7.797998   5.754761   5.778421   3.246205   8.424761
    46  O    6.247579   2.685955   5.657060   4.513422   4.818615
    47  H    5.912585   2.649390   5.258781   4.379076   5.420450
    48  H    7.100239   3.423124   6.628559   5.435036   4.410520
    49  Co   6.000748   2.920100   5.089959   3.466911   5.436637
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767460   0.000000
    33  H    2.497128   3.096619   0.000000
    34  H    2.494775   2.540270   1.760085   0.000000
    35  H    3.903892   2.631450   3.748213   3.800333   0.000000
    36  H    5.054877   4.732784   2.986712   2.920385   4.216818
    37  H    6.765613   5.904340   5.017592   4.974370   4.250265
    38  H    8.176513   6.778654   7.780960   6.441822   6.382977
    39  H    8.871901   7.281044   8.803065   7.521259   6.714125
    40  H    9.844440   8.403232   9.545099   8.173085   7.988695
    41  H   10.612077   9.059712  10.052842   9.009551   7.905149
    42  H   10.047524   8.668388   9.184936   8.143720   7.632071
    43  H    6.911885   5.306596   6.571549   5.646830   4.121224
    44  H   10.628648   9.197034   9.574553   8.989304   7.390109
    45  H    9.601773   8.252317   8.475271   8.314498   5.964375
    46  O    6.449525   5.381640   5.804859   6.280314   2.788238
    47  H    7.109157   6.053506   6.629670   7.155859   3.544047
    48  H    6.066272   5.232768   5.198882   5.909119   2.764072
    49  Co   6.761448   5.384559   6.068036   6.029947   2.914273
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561025   0.000000
    38  H    6.005728   5.407852   0.000000
    39  H    7.310269   6.412353   1.782599   0.000000
    40  H    7.713944   6.919733   1.767782   1.768111   0.000000
    41  H    7.978328   6.407984   3.093022   2.534544   2.488021
    42  H    6.821200   5.418857   2.535386   3.092027   2.485673
    43  H    5.189954   4.110652   2.738308   2.774434   4.060351
    44  H    7.230412   5.001830   4.745518   4.732879   4.982430
    45  H    6.504988   4.028518   5.988570   5.989493   6.770748
    46  O    5.590484   4.428199   7.644258   7.721667   9.038051
    47  H    6.558924   5.336812   8.383791   8.303592   9.694063
    48  H    5.149754   4.265032   8.026010   8.289505   9.516360
    49  Co   5.096704   3.472422   5.828910   5.865936   7.134501
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760164   0.000000
    43  H    3.846016   3.822373   0.000000
    44  H    2.855971   2.877685   4.225517   0.000000
    45  H    4.937654   4.938832   4.251370   2.561605   0.000000
    46  O    8.154833   8.085361   5.026954   6.809310   4.634996
    47  H    8.679735   8.758393   5.701420   7.287628   5.006022
    48  H    8.750925   8.507804   5.533387   7.335698   5.166395
    49  Co   6.181038   6.149096   3.217791   4.996896   3.180505
                   46         47         48         49
    46  O    0.000000
    47  H    0.976603   0.000000
    48  H    0.976180   1.631873   0.000000
    49  Co   1.976473   2.630727   2.632908   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.726529    1.864352    1.815164
      2          6           0       -5.028115    0.430597    1.321205
      3          6           0       -3.918183   -0.121849    0.467876
      4          6           0       -2.732716    0.458245    0.059924
      5          7           0       -3.891048   -1.410473   -0.087885
      6          6           0       -2.730098   -1.584294   -0.790159
      7          7           0       -1.997142   -0.459117   -0.722969
      8          6           0        1.691813    4.646907    1.731228
      9          6           0        2.918321    4.039300    1.009520
     10          6           0        2.547164    2.835116    0.187945
     11          6           0        1.310700    2.263723   -0.043358
     12          7           0        3.448644    2.027910   -0.523350
     13          6           0        2.769355    1.012605   -1.141196
     14          7           0        1.457821    1.128527   -0.869541
     15          6           0        2.570599   -3.493025    2.900552
     16          6           0        2.434462   -4.113892    1.495129
     17          6           0        1.726595   -3.223401    0.507744
     18          6           0        1.195585   -1.944944    0.605837
     19          7           0        1.484345   -3.611421   -0.818772
     20          6           0        0.837115   -2.605659   -1.479542
     21          7           0        0.648284   -1.573630   -0.633294
     22          1           0       -5.557184    2.226518    2.428619
     23          1           0       -4.610278    2.562966    0.978419
     24          1           0       -3.821577    1.891956    2.432473
     25          1           0       -5.969046    0.427811    0.753798
     26          1           0       -5.185635   -0.228346    2.185818
     27          1           0       -2.366863    1.444580    0.290422
     28          1           0       -4.625496   -2.104646    0.006500
     29          1           0       -2.464569   -2.490469   -1.308640
     30          1           0        0.933312    4.988586    1.016358
     31          1           0        2.001475    5.515991    2.319846
     32          1           0        1.235070    3.926527    2.420555
     33          1           0        3.378562    4.800231    0.363583
     34          1           0        3.679866    3.760032    1.751063
     35          1           0        0.354696    2.585622    0.334543
     36          1           0        4.451115    2.176790   -0.578565
     37          1           0        3.232848    0.249337   -1.744584
     38          1           0        3.148225   -2.560641    2.875126
     39          1           0        1.589815   -3.286736    3.346084
     40          1           0        3.095308   -4.188166    3.563180
     41          1           0        1.894642   -5.069022    1.570007
     42          1           0        3.434987   -4.354441    1.106446
     43          1           0        1.174818   -1.292502    1.462393
     44          1           0        1.755089   -4.500925   -1.225411
     45          1           0        0.544188   -2.649556   -2.516910
     46          8           0       -0.942551    1.706533   -1.971672
     47          1           0       -1.863799    1.733647   -2.294657
     48          1           0       -0.387508    2.428448   -2.323375
     49         27           0       -0.176459    0.105885   -1.101343
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2021336      0.1788533      0.1202411
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2198.2588337087 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13259 LenP2D=   52394.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.001540   -0.002406   -0.001728 Ang=   0.38 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  2.39D-03 DF= -4.25D-08 DXR=  1.18D-02 DFR=  1.39D-04 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX=  1.28D-03 DF= -5.29D-09 DXR=  6.37D-03 DFR=  4.05D-05 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Restarting incremental Fock formation.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=7.54D-05 Max=3.42D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=7.18D-06 Max=4.07D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.84D-06 Max=2.48D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.02D-06 Max=1.75D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.70D-06 Max=8.34D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.83D-06 Max=1.95D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.77D-06 Max=1.54D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.20D-06 Max=1.63D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.90D-06 Max=8.65D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.36D-06 Max=6.12D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.13D-06 Max=6.28D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.14D-06 Max=5.53D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=8.32D-07 Max=5.49D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=7.94D-07 Max=4.53D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.24D-07 Max=1.05D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.93D-07 Max=9.06D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.21D-07 Max=1.23D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.54D-07 Max=7.22D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.14D-07 Max=3.57D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=7.89D-08 Max=3.06D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=5.32D-08 Max=3.29D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.96D-08 Max=1.32D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.63D-08 Max=7.72D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.17D-08 Max=6.53D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.70D-09 Max=6.05D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=6.93D-09 Max=5.29D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=4.56D-09 Max=1.42D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    26 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -2.71D-05 DF=  0.00D+00 DXR=  2.71D-05 DFR=  0.00D+00 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=9.38D-08 Max=3.21D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=8.21D-08 Max=2.75D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.90D-08 Max=2.06D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=5.84D-08 Max=2.95D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=5.90D-08 Max=2.35D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=5.68D-08 Max=2.37D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.02D-08 Max=2.34D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.80D-08 Max=1.32D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.08D-08 Max=1.46D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.99D-08 Max=1.52D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.47D-08 Max=8.13D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.28D-08 Max=6.51D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.07D-08 Max=3.84D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=8.71D-09 Max=3.07D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.25D-09 Max=2.38D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.18D-09 Max=2.62D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.77D-09 Max=1.77D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.16D-09 Max=1.08D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.25D-09 Max=3.93D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=7.54D-10 Max=2.86D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.87D-10 Max=2.47D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.99D-10 Max=1.73D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.64D-10 Max=8.95D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.13D-10 Max=4.04D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=9.56D-11 Max=3.98D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=5.99D-11 Max=3.84D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=3.43D-11 Max=2.22D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=2.49D-11 Max=1.50D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=1.37D-11 Max=5.53D-10 NDo=     1
 Linear equations converged to 1.119D-10 1.119D-09 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54392198     a.u. after   11 cycles
            Convg  =    0.3686D-08                    80 Fock formations.
              S**2 =  0.7568                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7568,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13259 LenP2D=   52394.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000138319    0.000134200   -0.000339670
      3        6          -0.000258698   -0.000487935    0.000145746
      4        6           0.000159113    0.000733191   -0.000261658
      5        7          -0.000524855   -0.000287018   -0.000240463
      6        6           0.000025309    0.000273106   -0.000115267
      7        7           0.000612703   -0.000615382    0.000356755
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000355653   -0.000056449    0.000011074
     10        6           0.000009061    0.000258001   -0.000049065
     11        6           0.000037088   -0.000383499   -0.000039465
     12        7           0.000198434   -0.000003726   -0.000000790
     13        6           0.000092546   -0.000256298    0.000068513
     14        7          -0.000468539    0.000577208   -0.000138136
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000093745    0.000014706   -0.000038779
     17        6           0.000211350   -0.000157737   -0.000085488
     18        6          -0.000196961    0.000270371    0.000322761
     19        7          -0.000248615    0.000203606   -0.000089480
     20        6           0.000349505    0.000061555    0.000312946
     21        7          -0.000581165   -0.000784418   -0.000872297
     22        1           0.000144267    0.000002375    0.000144035
     23        1          -0.000276731    0.000210284   -0.000545940
     24        1           0.000306311    0.000561858    0.000490893
     25        1          -0.000172687   -0.000193315   -0.000387641
     26        1           0.000325936   -0.000288243    0.000460752
     27        1          -0.000275911   -0.000067158   -0.000047990
     28        1          -0.000048181   -0.000010904   -0.000010234
     29        1           0.000190340   -0.000032795    0.000021402
     30        1          -0.000159828   -0.000002489   -0.000113926
     31        1           0.000021928   -0.000004226   -0.000055732
     32        1           0.000058662   -0.000120734    0.000137023
     33        1          -0.000091446    0.000176690   -0.000089132
     34        1           0.000192679   -0.000071050    0.000058053
     35        1          -0.000000333   -0.000050492    0.000071961
     36        1          -0.000031588    0.000048001    0.000014961
     37        1          -0.000060413   -0.000087130   -0.000065152
     38        1           0.000019225    0.000021611   -0.000006962
     39        1          -0.000013305   -0.000019024    0.000028475
     40        1          -0.000019121   -0.000016742   -0.000004229
     41        1          -0.000049822   -0.000078849    0.000068287
     42        1           0.000020765   -0.000050777   -0.000022398
     43        1           0.000030805    0.000044057    0.000139841
     44        1          -0.000043249   -0.000012200    0.000001312
     45        1           0.000006981   -0.000022057    0.000025335
     46        8           0.000310084   -0.000853440   -0.000540708
     47        1          -0.000027078    0.000013160    0.000257660
     48        1           0.000055754    0.000271531    0.000230353
     49       27           0.000253107    0.001221854    0.000503984
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001221854 RMS     0.000274910

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000785534 RMS     0.000150339
 Search for a local minimum.
 Step number  45 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45
 DE= -1.29D-04 DEPred=-1.25D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 2.29D-01 DXNew= 8.3294D-01 6.8666D-01
 Trust test= 1.03D+00 RLast= 2.29D-01 DXMaxT set to 6.87D-01
 ITU=  1  1  0 -1 -1  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00143   0.00184   0.00226   0.00231   0.00247
     Eigenvalues ---    0.00295   0.00441   0.00512   0.00824   0.00965
     Eigenvalues ---    0.01259   0.01454   0.01483   0.01539   0.01735
     Eigenvalues ---    0.01819   0.01850   0.01871   0.01892   0.01933
     Eigenvalues ---    0.01966   0.02084   0.02121   0.02194   0.02261
     Eigenvalues ---    0.02281   0.02409   0.03280   0.03614   0.03942
     Eigenvalues ---    0.04001   0.04102   0.04268   0.04489   0.04785
     Eigenvalues ---    0.05033   0.05305   0.05321   0.05333   0.05370
     Eigenvalues ---    0.05410   0.05441   0.05528   0.05569   0.05613
     Eigenvalues ---    0.05712   0.06788   0.09178   0.09333   0.09478
     Eigenvalues ---    0.09575   0.09922   0.11898   0.12006   0.12178
     Eigenvalues ---    0.12885   0.13010   0.13236   0.13678   0.15908
     Eigenvalues ---    0.15955   0.15969   0.15992   0.15998   0.16000
     Eigenvalues ---    0.16002   0.16004   0.16006   0.16011   0.16016
     Eigenvalues ---    0.16027   0.16058   0.16083   0.16136   0.16149
     Eigenvalues ---    0.16291   0.16371   0.16442   0.21014   0.21893
     Eigenvalues ---    0.22321   0.22625   0.22812   0.23054   0.23432
     Eigenvalues ---    0.23488   0.23931   0.24172   0.24561   0.24909
     Eigenvalues ---    0.25536   0.27350   0.27890   0.28032   0.30737
     Eigenvalues ---    0.31725   0.32213   0.32256   0.33711   0.33721
     Eigenvalues ---    0.33785   0.33821   0.33984   0.34012   0.34025
     Eigenvalues ---    0.34043   0.34097   0.34134   0.34194   0.34241
     Eigenvalues ---    0.34319   0.34631   0.36016   0.36165   0.36197
     Eigenvalues ---    0.36332   0.36366   0.36470   0.38878   0.39880
     Eigenvalues ---    0.40083   0.42706   0.42848   0.42978   0.45286
     Eigenvalues ---    0.45424   0.45438   0.45573   0.45604   0.45814
     Eigenvalues ---    0.47399   0.49450   0.49838   0.50215   0.50665
     Eigenvalues ---    0.54319   0.54767   0.549221000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43
 RFO step:  Lambda=-1.84762590D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.93043    0.25511   -0.18554
 Iteration  1 RMS(Cart)=  0.04374847 RMS(Int)=  0.00074867
 Iteration  2 RMS(Cart)=  0.00128335 RMS(Int)=  0.00003652
 New curvilinear step failed, DQL= 6.83D-06 SP=-1.20D-01.
 ITry= 1 IFail=1 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03963426 RMS(Int)=  0.00061273
 Iteration  2 RMS(Cart)=  0.00104438 RMS(Int)=  0.00003317
 New curvilinear step failed, DQL= 4.48D-06 SP=-1.44D-01.
 ITry= 2 IFail=1 DXMaxC= 1.88D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03551227 RMS(Int)=  0.00049029
 Iteration  2 RMS(Cart)=  0.00083069 RMS(Int)=  0.00003087
 New curvilinear step failed, DQL= 2.81D-06 SP=-1.69D-01.
 ITry= 3 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03138518 RMS(Int)=  0.00038151
 Iteration  2 RMS(Cart)=  0.00064204 RMS(Int)=  0.00002950
 New curvilinear step failed, DQL= 1.67D-06 SP=-1.90D-01.
 ITry= 4 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02725666 RMS(Int)=  0.00028656
 Iteration  2 RMS(Cart)=  0.00047824 RMS(Int)=  0.00002886
 New curvilinear step failed, DQL= 9.18D-07 SP=-2.02D-01.
 ITry= 5 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02313226 RMS(Int)=  0.00020564
 Iteration  2 RMS(Cart)=  0.00033910 RMS(Int)=  0.00002873
 New curvilinear step failed, DQL= 4.58D-07 SP=-2.06D-01.
 ITry= 6 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01902140 RMS(Int)=  0.00013911
 Iteration  2 RMS(Cart)=  0.00022450 RMS(Int)=  0.00002888
 New curvilinear step failed, DQL= 1.99D-07 SP=-2.07D-01.
 ITry= 7 IFail=1 DXMaxC= 8.55D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01493749 RMS(Int)=  0.00008759
 Iteration  2 RMS(Cart)=  0.00013438 RMS(Int)=  0.00002911
 New curvilinear step failed, DQL= 1.55D-07 SP=-1.01D-01.
 ITry= 8 IFail=1 DXMaxC= 6.50D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01093197 RMS(Int)=  0.00005256
 Iteration  2 RMS(Cart)=  0.00006871 RMS(Int)=  0.00002926
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00002926
 ITry= 9 IFail=0 DXMaxC= 4.45D-02 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00014   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00424   0.00030   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00026   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00019   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95289  -0.00013   0.00000   0.00000   0.00000   7.95289
    Z8        5.10348  -0.00009   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52825  -0.00009   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00006   0.00000   0.00000   0.00000   4.60240
    R1        2.92182   0.00047   0.00005   0.00160   0.00035   2.92216
    R2        2.06792   0.00001   0.00007  -0.00013   0.00006   2.06797
    R3        2.07157   0.00062   0.00001   0.00063   0.00015   2.07172
    R4        2.07075   0.00079  -0.00003   0.00111   0.00019   2.07094
    R5        2.84422  -0.00018   0.00016  -0.00026   0.00010   2.84432
    R6        2.07639   0.00039   0.00007  -0.00003   0.00006   2.07645
    R7        2.07575   0.00063   0.00003   0.00069   0.00017   2.07592
    R8        2.61047   0.00037  -0.00028   0.00101  -0.00007   2.61040
    R9        2.65246  -0.00001   0.00024  -0.00080   0.00008   2.65254
   R10        2.66950  -0.00005   0.00072  -0.00030   0.00066   2.67016
   R11        2.03515   0.00007   0.00011   0.00021   0.00015   2.03530
   R12        2.58500   0.00033  -0.00056   0.00069  -0.00043   2.58456
   R13        1.91805   0.00000   0.00000  -0.00011  -0.00002   1.91803
   R14        2.54079   0.00000   0.00019  -0.00046   0.00010   2.54089
   R15        2.03572   0.00013   0.00004   0.00005   0.00005   2.03577
   R16        3.67272   0.00027   0.00337  -0.00204   0.00296   3.67569
   R17        2.92411  -0.00004  -0.00033   0.00037  -0.00027   2.92385
   R18        2.07277   0.00018  -0.00035  -0.00005  -0.00035   2.07242
   R19        2.06808  -0.00005   0.00007  -0.00013   0.00004   2.06812
   R20        2.07245   0.00019  -0.00032   0.00016  -0.00029   2.07216
   R21        2.84264   0.00012  -0.00003   0.00038   0.00006   2.84270
   R22        2.07704   0.00022  -0.00042  -0.00012  -0.00044   2.07660
   R23        2.07683   0.00014  -0.00034  -0.00022  -0.00038   2.07645
   R24        2.61086   0.00030  -0.00016   0.00073   0.00000   2.61086
   R25        2.65248   0.00014   0.00000   0.00011   0.00000   2.65249
   R26        2.66772  -0.00009  -0.00008   0.00051   0.00004   2.66777
   R27        2.03562   0.00006  -0.00012   0.00010  -0.00010   2.03552
   R28        2.58693   0.00006  -0.00037  -0.00023  -0.00043   2.58650
   R29        1.91801   0.00003  -0.00005   0.00003  -0.00004   1.91797
   R30        2.54051  -0.00022   0.00032  -0.00017   0.00030   2.54081
   R31        2.03660   0.00001  -0.00002  -0.00003  -0.00002   2.03657
   R32        3.66938   0.00011  -0.00127   0.00303  -0.00066   3.66872
   R33        2.91485  -0.00002   0.00008  -0.00005   0.00007   2.91492
   R34        2.07323   0.00001  -0.00003  -0.00001  -0.00003   2.07319
   R35        2.07267   0.00003  -0.00003   0.00013  -0.00002   2.07265
   R36        2.06803  -0.00002   0.00003  -0.00012   0.00003   2.06806
   R37        2.84652   0.00002  -0.00002   0.00014  -0.00001   2.84651
   R38        2.07809   0.00005  -0.00004   0.00006  -0.00003   2.07806
   R39        2.07869  -0.00001   0.00001  -0.00009  -0.00001   2.07868
   R40        2.62260   0.00027  -0.00019   0.00052  -0.00012   2.62249
   R41        2.65161  -0.00006   0.00000  -0.00006  -0.00001   2.65160
   R42        2.65428   0.00037  -0.00011   0.00119   0.00011   2.65438
   R43        2.03512   0.00013  -0.00010   0.00028  -0.00005   2.03508
   R44        2.58214  -0.00030   0.00012  -0.00064   0.00000   2.58214
   R45        1.91775  -0.00003   0.00002  -0.00006   0.00001   1.91776
   R46        2.54719  -0.00015   0.00007  -0.00060  -0.00005   2.54715
   R47        2.03868  -0.00002   0.00000  -0.00009  -0.00001   2.03867
   R48        3.64479  -0.00037   0.00056  -0.00167   0.00020   3.64500
   R49        1.84551  -0.00005  -0.00046  -0.00076  -0.00061   1.84490
   R50        1.84471   0.00015  -0.00028   0.00016  -0.00024   1.84447
   R51        3.73499  -0.00039   0.00289  -0.00251   0.00239   3.73738
    A1        1.91551  -0.00004  -0.00016   0.00004  -0.00014   1.91537
    A2        1.94743  -0.00026   0.00023  -0.00137  -0.00004   1.94739
    A3        1.94380   0.00025   0.00008   0.00057   0.00020   1.94401
    A4        1.87285   0.00018   0.00042   0.00161   0.00073   1.87358
    A5        1.87836  -0.00015  -0.00034  -0.00038  -0.00042   1.87794
    A6        1.90325   0.00003  -0.00024  -0.00040  -0.00033   1.90293
    A7        1.95806  -0.00017   0.00048  -0.00097   0.00028   1.95833
    A8        1.91173   0.00024   0.00018   0.00115   0.00042   1.91214
    A9        1.91005  -0.00007  -0.00012  -0.00077  -0.00027   1.90977
   A10        1.91538  -0.00012   0.00034  -0.00136   0.00007   1.91544
   A11        1.90904   0.00012  -0.00065   0.00128  -0.00039   1.90865
   A12        1.85683   0.00002  -0.00028   0.00077  -0.00013   1.85670
   A13        2.27332  -0.00010   0.00103  -0.00030   0.00098   2.27430
   A14        2.18428   0.00010  -0.00102   0.00015  -0.00100   2.18328
   A15        1.82555  -0.00001   0.00000   0.00013   0.00003   1.82558
   A16        1.91539  -0.00004   0.00006  -0.00040  -0.00003   1.91537
   A17        2.23054  -0.00013   0.00023  -0.00080   0.00007   2.23062
   A18        2.13705   0.00017  -0.00025   0.00123   0.00000   2.13705
   A19        1.91382  -0.00003   0.00003  -0.00003   0.00003   1.91385
   A20        2.18595  -0.00001  -0.00009  -0.00048  -0.00019   2.18576
   A21        2.18335   0.00004   0.00005   0.00053   0.00015   2.18350
   A22        1.90780  -0.00002   0.00031  -0.00009   0.00030   1.90810
   A23        2.16902  -0.00001   0.00000   0.00005   0.00000   2.16902
   A24        2.20636   0.00003  -0.00030   0.00004  -0.00030   2.20606
   A25        1.86219   0.00010  -0.00042   0.00037  -0.00034   1.86185
   A26        1.98986  -0.00054   0.00084  -0.00316   0.00023   1.99010
   A27        2.41019   0.00049  -0.00045   0.00463   0.00044   2.41063
   A28        1.94600  -0.00004  -0.00012  -0.00054  -0.00023   1.94577
   A29        1.91602  -0.00006   0.00038  -0.00001   0.00039   1.91641
   A30        1.94480   0.00007  -0.00009  -0.00004  -0.00010   1.94470
   A31        1.87427   0.00001   0.00017   0.00028   0.00022   1.87449
   A32        1.90315   0.00002  -0.00029   0.00016  -0.00027   1.90288
   A33        1.87697   0.00000  -0.00004   0.00019   0.00000   1.87697
   A34        1.95358   0.00015   0.00027   0.00099   0.00049   1.95407
   A35        1.91151  -0.00003  -0.00026   0.00014  -0.00024   1.91127
   A36        1.91169  -0.00002   0.00014  -0.00118  -0.00010   1.91159
   A37        1.91404   0.00001  -0.00041   0.00092  -0.00023   1.91382
   A38        1.91354  -0.00016   0.00026  -0.00107   0.00004   1.91358
   A39        1.85698   0.00005  -0.00002   0.00015   0.00001   1.85699
   A40        2.26963   0.00006   0.00088   0.00057   0.00102   2.27065
   A41        2.18789  -0.00002  -0.00086  -0.00048  -0.00099   2.18690
   A42        1.82565  -0.00004  -0.00001  -0.00010  -0.00003   1.82562
   A43        1.91482  -0.00013   0.00023  -0.00030   0.00017   1.91499
   A44        2.22930   0.00007   0.00013   0.00005   0.00012   2.22942
   A45        2.13898   0.00006  -0.00030   0.00031  -0.00026   2.13872
   A46        1.91404  -0.00003  -0.00011   0.00016  -0.00008   1.91396
   A47        2.18652  -0.00003  -0.00006  -0.00030  -0.00012   2.18641
   A48        2.18260   0.00006   0.00017   0.00013   0.00020   2.18280
   A49        1.90598   0.00001   0.00028   0.00015   0.00033   1.90631
   A50        2.17069   0.00010  -0.00018   0.00038  -0.00012   2.17057
   A51        2.20652  -0.00011  -0.00010  -0.00053  -0.00022   2.20630
   A52        1.86426   0.00020  -0.00040   0.00008  -0.00042   1.86384
   A53        1.98849   0.00015   0.00302  -0.00182   0.00261   1.99111
   A54        2.42121  -0.00035  -0.00315   0.00067  -0.00311   2.41811
   A55        1.94704  -0.00001  -0.00002  -0.00022  -0.00006   1.94698
   A56        1.94647   0.00002   0.00007  -0.00019   0.00004   1.94651
   A57        1.91594  -0.00001   0.00002  -0.00002   0.00000   1.91595
   A58        1.89692   0.00001  -0.00002   0.00010   0.00001   1.89694
   A59        1.87699   0.00000   0.00001   0.00060   0.00012   1.87711
   A60        1.87786  -0.00001  -0.00006  -0.00026  -0.00011   1.87775
   A61        1.98316  -0.00003   0.00015   0.00056   0.00021   1.98338
   A62        1.90804   0.00003   0.00000  -0.00060  -0.00011   1.90793
   A63        1.90678  -0.00002   0.00001   0.00019   0.00007   1.90685
   A64        1.90436  -0.00002   0.00009  -0.00064  -0.00003   1.90433
   A65        1.90191   0.00004  -0.00016   0.00025  -0.00009   1.90182
   A66        1.85524   0.00001  -0.00010   0.00022  -0.00007   1.85517
   A67        2.31592   0.00009  -0.00009   0.00146   0.00016   2.31608
   A68        2.13808  -0.00006   0.00011  -0.00135  -0.00011   2.13796
   A69        1.82916  -0.00003  -0.00002  -0.00009  -0.00004   1.82912
   A70        1.90738  -0.00018   0.00012  -0.00038   0.00005   1.90743
   A71        2.24169   0.00001   0.00012  -0.00011   0.00010   2.24178
   A72        2.13412   0.00017  -0.00025   0.00049  -0.00015   2.13397
   A73        1.91282   0.00011   0.00001   0.00021   0.00004   1.91287
   A74        2.18356  -0.00003   0.00002  -0.00009   0.00001   2.18356
   A75        2.18678  -0.00008  -0.00004  -0.00011  -0.00006   2.18673
   A76        1.90320   0.00014  -0.00009   0.00047  -0.00001   1.90320
   A77        2.16961  -0.00007   0.00006  -0.00028   0.00002   2.16962
   A78        2.21031  -0.00006   0.00003  -0.00018   0.00000   2.21032
   A79        1.87221  -0.00004  -0.00002  -0.00021  -0.00005   1.87216
   A80        2.22800  -0.00025   0.00035  -0.00285  -0.00028   2.22772
   A81        2.18250   0.00029  -0.00032   0.00302   0.00034   2.18284
   A82        1.97869   0.00014  -0.00032   0.00084  -0.00015   1.97854
   A83        2.13383   0.00011  -0.00144   0.00476  -0.00048   2.13334
   A84        2.13788  -0.00020   0.00134  -0.00342   0.00066   2.13853
   A85        2.73461   0.00016  -0.00441   0.00963  -0.00255   2.73206
   A86        1.67116  -0.00002   0.00118   0.00067   0.00141   1.67257
   A87        1.52884   0.00000  -0.00158  -0.00370  -0.00245   1.52639
   A88        1.64059   0.00003   0.00173   0.00392   0.00266   1.64325
   A89        1.52306   0.00000  -0.00038  -0.00003  -0.00055   1.52251
   A90        2.93052  -0.00009  -0.00022  -0.00816  -0.00186   2.92866
    D1        3.14027   0.00001  -0.00260   0.00043  -0.00252   3.13776
    D2        1.00876   0.00012  -0.00348   0.00201  -0.00308   1.00567
    D3       -1.02062   0.00000  -0.00318   0.00087  -0.00301  -1.02363
    D4        1.06665  -0.00002  -0.00317  -0.00074  -0.00331   1.06334
    D5       -1.06487   0.00009  -0.00405   0.00084  -0.00388  -1.06875
    D6       -3.09425  -0.00003  -0.00375  -0.00030  -0.00381  -3.09805
    D7       -1.06470  -0.00005  -0.00308   0.00035  -0.00300  -1.06771
    D8        3.08696   0.00006  -0.00396   0.00192  -0.00357   3.08339
    D9        1.05759  -0.00006  -0.00366   0.00079  -0.00350   1.05409
   D10       -0.02537  -0.00018  -0.00010  -0.04585  -0.00928  -0.03465
   D11        3.10644  -0.00016   0.00116  -0.04810  -0.00848   3.09796
   D12        2.10407  -0.00008   0.00069  -0.04600  -0.00851   2.09556
   D13       -1.04731  -0.00007   0.00195  -0.04825  -0.00771  -1.05501
   D14       -2.14824  -0.00006   0.00018  -0.04512  -0.00885  -2.15708
   D15        0.98357  -0.00004   0.00143  -0.04736  -0.00804   0.97553
   D16        3.12941  -0.00012   0.00132  -0.00302   0.00071   3.13011
   D17        0.00871  -0.00023  -0.00073  -0.00492  -0.00172   0.00699
   D18       -0.00392  -0.00013   0.00027  -0.00112   0.00003  -0.00389
   D19       -3.12462  -0.00024  -0.00178  -0.00303  -0.00239  -3.12701
   D20       -3.12837   0.00022  -0.00018   0.00376   0.00059  -3.12777
   D21        0.02543   0.00003   0.00047   0.00141   0.00076   0.02619
   D22        0.00551   0.00023   0.00083   0.00199   0.00123   0.00675
   D23       -3.12388   0.00004   0.00148  -0.00036   0.00140  -3.12248
   D24        0.00097  -0.00001  -0.00127  -0.00014  -0.00129  -0.00032
   D25       -2.96262  -0.00027  -0.00106  -0.00849  -0.00274  -2.96536
   D26        3.12299   0.00008   0.00067   0.00162   0.00098   3.12398
   D27        0.15941  -0.00017   0.00087  -0.00673  -0.00047   0.15894
   D28       -0.00516  -0.00025  -0.00167  -0.00217  -0.00211  -0.00727
   D29        3.13610  -0.00011   0.00107   0.00184   0.00143   3.13753
   D30        3.12426  -0.00006  -0.00232   0.00017  -0.00228   3.12198
   D31       -0.01767   0.00007   0.00042   0.00418   0.00126  -0.01641
   D32        0.00256   0.00016   0.00177   0.00141   0.00205   0.00461
   D33        2.89956   0.00031   0.00171   0.01135   0.00397   2.90353
   D34       -3.13870   0.00002  -0.00104  -0.00272  -0.00158  -3.14028
   D35       -0.24170   0.00018  -0.00110   0.00722   0.00034  -0.24136
   D36        0.31686   0.00002  -0.00634  -0.02083  -0.01046   0.30639
   D37        2.31086   0.00021  -0.00294   0.00292  -0.00241   2.30846
   D38       -1.03411   0.00012  -0.00332  -0.00650  -0.00466  -1.03878
   D39       -2.56800  -0.00022  -0.00614  -0.03169  -0.01243  -2.58042
   D40       -0.57399  -0.00002  -0.00273  -0.00794  -0.00437  -0.57836
   D41        2.36422  -0.00012  -0.00312  -0.01736  -0.00662   2.35759
   D42       -1.07040  -0.00011   0.00272   0.00020   0.00277  -1.06763
   D43        1.05627  -0.00002   0.00221   0.00213   0.00264   1.05890
   D44        3.08664   0.00001   0.00211   0.00171   0.00246   3.08909
   D45        3.13796  -0.00006   0.00234   0.00019   0.00238   3.14034
   D46       -1.01857   0.00004   0.00183   0.00213   0.00225  -1.01631
   D47        1.01181   0.00007   0.00173   0.00171   0.00207   1.01388
   D48        1.06052  -0.00006   0.00220  -0.00001   0.00219   1.06271
   D49       -3.09600   0.00003   0.00168   0.00192   0.00206  -3.09394
   D50       -1.06563   0.00006   0.00159   0.00151   0.00188  -1.06375
   D51        0.05357   0.00001   0.00603   0.00574   0.00717   0.06074
   D52       -3.08002   0.00007   0.00469   0.00826   0.00635  -3.07366
   D53       -2.07164  -0.00006   0.00646   0.00426   0.00730  -2.06434
   D54        1.07796   0.00000   0.00513   0.00677   0.00649   1.08445
   D55        2.17866  -0.00003   0.00657   0.00416   0.00740   2.18605
   D56       -0.95493   0.00002   0.00524   0.00667   0.00658  -0.94835
   D57       -3.12792   0.00000  -0.00066   0.00173  -0.00032  -3.12825
   D58       -0.00048  -0.00001   0.00184   0.00678   0.00316   0.00268
   D59        0.00692  -0.00005   0.00045  -0.00039   0.00036   0.00728
   D60        3.13437  -0.00006   0.00296   0.00466   0.00385   3.13821
   D61        3.12679  -0.00001  -0.00071  -0.00284  -0.00128   3.12551
   D62       -0.02259  -0.00004  -0.00008  -0.00298  -0.00069  -0.02328
   D63       -0.00847   0.00003  -0.00177  -0.00085  -0.00193  -0.01040
   D64        3.12534   0.00001  -0.00114  -0.00100  -0.00134   3.12400
   D65       -0.00297   0.00005   0.00102   0.00149   0.00134  -0.00163
   D66        3.02093  -0.00004  -0.00341  -0.00527  -0.00461   3.01633
   D67       -3.13128   0.00006  -0.00133  -0.00324  -0.00194  -3.13322
   D68       -0.10738  -0.00002  -0.00577  -0.01000  -0.00788  -0.11527
   D69        0.00699   0.00000   0.00250   0.00184   0.00286   0.00985
   D70       -3.13267  -0.00004   0.00026  -0.00022   0.00018  -3.13249
   D71       -3.12685   0.00002   0.00187   0.00198   0.00228  -3.12457
   D72        0.01668  -0.00001  -0.00037  -0.00007  -0.00040   0.01628
   D73       -0.00247  -0.00003  -0.00213  -0.00201  -0.00254  -0.00502
   D74       -2.98064   0.00001   0.00352   0.00769   0.00494  -2.97570
   D75        3.13713   0.00001   0.00017   0.00010   0.00021   3.13734
   D76        0.15896   0.00005   0.00581   0.00979   0.00769   0.16666
   D77       -0.25267   0.00014   0.00283   0.01496   0.00578  -0.24689
   D78       -2.25241  -0.00004  -0.00052  -0.00798  -0.00206  -2.25448
   D79        1.09947   0.00005  -0.00037  -0.00014  -0.00040   1.09906
   D80        2.71770   0.00011  -0.00325   0.00494  -0.00231   2.71540
   D81        0.71795  -0.00008  -0.00660  -0.01800  -0.01015   0.70781
   D82       -2.21335   0.00001  -0.00645  -0.01017  -0.00849  -2.22184
   D83       -1.05882  -0.00003   0.00026   0.00008   0.00026  -1.05856
   D84        3.09251   0.00000   0.00005   0.00096   0.00023   3.09273
   D85        1.06896  -0.00002   0.00017   0.00092   0.00033   1.06929
   D86        1.06600  -0.00001   0.00027  -0.00007   0.00026   1.06626
   D87       -1.06586   0.00001   0.00006   0.00081   0.00023  -1.06563
   D88       -3.08941   0.00000   0.00018   0.00077   0.00034  -3.08907
   D89       -3.13764  -0.00002   0.00024  -0.00052   0.00014  -3.13749
   D90        1.01369   0.00001   0.00003   0.00036   0.00012   1.01380
   D91       -1.00986  -0.00001   0.00015   0.00032   0.00022  -1.00964
   D92        0.02530  -0.00010  -0.00031  -0.02751  -0.00580   0.01950
   D93       -3.12502  -0.00011  -0.00029  -0.02353  -0.00498  -3.13000
   D94        2.15920  -0.00010  -0.00015  -0.02837  -0.00583   2.15338
   D95       -0.99112  -0.00011  -0.00013  -0.02438  -0.00501  -0.99612
   D96       -2.10518  -0.00008  -0.00031  -0.02832  -0.00597  -2.11115
   D97        1.02769  -0.00009  -0.00029  -0.02433  -0.00515   1.02254
   D98        3.13313   0.00006  -0.00031   0.00450   0.00060   3.13373
   D99       -0.00831  -0.00001   0.00045   0.00245   0.00094  -0.00737
   D100      -0.00085   0.00007  -0.00033   0.00103  -0.00011  -0.00096
   D101       3.14089   0.00000   0.00043  -0.00102   0.00023   3.14111
   D102      -3.13490  -0.00003   0.00110  -0.00266   0.00056  -3.13434
   D103      -0.00032   0.00000   0.00011  -0.00219  -0.00033  -0.00065
   D104       0.00006  -0.00004   0.00111   0.00038   0.00118   0.00124
   D105       3.13464  -0.00001   0.00013   0.00085   0.00030   3.13493
   D106       0.00135  -0.00007  -0.00057  -0.00208  -0.00099   0.00035
   D107      -3.10816  -0.00006  -0.00113  -0.00092  -0.00133  -3.10949
   D108      -3.14038  -0.00001  -0.00127  -0.00018  -0.00131   3.14150
   D109       0.03329   0.00000  -0.00183   0.00098  -0.00164   0.03165
   D110       0.00078  -0.00001  -0.00152  -0.00170  -0.00186  -0.00107
   D111       3.13122   0.00003  -0.00080  -0.00050  -0.00089   3.13033
   D112      -3.13378  -0.00004  -0.00053  -0.00217  -0.00097  -3.13474
   D113      -0.00334   0.00000   0.00019  -0.00096   0.00000  -0.00334
   D114      -0.00129   0.00005   0.00127   0.00229   0.00173   0.00044
   D115       3.10928   0.00003   0.00182   0.00104   0.00204   3.11132
   D116      -3.13140   0.00001   0.00053   0.00105   0.00074  -3.13066
   D117      -0.02083  -0.00001   0.00108  -0.00020   0.00105  -0.01979
   D118      -1.64095  -0.00023   0.00172  -0.02325  -0.00299  -1.64394
   D119       1.13045  -0.00005  -0.00192  -0.01054  -0.00394   1.12651
   D120       2.79936   0.00004   0.00416   0.00338   0.00485   2.80420
   D121       1.53807  -0.00021   0.00107  -0.02182  -0.00337   1.53469
   D122      -1.97372  -0.00004  -0.00258  -0.00911  -0.00431  -1.97803
   D123      -0.30481   0.00005   0.00350   0.00481   0.00447  -0.30034
   D124      -0.36628   0.00026   0.00806   0.02675   0.01346  -0.35283
   D125      -3.11077   0.00010   0.01224   0.01604   0.01540  -3.09537
   D126       1.49111   0.00000   0.00592   0.00123   0.00617   1.49729
   D127       3.06582   0.00001   0.00990   0.01710   0.01337   3.07919
   D128       0.32133  -0.00015   0.01409   0.00639   0.01531   0.33664
   D129      -1.35997  -0.00025   0.00777  -0.00841   0.00609  -1.35388
         Item               Value     Threshold  Converged?
 Maximum Force            0.000786     0.000015     NO 
 RMS     Force            0.000150     0.000010     NO 
 Maximum Displacement     0.044500     0.000060     NO 
 RMS     Displacement     0.010936     0.000040     NO 
 Predicted change in Energy=-1.449375D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384216   -2.648128    3.075850
      2          6           0       -2.511297   -3.719120    2.381473
      3          6           0       -1.611680   -3.125859    1.330658
      4          6           0       -1.488674   -1.821679    0.892311
      5          7           0       -0.673951   -3.843945    0.572180
      6          6           0       -0.017965   -2.992862   -0.273941
      7          7           0       -0.493633   -1.746217   -0.108053
      8          6           0       -2.046017    4.208490    2.700645
      9          6           0       -1.012431    4.863565    1.753806
     10          6           0       -0.413636    3.867291    0.798937
     11          6           0       -0.696537    2.527134    0.617862
     12          7           0        0.605523    4.141927   -0.126310
     13          6           0        0.920165    3.002639   -0.816537
     14          7           0        0.138768    1.995671   -0.388502
     15          6           0        5.226610    0.279540    2.435483
     16          6           0        5.371280   -0.202195    0.977284
     17          6           0        4.063963   -0.274392    0.232523
     18          6           0        2.757769    0.025537    0.592770
     19          7           0        3.978768   -0.702106   -1.101148
     20          6           0        2.677329   -0.656241   -1.514951
     21          7           0        1.908249   -0.215273   -0.499631
     22          1           0       -4.023304   -3.122315    3.827020
     23          1           0       -4.041810   -2.138907    2.361601
     24          1           0       -2.767703   -1.901446    3.589044
     25          1           0       -3.157810   -4.483340    1.928292
     26          1           0       -1.900523   -4.236506    3.133824
     27          1           0       -2.028394   -0.955682    1.236922
     28          1           0       -0.514255   -4.844424    0.633142
     29          1           0        0.754523   -3.296178   -0.960815
     30          1           0       -2.885411    3.776976    2.142155
     31          1           0       -2.457340    4.962346    3.379048
     32          1           0       -1.586034    3.425993    3.315881
     33          1           0       -1.494157    5.673643    1.188764
     34          1           0       -0.214996    5.331251    2.347736
     35          1           0       -1.423265    1.929979    1.142775
     36          1           0        1.039664    5.048299   -0.268188
     37          1           0        1.678403    2.943837   -1.580129
     38          1           0        4.800403    1.289190    2.485995
     39          1           0        4.594981   -0.398294    3.022470
     40          1           0        6.210305    0.312278    2.913936
     41          1           0        5.846575   -1.193785    0.967242
     42          1           0        6.052958    0.472256    0.438389
     43          1           0        2.390223    0.387628    1.538046
     44          1           0        4.765571   -0.993527   -1.672028
     45          1           0        2.344224   -0.925342   -2.505139
     46          8           0       -1.885539    0.354696   -1.109063
     47          1           0       -2.488991   -0.387013   -1.306124
     48          1           0       -2.222251    1.218884   -1.413168
     49         27           0        0.003041    0.070113   -0.595528
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546341   0.000000
     3  C    2.532944   1.505152   0.000000
     4  C    3.007314   2.619855   1.381363   0.000000
     5  N    3.878644   2.581659   1.403664   2.203592   0.000000
     6  C    4.761469   3.714213   2.265470   2.212419   1.367693
     7  N    4.393876   3.763117   2.285460   1.412985   2.212622
     8  C    6.996054   7.947664   7.473834   6.320099   8.441247
     9  C    7.987408   8.735161   8.023032   6.757327   8.793836
    10  C    7.513945   8.028589   7.114927   5.790407   7.718961
    11  C    6.328400   6.739389   5.770779   4.428880   6.371283
    12  N    8.501570   8.820408   7.736889   6.402175   8.117826
    13  C    8.099971   8.196599   6.969876   5.656564   7.165575
    14  N    6.780709   6.881456   5.678877   4.342949   5.973654
    15  C    9.117435   8.710190   7.718781   7.203578   7.435836
    16  C    9.329806   8.745029   7.578550   7.049037   7.069037
    17  C    8.318323   7.727754   6.445905   5.801827   5.941794
    18  C    7.144099   6.707084   5.437634   4.640496   5.172042
    19  N    8.686072   7.959395   6.560592   5.926233   5.858240
    20  C    7.860369   7.175318   5.708950   4.950630   5.074314
    21  N    6.834693   6.333253   4.920505   4.007135   4.580808
    22  H    1.094323   2.175304   3.470989   4.090051   4.725770
    23  H    1.096307   2.199986   2.818236   2.962761   4.177518
    24  H    1.095896   2.197251   2.817070   2.985740   4.154343
    25  H    2.176270   1.098810   2.142531   3.308128   2.901279
    26  H    2.174316   1.098529   2.137376   3.320450   2.867159
    27  H    2.843287   3.029816   2.211811   1.077036   3.258599
    28  H    4.362019   2.882906   2.155072   3.186479   1.014976
    29  H    5.817542   4.692052   3.298299   3.261925   2.165794
    30  H    6.511725   7.509241   7.066120   5.904060   8.089118
    31  H    7.672701   8.738760   8.386305   7.290074   9.413276
    32  H    6.339244   7.265113   6.846060   5.781110   7.823797
    33  H    8.739867   9.522663   8.801430   7.501184   9.572742
    34  H    8.616530   9.337203   8.631795   7.409786   9.356681
    35  H    5.342394   5.884769   5.062835   3.760579   5.850235
    36  H    9.486215   9.823322   8.740869   7.411872   9.094762
    37  H    8.864442   8.811519   7.492566   6.233256   7.499333
    38  H    9.101560   8.863129   7.870341   7.195125   7.744697
    39  H    8.290487   7.870067   6.987451   6.601095   6.755596
    40  H   10.042163   9.622995   8.689707   8.241057   8.375619
    41  H    9.579605   8.844851   7.713011   7.362454   7.049588
    42  H   10.283640   9.730862   8.514062   7.895847   7.993673
    43  H    6.702596   6.449934   5.329430   4.510416   5.313029
    44  H    9.575964   8.764276   7.364258   6.810084   6.538330
    45  H    8.181103   7.433724   5.933362   5.199730   5.205527
    46  O    5.364372   5.401055   4.259285   2.983222   4.682213
    47  H    5.011563   4.970091   3.901740   2.809274   4.332756
    48  H    6.037817   6.234319   5.174763   3.885666   5.654298
    49  Co   5.686946   5.435321   4.065926   2.831564   4.140255
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344583   0.000000
     8  C    8.051126   6.764408   0.000000
     9  C    8.174605   6.886573   1.547232   0.000000
    10  C    6.954806   5.686871   2.529344   1.504291   0.000000
    11  C    5.632595   4.339314   2.997672   2.617072   1.381609
    12  N    7.163501   5.989885   3.876438   2.583287   1.403635
    13  C    6.092662   5.005238   4.756352   3.715458   2.266363
    14  N    4.992309   3.805300   4.383228   3.760260   2.284321
    15  C    6.749456   6.579852   8.270312   7.771975   6.882050
    16  C    6.196559   6.161102   8.800024   8.186372   7.075152
    17  C    4.930387   4.801453   7.969926   7.381238   6.125622
    18  C    4.191255   3.768539   6.709441   6.242510   4.985919
    19  N    4.680353   4.698806   8.652493   8.002470   6.616867
    20  C    3.776839   3.636264   7.984163   7.400497   5.947309
    21  N    3.387659   2.875094   6.741489   6.277177   4.872859
    22  H    5.733881   5.462327   7.675877   8.782815   8.429328
    23  H    4.885351   4.340847   6.662401   7.653833   7.188879
    24  H    4.865687   4.343272   6.216221   7.225957   6.826760
    25  H    4.114606   4.328554   8.796620   9.591544   8.862222
    26  H    4.086997   4.323268   8.457350   9.246862   8.563531
    27  H    3.236455   2.188468   5.367631   5.929838   5.104933
    28  H    2.120704   3.185699   9.411489   9.785148   8.713873
    29  H    1.077281   2.165059   8.807347   8.779106   7.468374
    30  H    7.738894   6.425706   1.096676   2.199896   2.814616
    31  H    9.087366   7.811584   1.094402   2.176909   3.468840
    32  H    7.519798   6.298287   1.096541   2.199025   2.811453
    33  H    8.912180   7.598493   2.176466   1.098889   2.140654
    34  H    8.729426   7.496606   2.176643   1.098811   2.140424
    35  H    5.311903   3.992894   2.829557   3.024577   2.211505
    36  H    8.110418   6.967215   4.363562   2.886811   2.155369
    37  H    6.310958   5.374138   5.813405   4.694791   3.299901
    38  H    7.012124   6.630958   7.445929   6.863039   6.056316
    39  H    6.235173   6.124628   8.088812   7.793570   6.944462
    40  H    7.738078   7.636270   9.131967   8.615570   7.809477
    41  H    6.258597   6.454431   9.720199   9.184559   8.051897
    42  H    7.026419   6.933836   9.201666   8.422211   7.312530
    43  H    4.528839   3.947096   5.969158   5.626599   4.529454
    44  H    5.369749   5.538212   9.621798   8.912193   7.520466
    45  H    3.851339   3.804378   8.528226   7.932035   6.441431
    46  O    3.923189   2.711689   5.421380   5.411860   4.259728
    47  H    3.736552   2.695230   6.113025   6.253956   5.180491
    48  H    4.888304   3.671957   5.088444   4.977659   3.895967
    49  Co   3.079882   1.945089   5.673585   5.433943   4.066536
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203794   0.000000
    13  C    2.212992   1.368718   0.000000
    14  N    1.411721   2.212017   1.344537   0.000000
    15  C    6.590834   6.544865   6.044532   6.066805   0.000000
    16  C    6.663095   6.542305   5.770718   5.837394   1.542512
    17  C    5.537093   5.620804   4.660786   4.576681   2.551788
    18  C    4.265073   4.700415   3.771746   3.421036   3.091162
    19  N    5.936453   5.982788   4.812608   4.746732   3.876661
    20  C    5.105462   5.407690   4.118593   3.840028   4.793792
    21  N    3.943919   4.563075   3.381080   2.834023   4.457718
    22  H    7.299475   9.477556   9.138685   7.828617   9.953386
    23  H    6.000284   8.199773   7.820310   6.491150   9.579037
    24  H    5.721011   7.855244   7.553778   6.281398   8.366388
    25  H    7.544656   9.632201   8.955660   7.629714   9.656125
    26  H    7.316179   9.333107   8.715897   7.443488   8.466308
    27  H    3.779825   5.897587   5.345933   4.006130   7.456366
    28  H    7.373827   9.087638   8.107745   6.946732   7.903225
    29  H    6.205543   7.486254   6.302647   5.358205   6.657339
    30  H    2.945631   4.179203   4.882198   4.327000   8.838721
    31  H    4.081034   4.726707   5.731573   5.453015   9.047767
    32  H    2.979674   4.142965   4.851508   4.329343   7.555619
    33  H    3.295853   2.912770   4.121218   4.322232   8.707431
    34  H    3.329778   2.865074   4.089455   4.328769   7.425534
    35  H    1.077153   3.258722   3.237462   2.188395   6.972509
    36  H    3.186809   1.014947   2.121247   3.185063   6.897928
    37  H    3.262690   2.167967   1.077709   2.165518   5.984430
    38  H    5.936226   5.706072   5.375767   5.522018   1.097086
    39  H    6.506952   6.814998   6.309405   6.101117   1.096799
    40  H    7.608023   7.437936   7.009997   7.113612   1.094370
    41  H    7.535225   7.558723   6.712775   6.677554   2.170432
    42  H    7.057650   6.592414   5.858604   6.162969   2.169879
    43  H    3.866821   4.477722   3.813582   3.371414   2.976939
    44  H    6.890086   6.787351   5.611449   5.655975   4.324917
    45  H    5.560481   5.861665   4.506479   4.228061   5.845480
    46  O    3.019185   4.638352   3.868998   2.703669   7.946830
    47  H    3.925158   5.610639   4.832368   3.663923   8.600838
    48  H    2.857342   4.265734   3.662312   2.688448   8.436825
    49  Co   2.828193   4.142803   3.080531   1.941406   6.042893
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506307   0.000000
    18  C    2.651444   1.387760   0.000000
    19  N    2.551251   1.403167   2.211258   0.000000
    20  C    3.697941   2.263234   2.216704   1.366411   0.000000
    21  N    3.764842   2.277421   1.404640   2.210402   1.347891
    22  H   10.242378   9.297040   8.145692   9.704504   8.917212
    23  H    9.709452   8.585624   7.351725   8.853513   7.897645
    24  H    8.715033   7.783650   6.574326   8.303685   7.566352
    25  H    9.590516   8.529061   7.556961   8.625890   7.781482
    26  H    8.591010   7.725995   6.806001   8.061826   7.442187
    27  H    7.442468   6.212068   4.927989   6.451114   5.459515
    28  H    7.503882   6.481186   5.867222   6.352465   5.686950
    29  H    5.885865   4.637633   4.178566   4.140611   3.312631
    30  H    9.239247   8.267652   6.951214   8.814655   7.998244
    31  H    9.681336   8.935964   7.702779   9.673762   9.049010
    32  H    8.187613   7.424446   6.151996   8.216956   7.627439
    33  H    9.039050   8.196719   7.094729   8.709006   8.048528
    34  H    7.981457   7.362530   6.329917   8.116888   7.689990
    35  H    7.123160   5.983100   4.627143   6.414439   5.528735
    36  H    6.919667   6.142323   5.377850   6.511475   6.064498
    37  H    5.484089   4.397000   3.795128   4.337512   3.736665
    38  H    2.196893   2.839942   3.058345   4.184249   4.929474
    39  H    2.196334   2.842734   3.075455   4.180460   4.932759
    40  H    2.172387   3.484386   4.170137   4.704215   5.747607
    41  H    1.099661   2.136071   3.341810   2.829962   4.061324
    42  H    1.099989   2.134471   3.328913   2.837528   4.060038
    43  H    3.090154   2.223526   1.076916   3.267468   3.239272
    44  H    2.830538   2.153306   3.193598   1.014835   2.121129
    45  H    4.670469   3.297883   3.266838   2.166278   1.078817
    46  O    7.571288   6.131246   4.956298   5.958774   4.691109
    47  H    8.187306   6.732111   5.595041   6.478673   5.177544
    48  H    8.086745   6.667433   5.499860   6.499246   5.247127
    49  Co   5.600525   4.158778   3.000427   4.081468   2.919717
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.896463   0.000000
    23  H    6.876788   1.764904   0.000000
    24  H    6.436223   1.767395   1.785035   0.000000
    25  H    7.055222   2.491312   2.542751   3.094585   0.000000
    26  H    6.624127   2.495624   3.095378   2.532140   1.759262
    27  H    4.365888   3.922062   2.592059   2.640743   3.768016
    28  H    5.346096   5.047766   4.769805   4.740939   2.965835
    29  H    3.322010   6.766182   5.948322   5.920521   5.006260
    30  H    6.774678   7.192620   6.031839   5.861043   8.267573
    31  H    7.804503   8.247100   7.346668   6.874014   9.582084
    32  H    6.326686   7.005846   6.157077   5.463750   8.182507
    33  H    7.007594   9.525011   8.300723   8.047685  10.318863
    34  H    6.586319   9.389050   8.393328   7.769753  10.254867
    35  H    4.289358   6.284190   4.989804   4.740418   6.690018
    36  H    5.339775  10.448124   9.186571   8.813242  10.644033
    37  H    3.346683   9.926979   8.607692   8.364507   9.532100
    38  H    4.420625   9.955779   9.484306   8.286924   9.847146
    39  H    4.433646   9.074272   8.835193   7.535887   8.831228
    40  H    5.517104  10.833139  10.555532   9.271515  10.570289
    41  H    4.315044  10.455241  10.030835   9.032188   9.634507
    42  H    4.304787  11.222068  10.602889   9.662565  10.564847
    43  H    2.178971   7.661098   6.959358   6.004220   7.393192
    44  H    3.185041  10.583742   9.754590   9.233278   9.376623
    45  H    2.171712   9.244908   8.120303   8.013965   7.911196
    46  O    3.884469   6.405042   4.786760   5.285887   5.852418
    47  H    4.473885   6.015410   4.351159   5.131652   5.262002
    48  H    4.466810   7.039131   5.369771   5.920819   6.675027
    49  Co   1.928849   6.779526   5.475874   5.392097   6.090532
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.791886   0.000000
    28  H    2.923134   4.216573   0.000000
    29  H    4.969865   4.248835   2.558821   0.000000
    30  H    8.134452   4.894076   9.067968   8.538563   0.000000
    31  H    9.218952   6.308388  10.367658   9.866798   1.765857
    32  H    7.671111   4.869992   8.760456   8.303970   1.785834
    33  H   10.107395   6.650990  10.578216   9.493942   2.538087
    34  H    9.746841   6.636855  10.323457   9.290803   3.096635
    35  H    6.497507   2.949929   6.854091   6.039915   2.558912
    36  H   10.316297   6.908409  10.054502   8.378027   4.778308
    37  H    9.305235   6.073085   8.388285   6.338367   5.947933
    38  H    8.709501   7.296033   8.324655   7.019633   8.085731
    39  H    7.545584   6.882438   7.182009   6.246072   8.611858
    40  H    9.301899   8.502721   8.775723   7.602645   9.763802
    41  H    8.600567   7.883182   7.341590   5.836647  10.116149
    42  H    9.627859   8.245296   8.451823   6.650736   9.680828
    43  H    6.506891   4.628102   6.052207   4.742389   6.299598
    44  H    8.834588   7.390628   6.929631   4.679373   9.789955
    45  H    7.796126   5.755322   5.777449   3.245450   8.429603
    46  O    6.251516   2.690938   5.652128   4.507859   4.825159
    47  H    5.905762   2.646246   5.246794   4.370683   5.420939
    48  H    7.109144   3.433554   6.623318   5.426932   4.429892
    49  Co   6.006545   2.921790   5.092141   3.468440   5.438649
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767356   0.000000
    33  H    2.496199   3.095964   0.000000
    34  H    2.495557   2.539106   1.759744   0.000000
    35  H    3.907107   2.643282   3.744617   3.805325   0.000000
    36  H    5.053589   4.729874   2.988982   2.915011   4.216723
    37  H    6.765515   5.904230   5.018341   4.971200   4.249995
    38  H    8.183182   6.785367   7.779956   6.442950   6.399133
    39  H    8.865599   7.274352   8.792525   7.511247   6.721115
    40  H    9.847210   8.404742   9.543542   8.172832   8.001585
    41  H   10.614602   9.061022  10.054699   9.012463   7.914498
    42  H   10.061489   8.680940   9.196544   8.157370   7.649512
    43  H    6.914926   5.310647   6.569045   5.646430   4.132526
    44  H   10.637493   9.206209   9.582248   8.998187   7.400790
    45  H    9.609555   8.262282   8.480842   8.321356   5.971106
    46  O    6.457595   5.394691   5.807269   6.285401   2.786752
    47  H    7.111082   6.059478   6.629156   7.156835   3.535722
    48  H    6.085566   5.257376   5.210091   5.923262   2.770718
    49  Co   6.766438   5.393163   6.068348   6.032406   2.918073
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560846   0.000000
    38  H    5.988287   5.386846   0.000000
    39  H    7.289313   6.392198   1.782584   0.000000
    40  H    7.700087   6.903613   1.767856   1.768040   0.000000
    41  H    7.974728   6.401771   3.092935   2.534415   2.488000
    42  H    6.824407   5.414782   2.535540   3.092092   2.485696
    43  H    5.177677   4.094375   2.742333   2.771669   4.061008
    44  H    7.235800   5.004188   4.743540   4.735158   4.982314
    45  H    6.510776   4.033548   5.987352   5.991506   6.770869
    46  O    5.594085   4.430263   7.648499   7.722286   9.040410
    47  H    6.562875   5.341986   8.386005   8.301777   9.694105
    48  H    5.159020   4.268306   8.032813   8.292454   9.521228
    49  Co   5.095495   3.469088   5.830661   5.864744   7.134782
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760106   0.000000
    43  H    3.843573   3.825185   0.000000
    44  H    2.859094   2.873978   4.225453   0.000000
    45  H    4.939226   4.936836   4.251276   2.561571   0.000000
    46  O    8.154411   8.088767   5.028957   6.809692   4.634481
    47  H    8.677599   8.760512   5.700535   7.289062   5.008732
    48  H    8.751758   8.512626   5.538553   7.334264   5.161666
    49  Co   6.179528   6.150788   3.217389   4.997187   3.180987
                   46         47         48         49
    46  O    0.000000
    47  H    0.976279   0.000000
    48  H    0.976051   1.631415   0.000000
    49  Co   1.977736   2.631375   2.634414   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.724296    1.851762    1.830649
      2          6           0       -5.030953    0.424151    1.321671
      3          6           0       -3.919847   -0.126501    0.468613
      4          6           0       -2.733353    0.453161    0.063165
      5          7           0       -3.893860   -1.413776   -0.090423
      6          6           0       -2.732037   -1.587826   -0.790748
      7          7           0       -1.998109   -0.463334   -0.721678
      8          6           0        1.684657    4.655205    1.726793
      9          6           0        2.910035    4.049286    1.002059
     10          6           0        2.539668    2.842621    0.183718
     11          6           0        1.303776    2.270809   -0.049615
     12          7           0        3.443042    2.033265   -0.522715
     13          6           0        2.765658    1.015174   -1.137557
     14          7           0        1.452914    1.132976   -0.871838
     15          6           0        2.593344   -3.481091    2.898564
     16          6           0        2.445436   -4.108870    1.497365
     17          6           0        1.734488   -3.221093    0.509760
     18          6           0        1.203773   -1.942422    0.605777
     19          7           0        1.487281   -3.613287   -0.814608
     20          6           0        0.838844   -2.609087   -1.476568
     21          7           0        0.651901   -1.574938   -0.632531
     22          1           0       -5.557324    2.213411    2.441237
     23          1           0       -4.596893    2.556910    1.000936
     24          1           0       -3.823969    1.868489    2.455246
     25          1           0       -5.969319    0.431101    0.750004
     26          1           0       -5.195715   -0.241967    2.179521
     27          1           0       -2.367320    1.439246    0.294818
     28          1           0       -4.629854   -2.106728    0.000718
     29          1           0       -2.467653   -2.492724   -1.312088
     30          1           0        0.921962    4.991075    1.013922
     31          1           0        1.993418    5.527622    2.310977
     32          1           0        1.233477    3.935754    2.420500
     33          1           0        3.365872    4.810116    0.353284
     34          1           0        3.674707    3.773578    1.741416
     35          1           0        0.346337    2.595712    0.321879
     36          1           0        4.445527    2.182512   -0.576263
     37          1           0        3.230863    0.249782   -1.736902
     38          1           0        3.174168   -2.551004    2.864238
     39          1           0        1.616382   -3.268847    3.349638
     40          1           0        3.119900   -4.174705    3.561349
     41          1           0        1.902458   -5.061461    1.581036
     42          1           0        3.442368   -4.355475    1.103297
     43          1           0        1.186278   -1.287134    1.460201
     44          1           0        1.756339   -4.504150   -1.219406
     45          1           0        0.543026   -2.655858   -2.512981
     46          8           0       -0.948731    1.699118   -1.977013
     47          1           0       -1.873403    1.725711   -2.289094
     48          1           0       -0.396470    2.416686   -2.341402
     49         27           0       -0.176395    0.102645   -1.101678
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020047      0.1787202      0.1201619
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.7552773684 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13259 LenP2D=   52391.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000442   -0.000522   -0.001045 Ang=   0.14 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.21D-05 Max=9.30D-04 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.28D-05 Max=3.11D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=8.27D-06 Max=4.23D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=6.67D-06 Max=3.07D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.23D-06 Max=4.29D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.67D-06 Max=2.34D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.08D-06 Max=3.39D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.01D-06 Max=2.72D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.44D-06 Max=1.88D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.09D-06 Max=9.76D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.19D-06 Max=1.35D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.51D-06 Max=9.46D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.47D-06 Max=7.49D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.17D-06 Max=7.63D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.19D-06 Max=5.66D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=6.80D-07 Max=2.35D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.26D-07 Max=2.30D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.72D-07 Max=1.80D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.32D-07 Max=9.17D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.09D-07 Max=3.03D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.75D-08 Max=1.26D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=4.01D-08 Max=2.18D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.70D-08 Max=1.39D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.46D-08 Max=4.33D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=8.33D-09 Max=3.95D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=5.02D-09 Max=2.27D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=4.06D-09 Max=1.34D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    26 iterations.
     Minimum is close to point  2 DX=  1.22D-05 DF=  0.00D+00 DXR=  1.22D-05 DFR=  0.00D+00 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.89D-08 Max=5.86D-07 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.52D-08 Max=4.32D-07 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.15D-08 Max=4.09D-07 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.04D-08 Max=5.78D-07 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=8.09D-09 Max=3.85D-07 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.11D-09 Max=3.82D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.81D-09 Max=3.95D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.82D-09 Max=3.53D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.22D-09 Max=2.70D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=4.54D-09 Max=2.66D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.84D-09 Max=2.83D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.18D-09 Max=1.67D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.27D-09 Max=1.23D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.67D-09 Max=8.14D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.39D-09 Max=5.46D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.77D-10 Max=4.52D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=7.87D-10 Max=2.89D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.89D-10 Max=3.09D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.69D-10 Max=1.29D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.91D-10 Max=7.83D-09 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.52D-10 Max=8.56D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.14D-10 Max=5.12D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.60D-11 Max=2.46D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.65D-11 Max=1.15D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.24D-11 Max=7.11D-10 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.22D-11 Max=3.37D-10 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=6.90D-12 Max=3.37D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=4.62D-12 Max=3.59D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=2.57D-12 Max=1.55D-10 NDo=     1
 Linear equations converged to 2.488D-11 2.488D-10 after    28 iterations.
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.85D-08 Max=8.84D-07 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.29D-08 Max=6.51D-07 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.73D-08 Max=6.17D-07 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.56D-08 Max=8.73D-07 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.22D-08 Max=5.80D-07 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.07D-08 Max=5.77D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.03D-08 Max=5.96D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.78D-09 Max=5.33D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.37D-09 Max=4.07D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=6.84D-09 Max=4.01D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.79D-09 Max=4.27D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.80D-09 Max=2.53D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.42D-09 Max=1.85D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.52D-09 Max=1.23D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.09D-09 Max=8.23D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.47D-09 Max=6.81D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.19D-09 Max=4.36D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=8.87D-10 Max=4.66D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.05D-10 Max=1.94D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.88D-10 Max=1.18D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.29D-10 Max=1.29D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.72D-10 Max=7.73D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.44D-11 Max=3.70D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=3.99D-11 Max=1.75D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.38D-11 Max=1.08D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.84D-11 Max=5.10D-10 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.04D-11 Max=5.02D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=6.89D-12 Max=5.38D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=3.81D-12 Max=2.34D-10 NDo=     1
 Linear equations converged to 3.750D-11 3.750D-10 after    28 iterations.
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  3 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00
 DE= 0.000D+00 5.866D-11 1.519D-10
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  4 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00
 DE= 0.000D+00 5.866D-11 1.519D-10 2.042D-10
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  5 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00
 DE= 0.000D+00 5.866D-11 1.519D-10 2.042D-10 5.189D-10
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  6 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01
 DE= 0.000D+00 5.866D-11 1.519D-10 2.042D-10 5.189D-10 2.130D-09
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  7 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01
 DE= 0.000D+00 5.866D-11 1.519D-10 2.042D-10 5.189D-10 2.130D-09 8.697D-09
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  8 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01
 DE= 0.000D+00 5.866D-11 1.519D-10 2.042D-10 5.189D-10 2.130D-09 8.697D-09 3.569D-08
 Restarting incremental Fock formation.
 QCLLim is confused:  Bigger=T Turned=T
 NLin= 11 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00 4.000D+00 8.000D+00 1.600D+01 3.200D+01 6.400D+01 1.280D+02 2.560D+02 5.120D+02
 DE= 0.000D+00 5.866D-11 1.519D-10 2.042D-10 5.189D-10 2.130D-09 8.697D-09 3.569D-08 1.447D-07 5.832D-07 2.342D-06
 Search did not lower the energy significantly.
 No lower point found -- using Newton-Raphson step.
 SCF Done:  E(UB3LYP) =  -1135.54393384     a.u. after    5 cycles
            Convg  =    0.2063D-08                   109 Fock formations.
              S**2 =  0.7568                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7568,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13259 LenP2D=   52391.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000209681    0.000240454   -0.000191231
      3        6          -0.000322839   -0.000625401    0.000086713
      4        6           0.000132684    0.000836160   -0.000481688
      5        7          -0.000467509   -0.000292105   -0.000032739
      6        6          -0.000114892    0.000358619   -0.000525051
      7        7           0.000882088   -0.000533528    0.000579442
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000395314   -0.000167206    0.000019464
     10        6          -0.000070406    0.000303796   -0.000128212
     11        6          -0.000180053   -0.000466439   -0.000077229
     12        7           0.000348964   -0.000079229    0.000188962
     13        6          -0.000111842   -0.000233973   -0.000341615
     14        7           0.000147990    0.000801074    0.000015523
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000111007    0.000016876   -0.000025741
     17        6           0.000222435   -0.000251206   -0.000056838
     18        6          -0.000242780    0.000262919    0.000339938
     19        7          -0.000239821    0.000352944   -0.000180672
     20        6           0.000336962   -0.000175948    0.000371332
     21        7          -0.000607309   -0.000502056   -0.000826808
     22        1           0.000094266    0.000014052    0.000076768
     23        1          -0.000319602    0.000156178   -0.000474557
     24        1           0.000330264    0.000503134    0.000408806
     25        1          -0.000190632   -0.000138678   -0.000393825
     26        1           0.000282510   -0.000278107    0.000426025
     27        1          -0.000175898   -0.000072646    0.000033744
     28        1           0.000008286   -0.000009159    0.000034201
     29        1           0.000228151   -0.000032170    0.000073818
     30        1          -0.000295817   -0.000019048   -0.000150798
     31        1           0.000029540    0.000002432   -0.000093072
     32        1           0.000102791   -0.000203287    0.000178520
     33        1          -0.000151554    0.000296789   -0.000178890
     34        1           0.000297560   -0.000028093    0.000112589
     35        1           0.000038895   -0.000079811    0.000142465
     36        1           0.000022554    0.000045014    0.000042292
     37        1          -0.000033737   -0.000102314   -0.000051763
     38        1           0.000017842    0.000029947   -0.000004816
     39        1          -0.000022754   -0.000026807    0.000029798
     40        1          -0.000025740   -0.000013669   -0.000012820
     41        1          -0.000049412   -0.000091189    0.000065564
     42        1           0.000022317   -0.000042037   -0.000013880
     43        1           0.000029886    0.000020850    0.000168834
     44        1          -0.000041581    0.000019293   -0.000005557
     45        1           0.000004817   -0.000040933    0.000027983
     46        8           0.000686402   -0.000717796   -0.000373972
     47        1          -0.000182205   -0.000239669    0.000122539
     48        1           0.000028474    0.000414000    0.000282835
     49       27          -0.000505199    0.000879042    0.000559733
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000882088 RMS     0.000290099

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000720041 RMS     0.000157507
 Search for a local minimum.
 Step number  46 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46
 DE= -1.19D-05 DEPred=-1.45D-05 R= 8.18D-01
 TightC=F SS=  1.41D+00  RLast= 5.48D-02 DXNew= 1.1548D+00 1.6431D-01
 Trust test= 8.18D-01 RLast= 5.48D-02 DXMaxT set to 6.87D-01
 ITU=  1  1  1  0 -1 -1  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00157   0.00184   0.00231   0.00242   0.00256
     Eigenvalues ---    0.00314   0.00434   0.00514   0.00829   0.00998
     Eigenvalues ---    0.01282   0.01454   0.01485   0.01528   0.01764
     Eigenvalues ---    0.01823   0.01853   0.01869   0.01891   0.01942
     Eigenvalues ---    0.01960   0.02082   0.02131   0.02197   0.02264
     Eigenvalues ---    0.02285   0.02397   0.03346   0.03610   0.03973
     Eigenvalues ---    0.03987   0.04111   0.04371   0.04477   0.04707
     Eigenvalues ---    0.04896   0.05171   0.05306   0.05323   0.05335
     Eigenvalues ---    0.05393   0.05425   0.05493   0.05569   0.05622
     Eigenvalues ---    0.05661   0.06780   0.09043   0.09337   0.09438
     Eigenvalues ---    0.09572   0.09922   0.11846   0.11916   0.12182
     Eigenvalues ---    0.12894   0.12989   0.13245   0.13644   0.15910
     Eigenvalues ---    0.15961   0.15973   0.15993   0.15998   0.16000
     Eigenvalues ---    0.16002   0.16006   0.16007   0.16010   0.16015
     Eigenvalues ---    0.16027   0.16055   0.16080   0.16119   0.16165
     Eigenvalues ---    0.16291   0.16378   0.16438   0.21109   0.21899
     Eigenvalues ---    0.22324   0.22616   0.22812   0.23049   0.23434
     Eigenvalues ---    0.23490   0.23967   0.24168   0.24552   0.24841
     Eigenvalues ---    0.25558   0.27319   0.27880   0.28026   0.30642
     Eigenvalues ---    0.31725   0.32198   0.32243   0.33711   0.33720
     Eigenvalues ---    0.33798   0.33821   0.33989   0.34012   0.34025
     Eigenvalues ---    0.34044   0.34091   0.34133   0.34193   0.34239
     Eigenvalues ---    0.34331   0.34568   0.36016   0.36142   0.36197
     Eigenvalues ---    0.36332   0.36364   0.36440   0.38902   0.39874
     Eigenvalues ---    0.39967   0.42683   0.42842   0.42874   0.45183
     Eigenvalues ---    0.45417   0.45440   0.45573   0.45599   0.45795
     Eigenvalues ---    0.47481   0.49451   0.49731   0.50189   0.50785
     Eigenvalues ---    0.54316   0.54764   0.549261000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43
 RFO step:  Lambda=-1.83144439D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    3.51367   -2.29542   -0.82298    0.60474
 Iteration  1 RMS(Cart)=  0.03386237 RMS(Int)=  0.00036653
 Iteration  2 RMS(Cart)=  0.00058119 RMS(Int)=  0.00010115
 Iteration  3 RMS(Cart)=  0.00000025 RMS(Int)=  0.00010115
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00010   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00424   0.00032   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00022   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00022   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95289  -0.00014   0.00000   0.00000   0.00000   7.95289
    Z8        5.10348  -0.00011   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52825  -0.00009   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00009   0.00000   0.00000   0.00000   4.60240
    R1        2.92216   0.00035   0.00072   0.00063   0.00146   2.92362
    R2        2.06797  -0.00001  -0.00010   0.00000  -0.00011   2.06786
    R3        2.07172   0.00057   0.00037   0.00110   0.00143   2.07315
    R4        2.07094   0.00072   0.00059   0.00112   0.00171   2.07265
    R5        2.84432  -0.00021  -0.00027  -0.00037  -0.00062   2.84370
    R6        2.07645   0.00037  -0.00004   0.00092   0.00088   2.07733
    R7        2.07592   0.00058   0.00035   0.00097   0.00132   2.07724
    R8        2.61040   0.00042   0.00073   0.00009   0.00076   2.61116
    R9        2.65254  -0.00001  -0.00060   0.00030  -0.00027   2.65227
   R10        2.67016  -0.00021  -0.00069  -0.00012  -0.00082   2.66934
   R11        2.03530   0.00004   0.00002  -0.00004  -0.00002   2.03528
   R12        2.58456   0.00046   0.00074   0.00018   0.00097   2.58554
   R13        1.91803   0.00001  -0.00005   0.00008   0.00003   1.91805
   R14        2.54089  -0.00005  -0.00037   0.00030  -0.00007   2.54082
   R15        2.03577   0.00013   0.00000   0.00018   0.00018   2.03595
   R16        3.67569   0.00002  -0.00346   0.00420   0.00071   3.67640
   R17        2.92385   0.00002   0.00039  -0.00006   0.00038   2.92422
   R18        2.07242   0.00031   0.00025   0.00044   0.00067   2.07309
   R19        2.06812  -0.00007  -0.00013  -0.00002  -0.00011   2.06801
   R20        2.07216   0.00029   0.00034   0.00037   0.00065   2.07282
   R21        2.84270   0.00009   0.00023  -0.00002   0.00017   2.84287
   R22        2.07660   0.00038   0.00025   0.00048   0.00073   2.07733
   R23        2.07645   0.00026   0.00014   0.00059   0.00073   2.07718
   R24        2.61086   0.00028   0.00052   0.00014   0.00057   2.61143
   R25        2.65249   0.00022  -0.00001   0.00040   0.00047   2.65296
   R26        2.66777  -0.00010   0.00036  -0.00029  -0.00004   2.66772
   R27        2.03552   0.00009   0.00014   0.00010   0.00024   2.03576
   R28        2.58650   0.00010   0.00013   0.00014   0.00034   2.58684
   R29        1.91797   0.00004   0.00005   0.00004   0.00009   1.91806
   R30        2.54081  -0.00025  -0.00030  -0.00021  -0.00055   2.54026
   R31        2.03657   0.00002   0.00000   0.00004   0.00004   2.03662
   R32        3.66872   0.00018   0.00248  -0.00125   0.00117   3.66989
   R33        2.91492  -0.00005  -0.00007   0.00005  -0.00002   2.91490
   R34        2.07319   0.00002   0.00001  -0.00002  -0.00002   2.07317
   R35        2.07265   0.00005   0.00004   0.00013   0.00022   2.07287
   R36        2.06806  -0.00003  -0.00004  -0.00004  -0.00012   2.06794
   R37        2.84651   0.00003   0.00004   0.00002   0.00011   2.84662
   R38        2.07806   0.00006   0.00006   0.00010   0.00016   2.07822
   R39        2.07868  -0.00001  -0.00005  -0.00004  -0.00009   2.07859
   R40        2.62249   0.00032   0.00034   0.00015   0.00055   2.62303
   R41        2.65160  -0.00004  -0.00002  -0.00001  -0.00004   2.65156
   R42        2.65438   0.00038   0.00062   0.00049   0.00116   2.65555
   R43        2.03508   0.00015   0.00022   0.00006   0.00027   2.03535
   R44        2.58214  -0.00032  -0.00038  -0.00028  -0.00069   2.58146
   R45        1.91776  -0.00003  -0.00005  -0.00003  -0.00007   1.91769
   R46        2.54715  -0.00012  -0.00035  -0.00020  -0.00056   2.54659
   R47        2.03867  -0.00002  -0.00005  -0.00003  -0.00007   2.03860
   R48        3.64500  -0.00043  -0.00132  -0.00149  -0.00276   3.64224
   R49        1.84490   0.00027  -0.00004   0.00033   0.00029   1.84519
   R50        1.84447   0.00027   0.00028   0.00013   0.00042   1.84489
   R51        3.73738  -0.00060  -0.00339   0.00041  -0.00298   3.73440
    A1        1.91537  -0.00001   0.00014  -0.00004   0.00007   1.91544
    A2        1.94739  -0.00022  -0.00086  -0.00024  -0.00110   1.94629
    A3        1.94401   0.00017   0.00027   0.00007   0.00030   1.94431
    A4        1.87358   0.00010   0.00046  -0.00017   0.00034   1.87392
    A5        1.87794  -0.00010   0.00006  -0.00016  -0.00010   1.87784
    A6        1.90293   0.00006  -0.00003   0.00053   0.00052   1.90345
    A7        1.95833  -0.00017  -0.00087  -0.00084  -0.00173   1.95660
    A8        1.91214   0.00017   0.00047  -0.00011   0.00034   1.91248
    A9        1.90977  -0.00003  -0.00030   0.00052   0.00025   1.91002
   A10        1.91544  -0.00011  -0.00092  -0.00037  -0.00128   1.91417
   A11        1.90865   0.00012   0.00112   0.00029   0.00141   1.91006
   A12        1.85670   0.00003   0.00058   0.00059   0.00117   1.85788
   A13        2.27430  -0.00017  -0.00091  -0.00016  -0.00115   2.27316
   A14        2.18328   0.00019   0.00080   0.00020   0.00111   2.18439
   A15        1.82558  -0.00002   0.00009  -0.00005   0.00001   1.82559
   A16        1.91537  -0.00004  -0.00027   0.00007  -0.00015   1.91522
   A17        2.23062  -0.00013  -0.00059  -0.00025  -0.00085   2.22977
   A18        2.13705   0.00017   0.00081   0.00017   0.00098   2.13803
   A19        1.91385  -0.00005  -0.00004   0.00001  -0.00004   1.91382
   A20        2.18576   0.00001  -0.00018   0.00000  -0.00017   2.18559
   A21        2.18350   0.00005   0.00022   0.00002   0.00025   2.18375
   A22        1.90810  -0.00008  -0.00026  -0.00015  -0.00044   1.90766
   A23        2.16902   0.00001   0.00001  -0.00027  -0.00023   2.16879
   A24        2.20606   0.00007   0.00021   0.00042   0.00067   2.20673
   A25        1.86185   0.00018   0.00051   0.00010   0.00060   1.86244
   A26        1.99010  -0.00055  -0.00210   0.00011  -0.00221   1.98789
   A27        2.41063   0.00042   0.00253   0.00117   0.00386   2.41449
   A28        1.94577   0.00000  -0.00018   0.00016  -0.00003   1.94575
   A29        1.91641  -0.00011  -0.00026  -0.00055  -0.00086   1.91555
   A30        1.94470   0.00007   0.00005   0.00046   0.00052   1.94522
   A31        1.87449  -0.00001   0.00001  -0.00017  -0.00017   1.87432
   A32        1.90288   0.00002   0.00027   0.00031   0.00063   1.90352
   A33        1.87697   0.00003   0.00012  -0.00024  -0.00012   1.87685
   A34        1.95407   0.00009   0.00035  -0.00001   0.00021   1.95427
   A35        1.91127  -0.00002   0.00026   0.00041   0.00073   1.91199
   A36        1.91159   0.00002  -0.00072   0.00006  -0.00063   1.91096
   A37        1.91382   0.00004   0.00075   0.00034   0.00113   1.91495
   A38        1.91358  -0.00017  -0.00075  -0.00111  -0.00182   1.91176
   A39        1.85699   0.00004   0.00010   0.00031   0.00039   1.85739
   A40        2.27065  -0.00002  -0.00031   0.00018  -0.00029   2.27036
   A41        2.18690   0.00004   0.00035  -0.00020   0.00029   2.18719
   A42        1.82562  -0.00002  -0.00005   0.00002  -0.00002   1.82559
   A43        1.91499  -0.00021  -0.00030  -0.00011  -0.00043   1.91457
   A44        2.22942   0.00010  -0.00011   0.00021   0.00015   2.22957
   A45        2.13872   0.00011   0.00033  -0.00010   0.00028   2.13900
   A46        1.91396  -0.00001   0.00016  -0.00017  -0.00001   1.91395
   A47        2.18641  -0.00003  -0.00011  -0.00011  -0.00022   2.18619
   A48        2.18280   0.00004  -0.00005   0.00026   0.00021   2.18301
   A49        1.90631  -0.00010  -0.00007  -0.00004  -0.00021   1.90610
   A50        2.17057   0.00016   0.00030   0.00036   0.00071   2.17128
   A51        2.20630  -0.00007  -0.00023  -0.00032  -0.00049   2.20581
   A52        1.86384   0.00034   0.00026   0.00032   0.00070   1.86453
   A53        1.99111  -0.00003  -0.00331   0.00220  -0.00105   1.99005
   A54        2.41811  -0.00031   0.00249  -0.00229   0.00056   2.41866
   A55        1.94698  -0.00001  -0.00009  -0.00010  -0.00019   1.94679
   A56        1.94651   0.00001  -0.00012   0.00015   0.00000   1.94651
   A57        1.91595  -0.00001  -0.00005   0.00005   0.00002   1.91596
   A58        1.89694   0.00001   0.00010   0.00011   0.00018   1.89712
   A59        1.87711   0.00000   0.00026   0.00005   0.00035   1.87746
   A60        1.87775   0.00000  -0.00009  -0.00026  -0.00035   1.87739
   A61        1.98338  -0.00005   0.00004  -0.00042  -0.00027   1.98310
   A62        1.90793   0.00005  -0.00027   0.00005  -0.00022   1.90771
   A63        1.90685  -0.00003   0.00014   0.00009   0.00016   1.90701
   A64        1.90433  -0.00002  -0.00035  -0.00018  -0.00057   1.90377
   A65        1.90182   0.00005   0.00027   0.00034   0.00058   1.90240
   A66        1.85517   0.00001   0.00018   0.00017   0.00036   1.85553
   A67        2.31608   0.00009   0.00068  -0.00019   0.00058   2.31666
   A68        2.13796  -0.00007  -0.00065   0.00029  -0.00045   2.13751
   A69        1.82912  -0.00002  -0.00002  -0.00009  -0.00012   1.82900
   A70        1.90743  -0.00021  -0.00027  -0.00009  -0.00037   1.90706
   A71        2.24178   0.00001  -0.00016  -0.00013  -0.00029   2.24150
   A72        2.13397   0.00020   0.00043   0.00023   0.00066   2.13463
   A73        1.91287   0.00011   0.00008   0.00015   0.00024   1.91311
   A74        2.18356  -0.00003  -0.00005   0.00003  -0.00003   2.18353
   A75        2.18673  -0.00008  -0.00002  -0.00017  -0.00020   2.18653
   A76        1.90320   0.00015   0.00027   0.00015   0.00045   1.90365
   A77        2.16962  -0.00008  -0.00017   0.00007  -0.00011   2.16951
   A78        2.21032  -0.00007  -0.00010  -0.00023  -0.00034   2.20997
   A79        1.87216  -0.00003  -0.00007  -0.00011  -0.00020   1.87196
   A80        2.22772  -0.00019  -0.00180  -0.00219  -0.00388   2.22384
   A81        2.18284   0.00022   0.00185   0.00237   0.00412   2.18696
   A82        1.97854   0.00018   0.00067   0.00092   0.00155   1.98009
   A83        2.13334   0.00010   0.00342   0.00196   0.00534   2.13868
   A84        2.13853  -0.00023  -0.00266  -0.00092  -0.00363   2.13490
   A85        2.73206   0.00039   0.00795  -0.00261   0.00548   2.73754
   A86        1.67257  -0.00008  -0.00037  -0.00017  -0.00093   1.67164
   A87        1.52639   0.00002  -0.00088  -0.00106  -0.00157   1.52482
   A88        1.64325  -0.00006   0.00099   0.00218   0.00270   1.64595
   A89        1.52251   0.00005  -0.00013  -0.00085  -0.00035   1.52216
   A90        2.92866  -0.00005  -0.00396   0.00098  -0.00298   2.92568
    D1        3.13776  -0.00003   0.00220   0.00641   0.00862  -3.13681
    D2        1.00567   0.00011   0.00362   0.00753   0.01118   1.01685
    D3       -1.02363  -0.00001   0.00282   0.00658   0.00943  -1.01420
    D4        1.06334  -0.00001   0.00207   0.00680   0.00884   1.07218
    D5       -1.06875   0.00013   0.00349   0.00791   0.01140  -1.05735
    D6       -3.09805   0.00001   0.00269   0.00697   0.00965  -3.08840
    D7       -1.06771  -0.00005   0.00253   0.00623   0.00874  -1.05897
    D8        3.08339   0.00009   0.00395   0.00735   0.01129   3.09468
    D9        1.05409  -0.00003   0.00315   0.00640   0.00954   1.06363
   D10       -0.03465  -0.00008  -0.02347   0.00614  -0.01729  -0.05194
   D11        3.09796  -0.00010  -0.02555   0.00449  -0.02102   3.07695
   D12        2.09556  -0.00006  -0.02411   0.00517  -0.01893   2.07663
   D13       -1.05501  -0.00008  -0.02619   0.00352  -0.02266  -1.07767
   D14       -2.15708  -0.00001  -0.02328   0.00584  -0.01744  -2.17452
   D15        0.97553  -0.00003  -0.02536   0.00419  -0.02116   0.95437
   D16        3.13011  -0.00012  -0.00256  -0.00251  -0.00505   3.12506
   D17        0.00699  -0.00016  -0.00197  -0.00191  -0.00388   0.00311
   D18       -0.00389  -0.00010  -0.00083  -0.00111  -0.00192  -0.00580
   D19       -3.12701  -0.00014  -0.00024  -0.00051  -0.00074  -3.12775
   D20       -3.12777   0.00015   0.00216   0.00301   0.00512  -3.12265
   D21        0.02619   0.00001   0.00042   0.00000   0.00040   0.02659
   D22        0.00675   0.00013   0.00049   0.00170   0.00218   0.00892
   D23       -3.12248  -0.00001  -0.00125  -0.00130  -0.00254  -3.12502
   D24       -0.00032   0.00003   0.00087   0.00013   0.00098   0.00066
   D25       -2.96536  -0.00023  -0.00341  -0.00585  -0.00929  -2.97465
   D26        3.12398   0.00007   0.00028  -0.00043  -0.00014   3.12384
   D27        0.15894  -0.00019  -0.00400  -0.00641  -0.01041   0.14853
   D28       -0.00727  -0.00012   0.00003  -0.00170  -0.00166  -0.00893
   D29        3.13753  -0.00011   0.00003  -0.00176  -0.00170   3.13583
   D30        3.12198   0.00002   0.00176   0.00130   0.00305   3.12503
   D31       -0.01641   0.00003   0.00176   0.00124   0.00301  -0.01340
   D32        0.00461   0.00005  -0.00054   0.00096   0.00042   0.00503
   D33        2.90353   0.00024   0.00445   0.00894   0.01342   2.91695
   D34       -3.14028   0.00004  -0.00055   0.00101   0.00046  -3.13981
   D35       -0.24136   0.00022   0.00444   0.00899   0.01347  -0.22789
   D36        0.30639   0.00012  -0.00493  -0.00704  -0.01210   0.29429
   D37        2.30846   0.00021   0.00392  -0.00450  -0.00042   2.30803
   D38       -1.03878   0.00015  -0.00051  -0.00383  -0.00420  -1.04298
   D39       -2.58042  -0.00016  -0.01048  -0.01543  -0.02606  -2.60648
   D40       -0.57836  -0.00006  -0.00162  -0.01289  -0.01439  -0.59275
   D41        2.35759  -0.00013  -0.00605  -0.01222  -0.01816   2.33943
   D42       -1.06763  -0.00015  -0.00187  -0.00186  -0.00377  -1.07141
   D43        1.05890  -0.00005  -0.00050  -0.00115  -0.00170   1.05721
   D44        3.08909   0.00000  -0.00065  -0.00050  -0.00117   3.08793
   D45        3.14034  -0.00007  -0.00160  -0.00140  -0.00299   3.13735
   D46       -1.01631   0.00003  -0.00023  -0.00068  -0.00091  -1.01722
   D47        1.01388   0.00008  -0.00038  -0.00003  -0.00038   1.01350
   D48        1.06271  -0.00007  -0.00160  -0.00102  -0.00261   1.06010
   D49       -3.09394   0.00002  -0.00024  -0.00031  -0.00053  -3.09447
   D50       -1.06375   0.00007  -0.00039   0.00034   0.00000  -1.06375
   D51        0.06074  -0.00003  -0.00155  -0.01291  -0.01441   0.04632
   D52       -3.07366   0.00006   0.00072  -0.01093  -0.01021  -3.08388
   D53       -2.06434  -0.00009  -0.00263  -0.01367  -0.01626  -2.08060
   D54        1.08445   0.00000  -0.00036  -0.01169  -0.01206   1.07239
   D55        2.18605  -0.00007  -0.00274  -0.01361  -0.01633   2.16972
   D56       -0.94835   0.00003  -0.00048  -0.01163  -0.01213  -0.96048
   D57       -3.12825   0.00000   0.00130   0.00022   0.00157  -3.12668
   D58        0.00268  -0.00005   0.00190  -0.00023   0.00177   0.00446
   D59        0.00728  -0.00008  -0.00060  -0.00145  -0.00197   0.00531
   D60        3.13821  -0.00013   0.00000  -0.00190  -0.00177   3.13645
   D61        3.12551   0.00006  -0.00089   0.00013  -0.00077   3.12474
   D62       -0.02328  -0.00003  -0.00146  -0.00168  -0.00310  -0.02638
   D63       -0.01040   0.00013   0.00092   0.00170   0.00255  -0.00785
   D64        3.12400   0.00005   0.00035  -0.00012   0.00022   3.12423
   D65       -0.00163  -0.00001   0.00006   0.00070   0.00070  -0.00092
   D66        3.01633  -0.00004  -0.00034   0.00189   0.00199   3.01832
   D67       -3.13322   0.00004  -0.00048   0.00112   0.00051  -3.13271
   D68       -0.11527   0.00001  -0.00089   0.00231   0.00180  -0.11347
   D69        0.00985  -0.00015  -0.00091  -0.00133  -0.00223   0.00762
   D70       -3.13249  -0.00007  -0.00040  -0.00205  -0.00232  -3.13481
   D71       -3.12457  -0.00006  -0.00034   0.00048   0.00010  -3.12447
   D72        0.01628   0.00002   0.00017  -0.00024   0.00000   0.01628
   D73       -0.00502   0.00009   0.00051   0.00039   0.00093  -0.00408
   D74       -2.97570   0.00008   0.00081  -0.00188  -0.00067  -2.97637
   D75        3.13734   0.00001   0.00000   0.00112   0.00103   3.13837
   D76        0.16666   0.00000   0.00030  -0.00114  -0.00057   0.16609
   D77       -0.24689   0.00004   0.00504   0.00221   0.00743  -0.23946
   D78       -2.25448  -0.00005  -0.00343   0.00009  -0.00347  -2.25795
   D79        1.09906   0.00000   0.00028  -0.00103  -0.00073   1.09834
   D80        2.71540   0.00007   0.00465   0.00443   0.00923   2.72462
   D81        0.70781  -0.00001  -0.00382   0.00230  -0.00167   0.70614
   D82       -2.22184   0.00004  -0.00011   0.00118   0.00108  -2.22076
   D83       -1.05856  -0.00003  -0.00023  -0.00211  -0.00228  -1.06084
   D84        3.09273   0.00000   0.00039  -0.00161  -0.00120   3.09154
   D85        1.06929  -0.00002   0.00025  -0.00189  -0.00160   1.06769
   D86        1.06626  -0.00001  -0.00025  -0.00193  -0.00218   1.06408
   D87       -1.06563   0.00002   0.00037  -0.00144  -0.00110  -1.06673
   D88       -3.08907  -0.00001   0.00023  -0.00172  -0.00150  -3.09057
   D89       -3.13749  -0.00002  -0.00046  -0.00214  -0.00261  -3.14010
   D90        1.01380   0.00001   0.00016  -0.00165  -0.00153   1.01227
   D91       -1.00964  -0.00001   0.00002  -0.00193  -0.00193  -1.01157
   D92        0.01950  -0.00010  -0.01345  -0.01703  -0.03052  -0.01102
   D93       -3.13000  -0.00013  -0.01150  -0.01591  -0.02745   3.12573
   D94        2.15338  -0.00009  -0.01403  -0.01739  -0.03141   2.12197
   D95       -0.99612  -0.00012  -0.01207  -0.01627  -0.02834  -1.02447
   D96       -2.11115  -0.00006  -0.01386  -0.01710  -0.03097  -2.14212
   D97        1.02254  -0.00009  -0.01190  -0.01598  -0.02790   0.99464
   D98        3.13373   0.00004   0.00249   0.00225   0.00470   3.13843
   D99       -0.00737  -0.00001   0.00089   0.00106   0.00195  -0.00542
   D100      -0.00096   0.00007   0.00079   0.00127   0.00203   0.00106
   D101       3.14111   0.00001  -0.00081   0.00008  -0.00072   3.14039
   D102      -3.13434  -0.00007  -0.00215  -0.00247  -0.00458  -3.13892
   D103      -0.00065   0.00000  -0.00118  -0.00132  -0.00249  -0.00314
   D104       0.00124  -0.00009  -0.00066  -0.00162  -0.00225  -0.00101
   D105       3.13493  -0.00002   0.00031  -0.00047  -0.00016   3.13477
   D106       0.00035  -0.00002  -0.00064  -0.00048  -0.00110  -0.00075
   D107      -3.10949  -0.00004   0.00031  -0.00284  -0.00249  -3.11198
   D108       3.14150   0.00003   0.00084   0.00062   0.00144  -3.14025
   D109       0.03165   0.00002   0.00179  -0.00174   0.00006   0.03171
   D110      -0.00107   0.00009   0.00028   0.00138   0.00165   0.00058
   D111       3.13033   0.00006   0.00037   0.00103   0.00139   3.13172
   D112      -3.13474   0.00001  -0.00069   0.00023  -0.00045  -3.13519
   D113      -0.00334  -0.00001  -0.00060  -0.00012  -0.00071  -0.00405
   D114       0.00044  -0.00004   0.00022  -0.00055  -0.00034   0.00010
   D115       3.11132  -0.00003  -0.00077   0.00163   0.00083   3.11214
   D116      -3.13066  -0.00002   0.00012  -0.00020  -0.00007  -3.13073
   D117      -0.01979  -0.00001  -0.00087   0.00199   0.00110  -0.01869
   D118      -1.64394  -0.00029  -0.01295  -0.00459  -0.01730  -1.66124
   D119       1.12651   0.00008  -0.00350  -0.00654  -0.01038   1.11614
   D120       2.80420   0.00002  -0.00139   0.00013  -0.00130   2.80290
   D121       1.53469  -0.00031  -0.01180  -0.00728  -0.01881   1.51588
   D122      -1.97803   0.00006  -0.00234  -0.00923  -0.01189  -1.98992
   D123      -0.30034   0.00000  -0.00023  -0.00256  -0.00281  -0.30315
   D124      -0.35283   0.00031   0.00736  -0.00271   0.00445  -0.34837
   D125      -3.09537  -0.00007  -0.00137  -0.00046  -0.00163  -3.09700
   D126       1.49729  -0.00001  -0.00381  -0.00738  -0.01120   1.48609
   D127       3.07919   0.00006   0.00124  -0.01135  -0.01031   3.06888
   D128       0.33664  -0.00033  -0.00749  -0.00911  -0.01639   0.32025
   D129      -1.35388  -0.00026  -0.00993  -0.01603  -0.02597  -1.37985
         Item               Value     Threshold  Converged?
 Maximum Force            0.000720     0.000015     NO 
 RMS     Force            0.000157     0.000010     NO 
 Maximum Displacement     0.161324     0.000060     NO 
 RMS     Displacement     0.033953     0.000040     NO 
 Predicted change in Energy=-3.655167D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384216   -2.648128    3.075850
      2          6           0       -2.552569   -3.729417    2.345958
      3          6           0       -1.647311   -3.137251    1.299851
      4          6           0       -1.503771   -1.828376    0.880902
      5          7           0       -0.722828   -3.858877    0.528837
      6          6           0       -0.052327   -3.005125   -0.303945
      7          7           0       -0.507869   -1.753833   -0.118061
      8          6           0       -2.046017    4.208490    2.700645
      9          6           0       -0.993004    4.856902    1.770444
     10          6           0       -0.396882    3.860230    0.814180
     11          6           0       -0.685554    2.521448    0.629782
     12          7           0        0.628408    4.131110   -0.105761
     13          6           0        0.938625    2.991827   -0.798348
     14          7           0        0.150602    1.988426   -0.375017
     15          6           0        5.226610    0.279540    2.435483
     16          6           0        5.364058   -0.251470    0.993803
     17          6           0        4.057927   -0.312296    0.245835
     18          6           0        2.753793    0.004234    0.600410
     19          7           0        3.971488   -0.749036   -1.084807
     20          6           0        2.671670   -0.695255   -1.501545
     21          7           0        1.904259   -0.238517   -0.492342
     22          1           0       -4.023235   -3.119050    3.829048
     23          1           0       -4.039811   -2.108048    2.381550
     24          1           0       -2.738519   -1.927647    3.592526
     25          1           0       -3.227711   -4.461109    1.879895
     26          1           0       -1.950343   -4.284485    3.079121
     27          1           0       -2.029609   -0.959648    1.239773
     28          1           0       -0.578027   -4.862379    0.575974
     29          1           0        0.715431   -3.310478   -0.995358
     30          1           0       -2.886972    3.796070    2.129524
     31          1           0       -2.451886    4.962509    3.382054
     32          1           0       -1.604513    3.412892    3.313228
     33          1           0       -1.456311    5.679663    1.207576
     34          1           0       -0.194681    5.306658    2.377595
     35          1           0       -1.416846    1.926611    1.151235
     36          1           0        1.067756    5.035596   -0.243942
     37          1           0        1.698341    2.930188   -1.560279
     38          1           0        4.829369    1.302039    2.452013
     39          1           0        4.573082   -0.361407    3.039897
     40          1           0        6.208522    0.298770    2.918171
     41          1           0        5.811875   -1.255635    1.017389
     42          1           0        6.065994    0.386887    0.437331
     43          1           0        2.387814    0.376754    1.542401
     44          1           0        4.756560   -1.052940   -1.651476
     45          1           0        2.338266   -0.970008   -2.490037
     46          8           0       -1.880438    0.362185   -1.105562
     47          1           0       -2.491838   -0.371538   -1.308684
     48          1           0       -2.210203    1.234212   -1.395269
     49         27           0        0.003091    0.063701   -0.587457
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547115   0.000000
     3  C    2.531847   1.504823   0.000000
     4  C    3.004308   2.619222   1.381765   0.000000
     5  N    3.877650   2.581984   1.403523   2.203805   0.000000
     6  C    4.759405   3.714538   2.265744   2.212530   1.368206
     7  N    4.390240   3.762329   2.285312   1.412553   2.212666
     8  C    6.996054   7.961958   7.488731   6.328448   8.458723
     9  C    7.984200   8.745761   8.034678   6.763513   8.807916
    10  C    7.509862   8.037168   7.124899   5.795678   7.731253
    11  C    6.323807   6.745689   5.778827   4.433227   6.381232
    12  N    8.495992   8.827085   7.744916   6.405870   8.128250
    13  C    8.093543   8.200622   6.975320   5.658580   7.173143
    14  N    6.775031   6.885097   5.684209   4.345372   5.980868
    15  C    9.117435   8.751878   7.759827   7.222053   7.493838
    16  C    9.306512   8.751995   7.588194   7.047442   7.090822
    17  C    8.297625   7.732134   6.452989   5.799508   5.959358
    18  C    7.130075   6.718970   5.452326   4.643703   5.197657
    19  N    8.661639   7.950858   6.554470   5.916709   5.857607
    20  C    7.838368   7.162548   5.697786   4.939061   5.064935
    21  N    6.819545   6.332902   4.922222   4.003513   4.588180
    22  H    1.094267   2.175997   3.470184   4.087188   4.725613
    23  H    1.097062   2.200453   2.820175   2.960010   4.183339
    24  H    1.096800   2.198837   2.812513   2.981168   4.144737
    25  H    2.177545   1.099275   2.141662   3.301703   2.909035
    26  H    2.175699   1.099229   2.138639   3.326269   2.862147
    27  H    2.838504   3.027995   2.211722   1.077025   3.258625
    28  H    4.361993   2.883619   2.154863   3.186715   1.014990
    29  H    5.815543   4.692518   3.298567   3.262182   2.166218
    30  H    6.532264   7.536022   7.091971   5.925090   8.114427
    31  H    7.673642   8.754039   8.401726   7.298685   9.431189
    32  H    6.321364   7.269594   6.852728   5.779035   7.836378
    33  H    8.749821   9.540885   8.819465   7.515292   9.590747
    34  H    8.598797   9.338698   8.635465   7.406923   9.365034
    35  H    5.338813   5.891340   5.071282   3.765709   5.860112
    36  H    9.480543   9.830554   8.749303   7.415668   9.105769
    37  H    8.856844   8.813584   7.495835   6.233523   7.504523
    38  H    9.135423   8.934192   7.936129   7.237164   7.820520
    39  H    8.279431   7.912013   7.030388   6.613728   6.825275
    40  H   10.036417   9.659732   8.725784   8.255584   8.428437
    41  H    9.525985   8.823186   7.698034   7.339301   7.051092
    42  H   10.270324   9.739940   8.523999   7.899714   8.007683
    43  H    6.694603   6.474081   5.356239   4.521572   5.352007
    44  H    9.548008   8.750221   7.352840   6.797498   6.530753
    45  H    8.157327   7.410901   5.911431   5.182786   5.179716
    46  O    5.367266   5.394994   4.252812   2.981019   4.672118
    47  H    5.020292   4.963411   3.894463   2.809437   4.320580
    48  H    6.036703   6.225079   5.166257   3.880650   5.643937
    49  Co   5.678704   5.433605   4.065938   2.829605   4.142425
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344545   0.000000
     8  C    8.064652   6.772024   0.000000
     9  C    8.185318   6.892288   1.547433   0.000000
    10  C    6.964339   5.692020   2.529759   1.504380   0.000000
    11  C    5.640552   4.343831   2.997573   2.617247   1.381909
    12  N    7.171369   5.993650   3.877429   2.583776   1.403883
    13  C    6.098348   5.007636   4.757238   3.715964   2.266704
    14  N    4.998178   3.808426   4.383323   3.760186   2.284202
    15  C    6.794164   6.598442   8.270312   7.751007   6.861022
    16  C    6.213211   6.162212   8.815541   8.192122   7.080025
    17  C    4.944469   4.801765   7.982590   7.386267   6.130115
    18  C    4.212886   3.774313   6.717510   6.241463   4.984090
    19  N    4.678758   4.691360   8.667011   8.014062   6.628283
    20  C    3.766949   3.625477   7.997606   7.413650   5.960792
    21  N    3.393795   2.873087   6.750980   6.283123   4.878727
    22  H    5.732601   5.459055   7.673039   8.777013   8.423194
    23  H    4.890466   4.341444   6.631417   7.626730   7.165746
    24  H    4.853768   4.332951   6.239166   7.238571   6.833885
    25  H    4.119722   4.326513   8.788173   9.582861   8.854040
    26  H    4.084649   4.325148   8.501942   9.284077   8.595323
    27  H    3.236771   2.188638   5.370667   5.931982   5.106676
    28  H    2.121322   3.185853   9.431325   9.801193   8.727741
    29  H    1.077378   2.165468   8.821616   8.790592   7.478684
    30  H    7.759719   6.443074   1.097030   2.200322   2.816876
    31  H    9.100970   7.819160   1.094345   2.176414   3.468723
    32  H    7.528889   6.298526   1.096887   2.199839   2.811356
    33  H    8.926445   7.610107   2.177466   1.099277   2.141843
    34  H    8.734796   7.495127   2.176644   1.099196   2.139464
    35  H    5.319914   3.997878   2.829046   3.024842   2.211970
    36  H    8.118582   6.970996   4.364663   2.887285   2.155522
    37  H    6.314361   5.374701   5.814615   4.695666   3.300453
    38  H    7.069506   6.665563   7.468615   6.855772   6.044876
    39  H    6.290066   6.142281   8.050561   7.734571   6.890325
    40  H    7.777916   7.651260   9.136227   8.599757   7.793724
    41  H    6.260632   6.440234   9.717844   9.178049   8.047486
    42  H    7.034848   6.935908   9.248349   8.460950   7.346760
    43  H    4.560744   3.959989   5.973491   5.617265   4.518787
    44  H    5.362113   5.527822   9.638396   8.927108   7.535029
    45  H    3.825655   3.786969   8.542948   7.949965   6.459882
    46  O    3.914506   2.708623   5.413751   5.409384   4.257073
    47  H    3.727800   2.695265   6.103289   6.250130   5.177186
    48  H    4.880512   3.668463   5.064563   4.962580   3.881465
    49  Co   3.082393   1.945467   5.673600   5.433845   4.066718
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204209   0.000000
    13  C    2.213316   1.368897   0.000000
    14  N    1.411698   2.211763   1.344248   0.000000
    15  C    6.575743   6.514290   6.016725   6.048558   0.000000
    16  C    6.664787   6.545412   5.771935   5.837030   1.542499
    17  C    5.538785   5.623973   4.662359   4.576676   2.551597
    18  C    4.262199   4.695428   3.765245   3.415417   3.091620
    19  N    5.943393   5.995877   4.824352   4.753595   3.876305
    20  C    5.114752   5.423738   4.134309   3.850583   4.793551
    21  N    3.947620   4.568467   3.385441   2.836962   4.458538
    22  H    7.293190   9.470234   9.131027   7.821853   9.952490
    23  H    5.979294   8.179614   7.804184   6.476057   9.569223
    24  H    5.725990   7.856339   7.549992   6.278857   8.345879
    25  H    7.535347   9.624902   8.948609   7.621951   9.708655
    26  H    7.343002   9.360325   8.736453   7.462871   8.529551
    27  H    3.781084   5.898418   5.345886   4.006495   7.457749
    28  H    7.384806   9.099621   8.116498   6.954769   7.974391
    29  H    6.214112   7.495078   6.309332   5.364907   6.708922
    30  H    2.952986   4.179312   4.884099   4.332108   8.848152
    31  H    4.080896   4.726975   5.731920   5.452862   9.043533
    32  H    2.973221   4.146235   4.852824   4.325816   7.566543
    33  H    3.301854   2.910142   4.121155   4.325738   8.679316
    34  H    3.324636   2.868178   4.090163   4.325131   7.393623
    35  H    1.077280   3.259282   3.237870   2.188644   6.964025
    36  H    3.187230   1.014995   2.121564   3.184902   6.862612
    37  H    3.262881   2.168546   1.077732   2.165007   5.953212
    38  H    5.934801   5.673968   5.343979   5.509453   1.097077
    39  H    6.463186   6.755615   6.259839   6.061492   1.096917
    40  H    7.596401   7.414085   6.988339   7.099184   1.094307
    41  H    7.525502   7.559551   6.714641   6.671786   2.170320
    42  H    7.083558   6.624310   5.882391   6.181965   2.169954
    43  H    3.857224   4.461741   3.797086   3.358436   2.977551
    44  H    6.899058   6.804796   5.627131   5.665166   4.324314
    45  H    5.573780   5.884708   4.529563   4.243997   5.845053
    46  O    3.016883   4.636671   3.867365   2.702495   7.940779
    47  H    3.922968   5.608637   4.831226   3.663831   8.603321
    48  H    2.842950   4.255886   3.655221   2.680141   8.419754
    49  Co   2.827794   4.143292   3.081171   1.942023   6.039032
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506364   0.000000
    18  C    2.652098   1.388049   0.000000
    19  N    2.550969   1.403147   2.211369   0.000000
    20  C    3.697655   2.263118   2.216809   1.366048   0.000000
    21  N    3.765501   2.277857   1.405255   2.210221   1.347597
    22  H   10.216794   9.274830   8.130628   9.678767   8.894479
    23  H    9.685322   8.565008   7.333979   8.834221   7.881522
    24  H    8.672640   7.746056   6.546022   8.263823   7.532496
    25  H    9.608575   8.541858   7.573293   8.625394   7.772934
    26  H    8.608961   7.739839   6.831252   8.056413   7.431559
    27  H    7.431576   6.202022   4.921258   6.439037   5.448555
    28  H    7.532824   6.504177   5.897927   6.354202   5.678163
    29  H    5.909655   4.658534   4.205794   4.143778   3.304919
    30  H    9.260233   8.286047   6.966666   8.833368   8.015932
    31  H    9.694240   8.946346   7.708510   9.686812   9.061494
    32  H    8.207817   7.439701   6.162237   8.231412   7.638368
    33  H    9.041099   8.199716   7.092540   8.720333   8.063446
    34  H    7.981681   7.362182   6.321992   8.125061   7.699783
    35  H    7.123867   5.983778   4.625275   6.418187   5.534202
    36  H    6.924108   6.146621   5.373105   6.526919   6.082496
    37  H    5.484867   4.398113   3.787316   4.350858   3.754286
    38  H    2.196737   2.840496   3.069323   4.177554   4.927013
    39  H    2.196413   2.841581   3.065062   4.186330   4.934726
    40  H    2.172343   3.484227   4.170602   4.703834   5.747286
    41  H    1.099747   2.135771   3.333618   2.839524   4.064473
    42  H    1.099943   2.134914   3.338217   2.827398   4.056070
    43  H    3.090898   2.223770   1.077060   3.267667   3.239658
    44  H    2.830002   2.153238   3.193695   1.014795   2.120656
    45  H    4.669995   3.297698   3.266905   2.165852   1.078779
    46  O    7.567472   6.127429   4.951219   5.956533   4.690061
    47  H    8.187244   6.731973   5.594862   6.478210   5.177239
    48  H    8.079873   6.661409   5.489703   6.499459   5.250412
    49  Co   5.598186   4.156615   2.996819   4.081186   2.921111
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.880804   0.000000
    23  H    6.861951   1.765687   0.000000
    24  H    6.410515   1.768015   1.786720   0.000000
    25  H    7.056551   2.496634   2.539304   3.096909   0.000000
    26  H    6.631980   2.493494   3.096669   2.537615   1.760968
    27  H    4.358391   3.916875   2.581354   2.641027   3.755721
    28  H    5.355665   5.048875   4.778116   4.730746   2.980277
    29  H    3.332158   6.765093   5.954970   5.906832   5.013921
    30  H    6.790285   7.210989   6.020894   5.909598   8.267976
    31  H    7.812658   8.245030   7.315414   6.899326   9.574078
    32  H    6.334559   6.984450   6.105692   5.466748   8.166340
    33  H    7.014843   9.533025   8.288614   8.074850  10.316256
    34  H    6.587189   9.367875   8.352419   7.764170  10.239934
    35  H    4.291721   6.278745   4.967101   4.749950   6.679308
    36  H    5.345812  10.440579   9.165811   8.814361  10.637158
    37  H    3.350162   9.918394   8.593499   8.356775   9.525338
    38  H    4.427054   9.990538   9.502421   8.306899   9.922587
    39  H    4.428819   9.062231   8.812838   7.497868   8.888506
    40  H    5.517876  10.825896  10.540828   9.244524  10.619650
    41  H    4.310833  10.397458   9.982147   8.955008   9.629803
    42  H    4.309926  11.206600  10.589239   9.634925  10.580974
    43  H    2.180038   7.651859   6.942102   5.982689   7.419768
    44  H    3.184728  10.554134   9.734202   9.189172   9.372021
    45  H    2.171226   9.220515   8.106007   7.980500   7.890766
    46  O    3.880827   6.407882   4.787994   5.296382   5.830289
    47  H    4.473229   6.024141   4.362282   5.148221   5.237665
    48  H    4.462400   7.037859   5.364935   5.929129   6.648211
    49  Co   1.927388   6.771020   5.465944   5.380906   6.082748
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.800530   0.000000
    28  H    2.912552   4.216519   0.000000
    29  H    4.965523   4.249406   2.559397   0.000000
    30  H    8.189895   4.913612   9.094695   8.558342   0.000000
    31  H    9.265539   6.311864  10.388159   9.881090   1.765987
    32  H    7.708697   4.857883   8.776465   8.315633   1.786808
    33  H   10.150418   6.664094  10.597403   9.507472   2.538641
    34  H    9.775710   6.627834  10.334510   9.298394   3.097070
    35  H    6.525265   2.951916   6.864760   6.048270   2.571613
    36  H   10.344833   6.909271  10.067312   8.387235   4.775944
    37  H    9.321396   6.071962   8.394613   6.342804   5.948906
    38  H    8.807213   7.323273   8.411867   7.077016   8.115793
    39  H    7.612303   6.869779   7.270736   6.313618   8.588702
    40  H    9.359444   8.501025   8.841979   7.649603   9.776557
    41  H    8.583513   7.850219   7.350803   5.852117  10.120598
    42  H    9.646887   8.245960   8.468591   6.659702   9.728393
    43  H    6.550440   4.625060   6.097435   4.778364   6.313462
    44  H    8.820656   7.376999   6.923235   4.675221   9.809813
    45  H    7.771322   5.743685   5.749412   3.216436   8.447423
    46  O    6.253639   2.696310   5.640913   4.498792   4.823947
    47  H    5.903998   2.655967   5.232805   4.361434   5.417228
    48  H    7.109410   3.433523   6.611975   5.419730   4.409682
    49  Co   6.013852   2.918540   5.094854   3.472592   5.446561
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767510   0.000000
    33  H    2.496765   3.097416   0.000000
    34  H    2.494464   2.539564   1.760621   0.000000
    35  H    3.906985   2.630297   3.753682   3.797678   0.000000
    36  H    5.053818   4.735785   2.982054   2.922273   4.217292
    37  H    6.766193   5.907023   5.017217   4.973730   4.250160
    38  H    8.202481   6.825850   7.760283   6.425231   6.410719
    39  H    8.821073   7.244497   8.729577   7.436207   6.684409
    40  H    9.847249   8.420056   9.519969   8.146912   7.994884
    41  H   10.608803   9.059185  10.047938   8.999587   7.899305
    42  H   10.107521   8.732936   9.229942   8.195414   7.672894
    43  H    6.916370   5.319083   6.558220   5.627680   4.126804
    44  H   10.652875   9.222538   9.596974   9.010699   7.405664
    45  H    9.624020   8.272436   8.502311   8.337037   5.979141
    46  O    6.451995   5.376677   5.814299   6.278692   2.784867
    47  H    7.103286   6.039149   6.634826   7.148950   3.533879
    48  H    6.064769   5.223357   5.206265   5.906069   2.755634
    49  Co   6.766258   5.386726   6.073798   6.026545   2.917140
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561858   0.000000
    38  H    5.946205   5.343472   0.000000
    39  H    7.224857   6.345105   1.782791   0.000000
    40  H    7.672284   6.879143   1.768026   1.767855   0.000000
    41  H    7.979800   6.409887   3.092759   2.534716   2.487262
    42  H    6.859811   5.434631   2.534894   3.092261   2.486493
    43  H    5.161238   4.077011   2.764911   2.750050   4.061605
    44  H    7.256631   5.022583   4.731791   4.745616   4.981666
    45  H    6.536544   4.060232   5.982612   5.995412   6.770332
    46  O    5.592407   4.428213   7.652527   7.704307   9.034696
    47  H    6.560601   5.340627   8.399033   8.295984   9.695972
    48  H    5.149863   4.263834   8.022578   8.260125   9.505564
    49  Co   5.096200   3.469438   5.836507   5.850063   7.131063
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760376   0.000000
    43  H    3.829429   3.840610   0.000000
    44  H    2.877085   2.854967   4.225617   0.000000
    45  H    4.944652   4.930173   4.251679   2.560900   0.000000
    46  O    8.142233   8.094870   5.022937   6.808109   4.635620
    47  H    8.668558   8.766998   5.700845   7.288421   5.008359
    48  H    8.739222   8.518910   5.523306   7.337063   5.171622
    49  Co   6.169129   6.157389   3.212663   4.997449   3.184558
                   46         47         48         49
    46  O    0.000000
    47  H    0.976431   0.000000
    48  H    0.976272   1.632559   0.000000
    49  Co   1.976160   2.633300   2.630841   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.688978    1.873677    1.867508
      2          6           0       -5.032403    0.467331    1.321782
      3          6           0       -3.928809   -0.092981    0.465848
      4          6           0       -2.730856    0.471534    0.071507
      5          7           0       -3.920714   -1.375011   -0.105300
      6          6           0       -2.756736   -1.562104   -0.799662
      7          7           0       -2.005798   -0.449930   -0.716210
      8          6           0        1.727181    4.657506    1.700249
      9          6           0        2.947964    4.029556    0.986164
     10          6           0        2.565020    2.823871    0.172018
     11          6           0        1.323617    2.260152   -0.053398
     12          7           0        3.459452    2.003994   -0.534157
     13          6           0        2.771327    0.989748   -1.143801
     14          7           0        1.461049    1.118708   -0.872609
     15          6           0        2.621847   -3.478841    2.882407
     16          6           0        2.413386   -4.128988    1.499238
     17          6           0        1.706667   -3.236268    0.512966
     18          6           0        1.196033   -1.948878    0.605484
     19          7           0        1.438083   -3.634357   -0.805446
     20          6           0        0.794503   -2.626953   -1.466527
     21          7           0        0.632698   -1.583672   -0.629029
     22          1           0       -5.512940    2.241357    2.486633
     23          1           0       -4.542487    2.595873    1.054785
     24          1           0       -3.788520    1.851216    2.493321
     25          1           0       -5.963877    0.515337    0.740011
     26          1           0       -5.225241   -0.214172    2.162418
     27          1           0       -2.351252    1.449764    0.314304
     28          1           0       -4.667364   -2.057549   -0.022460
     29          1           0       -2.503580   -2.467072   -1.326625
     30          1           0        0.975277    5.004180    0.980574
     31          1           0        2.046635    5.526499    2.283680
     32          1           0        1.259175    3.947913    2.393509
     33          1           0        3.420823    4.780347    0.337221
     34          1           0        3.702775    3.744401    1.732608
     35          1           0        0.370197    2.593209    0.321563
     36          1           0        4.462860    2.145433   -0.592311
     37          1           0        3.227210    0.219070   -1.743577
     38          1           0        3.235492   -2.572091    2.812962
     39          1           0        1.665714   -3.221083    3.354211
     40          1           0        3.139677   -4.178147    3.545982
     41          1           0        1.839055   -5.059343    1.617679
     42          1           0        3.389636   -4.419293    1.083866
     43          1           0        1.197891   -1.287455    1.455528
     44          1           0        1.689199   -4.531995   -1.206691
     45          1           0        0.484349   -2.677874   -2.498504
     46          8           0       -0.939295    1.701819   -1.968882
     47          1           0       -1.863914    1.740466   -2.280336
     48          1           0       -0.379308    2.418149   -2.324399
     49         27           0       -0.178707    0.101852   -1.093198
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2022387      0.1785303      0.1199846
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.5769035113 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13258 LenP2D=   52369.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990    0.000769   -0.001772    0.003990 Ang=   0.51 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  1.62D-02 DF= -3.23D-07 DXR=  7.50D-02 DFR=  5.66D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -1.49D-02 DF= -1.12D-07 DXR=  5.23D-02 DFR=  2.75D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 LinEq1:  Iter=  0 NonCon=     1 RMS=6.39D-05 Max=1.52D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.56D-06 Max=2.47D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.78D-06 Max=2.57D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.67D-06 Max=3.57D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.36D-06 Max=2.21D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.12D-06 Max=2.49D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.39D-06 Max=1.06D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.22D-06 Max=9.94D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.29D-06 Max=9.40D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.37D-06 Max=1.10D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.43D-06 Max=9.37D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.24D-06 Max=6.66D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.03D-06 Max=5.02D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=7.73D-07 Max=3.09D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=4.69D-07 Max=1.18D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.82D-07 Max=6.05D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=2.26D-07 Max=7.32D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.13D-07 Max=8.90D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.11D-07 Max=7.14D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=8.49D-08 Max=4.12D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=3.60D-08 Max=1.59D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.91D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.83D-08 Max=6.72D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.22D-08 Max=4.19D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=8.70D-09 Max=4.32D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     0 RMS=4.76D-09 Max=1.47D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    25 iterations.
     Minimum is close to point  2 DX=  4.13D-06 DF=  0.00D+00 DXR=  4.13D-06 DFR=  0.00D+00 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.22D-08 Max=1.84D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=5.83D-08 Max=2.72D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.54D-08 Max=2.72D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.43D-08 Max=2.66D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.99D-08 Max=1.28D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.23D-08 Max=1.41D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.95D-08 Max=1.56D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.35D-08 Max=1.40D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.63D-08 Max=7.28D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.53D-08 Max=6.35D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.12D-08 Max=4.42D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=9.76D-09 Max=4.00D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=7.66D-09 Max=4.53D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=5.28D-09 Max=2.65D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.86D-09 Max=8.17D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.49D-09 Max=1.04D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.64D-09 Max=7.00D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.53D-09 Max=5.47D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=9.45D-10 Max=4.34D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=5.22D-10 Max=2.62D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.80D-10 Max=2.63D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=3.12D-10 Max=1.27D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.02D-10 Max=5.47D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=8.74D-11 Max=2.88D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=6.01D-11 Max=2.38D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=4.74D-11 Max=2.44D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=2.74D-11 Max=1.36D-09 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.98D-11 Max=1.16D-09 NDo=     1
 LinEq1:  Iter= 28 NonCon=     1 RMS=1.25D-11 Max=6.11D-10 NDo=     1
 LinEq1:  Iter= 29 NonCon=     0 RMS=8.90D-12 Max=3.76D-10 NDo=     1
 Linear equations converged to 6.046D-11 6.046D-10 after    29 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54400504     a.u. after    8 cycles
            Convg  =    0.3026D-08                    70 Fock formations.
              S**2 =  0.7568                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7568,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13258 LenP2D=   52369.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001773    0.000153854    0.000037331
      3        6          -0.000041316   -0.000198314   -0.000012548
      4        6           0.000151608    0.000296719   -0.000178940
      5        7          -0.000116974   -0.000070185    0.000045780
      6        6          -0.000324480    0.000158164   -0.000372074
      7        7           0.000740807   -0.000249582    0.000372373
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000177248   -0.000068249    0.000083519
     10        6           0.000085588    0.000041585   -0.000035099
     11        6          -0.000170161   -0.000005517   -0.000182556
     12        7           0.000030092   -0.000060298    0.000066086
     13        6           0.000007547   -0.000085727   -0.000181996
     14        7          -0.000000463    0.000157604    0.000250493
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000040926   -0.000007018    0.000002984
     17        6           0.000022802   -0.000010462   -0.000065554
     18        6          -0.000000151   -0.000072750    0.000112645
     19        7          -0.000074372    0.000095139   -0.000038543
     20        6           0.000069788   -0.000158331    0.000079305
     21        7          -0.000140440   -0.000063496   -0.000003805
     22        1           0.000010145   -0.000003282    0.000042334
     23        1          -0.000049048    0.000024352   -0.000075698
     24        1           0.000041649    0.000051788    0.000084488
     25        1          -0.000092452   -0.000021463   -0.000024876
     26        1           0.000052883   -0.000061388    0.000003115
     27        1          -0.000080495   -0.000004061    0.000010222
     28        1           0.000012905    0.000001647   -0.000018394
     29        1           0.000144435    0.000005006    0.000094965
     30        1          -0.000066065   -0.000000068   -0.000033329
     31        1          -0.000002428   -0.000003370   -0.000030348
     32        1           0.000019715   -0.000036503    0.000027420
     33        1          -0.000043770    0.000047768   -0.000048771
     34        1           0.000074141    0.000007218    0.000014130
     35        1           0.000089942   -0.000012117    0.000113430
     36        1           0.000003456    0.000007962    0.000017550
     37        1          -0.000001415   -0.000042610   -0.000003018
     38        1           0.000001835   -0.000003684   -0.000021693
     39        1           0.000020322    0.000006033    0.000025785
     40        1           0.000009124   -0.000017349    0.000014967
     41        1          -0.000044604   -0.000028905    0.000063044
     42        1           0.000010546   -0.000052794   -0.000036111
     43        1           0.000013405    0.000032733    0.000019225
     44        1          -0.000003436    0.000035354   -0.000020728
     45        1          -0.000001232    0.000024631   -0.000010100
     46        8           0.000324770   -0.000231104   -0.000342818
     47        1          -0.000009062   -0.000065248    0.000168491
     48        1          -0.000071953    0.000101006    0.000179642
     49       27          -0.000515402    0.000340627   -0.000118065
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000740807 RMS     0.000130187

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000365644 RMS     0.000063996
 Search for a local minimum.
 Step number  47 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
 DE= -7.12D-05 DEPred=-3.66D-05 R= 1.95D+00
 TightC=F SS=  1.41D+00  RLast= 1.20D-01 DXNew= 1.1548D+00 3.5893D-01
 Trust test= 1.95D+00 RLast= 1.20D-01 DXMaxT set to 6.87D-01
 ITU=  1  1  1  1  0 -1 -1  0  0  1  0  0 -1 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00160   0.00168   0.00221   0.00231   0.00242
     Eigenvalues ---    0.00255   0.00374   0.00504   0.00834   0.00995
     Eigenvalues ---    0.01266   0.01371   0.01459   0.01495   0.01721
     Eigenvalues ---    0.01826   0.01854   0.01884   0.01920   0.01939
     Eigenvalues ---    0.01952   0.02083   0.02125   0.02176   0.02254
     Eigenvalues ---    0.02308   0.02345   0.03419   0.03586   0.03975
     Eigenvalues ---    0.04000   0.04130   0.04372   0.04502   0.04761
     Eigenvalues ---    0.05027   0.05143   0.05306   0.05329   0.05336
     Eigenvalues ---    0.05380   0.05442   0.05468   0.05569   0.05631
     Eigenvalues ---    0.05643   0.07025   0.09111   0.09344   0.09427
     Eigenvalues ---    0.09572   0.09953   0.11757   0.11930   0.12363
     Eigenvalues ---    0.12914   0.13037   0.13271   0.13920   0.15884
     Eigenvalues ---    0.15950   0.15960   0.15981   0.15997   0.15999
     Eigenvalues ---    0.16001   0.16003   0.16007   0.16009   0.16018
     Eigenvalues ---    0.16028   0.16054   0.16073   0.16132   0.16192
     Eigenvalues ---    0.16290   0.16395   0.16496   0.21041   0.21975
     Eigenvalues ---    0.22309   0.22541   0.22812   0.23027   0.23437
     Eigenvalues ---    0.23489   0.23967   0.24261   0.24538   0.24895
     Eigenvalues ---    0.25556   0.27293   0.27883   0.28033   0.30347
     Eigenvalues ---    0.31724   0.32228   0.32349   0.33708   0.33719
     Eigenvalues ---    0.33738   0.33824   0.33960   0.34012   0.34025
     Eigenvalues ---    0.34041   0.34107   0.34191   0.34212   0.34247
     Eigenvalues ---    0.34305   0.34432   0.36012   0.36109   0.36198
     Eigenvalues ---    0.36333   0.36372   0.36397   0.39232   0.39688
     Eigenvalues ---    0.39936   0.42676   0.42854   0.43041   0.45182
     Eigenvalues ---    0.45422   0.45438   0.45573   0.45601   0.45813
     Eigenvalues ---    0.47447   0.49441   0.49650   0.50231   0.50794
     Eigenvalues ---    0.54363   0.54752   0.549631000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-5.41241065D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.67784    0.21194   -0.78737   -0.19880    0.09639
 Iteration  1 RMS(Cart)=  0.04240794 RMS(Int)=  0.00060266
 Iteration  2 RMS(Cart)=  0.00096237 RMS(Int)=  0.00004576
 New curvilinear step failed, DQL= 3.62D-06 SP=-2.03D-01.
 ITry= 1 IFail=1 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04137760 RMS(Int)=  0.00056810
 Iteration  2 RMS(Cart)=  0.00091030 RMS(Int)=  0.00004470
 New curvilinear step failed, DQL= 3.20D-06 SP=-2.02D-01.
 ITry= 2 IFail=1 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04035067 RMS(Int)=  0.00053471
 Iteration  2 RMS(Cart)=  0.00086005 RMS(Int)=  0.00004372
 New curvilinear step failed, DQL= 2.82D-06 SP=-2.00D-01.
 ITry= 3 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03932752 RMS(Int)=  0.00050249
 Iteration  2 RMS(Cart)=  0.00081161 RMS(Int)=  0.00004279
 New curvilinear step failed, DQL= 2.48D-06 SP=-1.98D-01.
 ITry= 4 IFail=1 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03830851 RMS(Int)=  0.00047146
 Iteration  2 RMS(Cart)=  0.00076497 RMS(Int)=  0.00004194
 New curvilinear step failed, DQL= 2.17D-06 SP=-1.96D-01.
 ITry= 5 IFail=1 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03729408 RMS(Int)=  0.00044163
 Iteration  2 RMS(Cart)=  0.00072016 RMS(Int)=  0.00004114
 New curvilinear step failed, DQL= 1.90D-06 SP=-1.94D-01.
 ITry= 6 IFail=1 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03628468 RMS(Int)=  0.00041299
 Iteration  2 RMS(Cart)=  0.00067714 RMS(Int)=  0.00004040
 New curvilinear step failed, DQL= 1.66D-06 SP=-1.92D-01.
 ITry= 7 IFail=1 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03528084 RMS(Int)=  0.00038556
 Iteration  2 RMS(Cart)=  0.00063594 RMS(Int)=  0.00003972
 New curvilinear step failed, DQL= 1.44D-06 SP=-1.90D-01.
 ITry= 8 IFail=1 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03428311 RMS(Int)=  0.00035935
 Iteration  2 RMS(Cart)=  0.00059654 RMS(Int)=  0.00003909
 New curvilinear step failed, DQL= 1.25D-06 SP=-1.88D-01.
 ITry= 9 IFail=1 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03329213 RMS(Int)=  0.00033437
 Iteration  2 RMS(Cart)=  0.00055898 RMS(Int)=  0.00003850
 New curvilinear step failed, DQL= 1.09D-06 SP=-1.88D-01.
 ITry=10 IFail=1 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 6.87D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00852647 RMS(Int)=  0.00692924 XScale=  4.99834044
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00852612 RMS(Int)=  0.00519672 XScale=  2.49819851
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00852517 RMS(Int)=  0.00346731 XScale=  1.66489046
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00852396 RMS(Int)=  0.00174858 XScale=  1.24844970
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00852470 RMS(Int)=  0.00022274 XScale=  0.99895334
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00170494 RMS(Int)=  0.00140441 XScale=  1.18911122
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00170475 RMS(Int)=  0.00106044 XScale=  1.13518723
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00170447 RMS(Int)=  0.00071659 XScale=  1.08598164
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00170403 RMS(Int)=  0.00037300 XScale=  1.04092489
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00170346 RMS(Int)=  0.00006466 XScale=  0.99958781
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00007525 RMS(Int)=  0.00004397 XScale=  0.99988051
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000087 RMS(Int)=  0.00004396 XScale=  0.99990473
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000314 RMS(Int)=  0.00000453 XScale=  5.06531570
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00001   0.00000   0.00000  -0.00001  -6.39525
    Y1       -5.00424   0.00008   0.00000   0.00000  -0.00003  -5.00427
    Z1        5.81251   0.00004   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00012   0.00000   0.00000  -0.00003  -3.86644
    Y8        7.95289  -0.00006   0.00000   0.00000   0.00005   7.95294
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00006   0.00000   0.00000   0.00003   9.87690
   Y15        0.52825  -0.00006   0.00000   0.00000  -0.00002   0.52824
   Z15        4.60240   0.00005   0.00000   0.00000   0.00000   4.60240
    R1        2.92362   0.00001   0.00107  -0.00058   0.00050   2.92413
    R2        2.06786   0.00002  -0.00010   0.00008  -0.00002   2.06784
    R3        2.07315   0.00009   0.00087  -0.00034   0.00053   2.07368
    R4        2.07265   0.00010   0.00113  -0.00052   0.00061   2.07327
    R5        2.84370   0.00003  -0.00045   0.00022  -0.00026   2.84345
    R6        2.07733   0.00008   0.00040  -0.00012   0.00028   2.07760
    R7        2.07724   0.00006   0.00084  -0.00053   0.00031   2.07755
    R8        2.61116   0.00010   0.00065  -0.00009   0.00051   2.61166
    R9        2.65227   0.00001  -0.00029   0.00012  -0.00016   2.65211
   R10        2.66934  -0.00013  -0.00035  -0.00043  -0.00081   2.66852
   R11        2.03528   0.00004   0.00007   0.00006   0.00013   2.03541
   R12        2.58554   0.00015   0.00052   0.00011   0.00065   2.58619
   R13        1.91805   0.00000   0.00000   0.00000   0.00000   1.91805
   R14        2.54082  -0.00013  -0.00006  -0.00030  -0.00035   2.54047
   R15        2.03595   0.00004   0.00011   0.00002   0.00014   2.03609
   R16        3.67640  -0.00013   0.00080  -0.00114  -0.00038   3.67602
   R17        2.92422  -0.00007   0.00021  -0.00043  -0.00022   2.92400
   R18        2.07309   0.00007   0.00034  -0.00005   0.00029   2.07338
   R19        2.06801  -0.00002  -0.00008  -0.00001  -0.00009   2.06792
   R20        2.07282   0.00005   0.00038  -0.00016   0.00022   2.07304
   R21        2.84287   0.00005   0.00017   0.00018   0.00029   2.84316
   R22        2.07733   0.00008   0.00034  -0.00009   0.00025   2.07758
   R23        2.07718   0.00006   0.00034   0.00001   0.00036   2.07754
   R24        2.61143   0.00002   0.00050  -0.00016   0.00028   2.61171
   R25        2.65296   0.00001   0.00034  -0.00005   0.00030   2.65325
   R26        2.66772  -0.00003   0.00019   0.00000   0.00012   2.66784
   R27        2.03576   0.00000   0.00012  -0.00010   0.00002   2.03578
   R28        2.58684   0.00002  -0.00004   0.00002   0.00000   2.58684
   R29        1.91806   0.00001   0.00005  -0.00002   0.00004   1.91810
   R30        2.54026  -0.00007  -0.00024  -0.00006  -0.00030   2.53996
   R31        2.03662   0.00000   0.00003   0.00001   0.00003   2.03665
   R32        3.66989   0.00001   0.00104  -0.00080   0.00018   3.67008
   R33        2.91490  -0.00001   0.00000  -0.00001   0.00000   2.91490
   R34        2.07317   0.00000  -0.00003  -0.00007  -0.00010   2.07307
   R35        2.07287   0.00000   0.00015  -0.00004   0.00010   2.07298
   R36        2.06794   0.00001  -0.00007   0.00010   0.00003   2.06797
   R37        2.84662  -0.00002   0.00009  -0.00011  -0.00006   2.84655
   R38        2.07822   0.00001   0.00010  -0.00002   0.00008   2.07830
   R39        2.07859  -0.00001  -0.00007  -0.00003  -0.00011   2.07849
   R40        2.62303   0.00003   0.00036  -0.00015   0.00014   2.62317
   R41        2.65156  -0.00002  -0.00002  -0.00001  -0.00001   2.65155
   R42        2.65555   0.00006   0.00093  -0.00003   0.00085   2.65640
   R43        2.03535   0.00002   0.00019  -0.00009   0.00010   2.03545
   R44        2.58146  -0.00010  -0.00052  -0.00012  -0.00061   2.58085
   R45        1.91769   0.00000  -0.00005   0.00002  -0.00003   1.91766
   R46        2.54659   0.00000  -0.00046   0.00008  -0.00038   2.54621
   R47        2.03860   0.00000  -0.00007   0.00003  -0.00004   2.03855
   R48        3.64224  -0.00010  -0.00190   0.00025  -0.00170   3.64054
   R49        1.84519   0.00002  -0.00009  -0.00027  -0.00035   1.84483
   R50        1.84489   0.00006   0.00024   0.00006   0.00029   1.84518
   R51        3.73440  -0.00026  -0.00161  -0.00063  -0.00224   3.73216
    A1        1.91544   0.00000   0.00008   0.00004   0.00013   1.91557
    A2        1.94629  -0.00004  -0.00090   0.00038  -0.00052   1.94577
    A3        1.94431   0.00003   0.00028  -0.00029  -0.00001   1.94430
    A4        1.87392   0.00002   0.00063  -0.00028   0.00035   1.87427
    A5        1.87784  -0.00003  -0.00023  -0.00011  -0.00035   1.87749
    A6        1.90345   0.00002   0.00019   0.00024   0.00043   1.90388
    A7        1.95660   0.00004  -0.00112   0.00038  -0.00079   1.95581
    A8        1.91248  -0.00005   0.00052  -0.00112  -0.00058   1.91190
    A9        1.91002   0.00002  -0.00012   0.00076   0.00066   1.91068
   A10        1.91417   0.00001  -0.00110   0.00080  -0.00028   1.91388
   A11        1.91006  -0.00004   0.00105  -0.00055   0.00052   1.91058
   A12        1.85788   0.00001   0.00087  -0.00031   0.00055   1.85843
   A13        2.27316  -0.00007  -0.00033  -0.00042  -0.00083   2.27232
   A14        2.18439   0.00012   0.00027   0.00059   0.00095   2.18533
   A15        1.82559  -0.00005   0.00004  -0.00018  -0.00014   1.82545
   A16        1.91522   0.00002  -0.00018   0.00009  -0.00005   1.91516
   A17        2.22977  -0.00006  -0.00055  -0.00019  -0.00075   2.22901
   A18        2.13803   0.00004   0.00072   0.00014   0.00085   2.13887
   A19        1.91382  -0.00002  -0.00001   0.00005   0.00002   1.91384
   A20        2.18559   0.00003  -0.00025   0.00025   0.00001   2.18560
   A21        2.18375  -0.00001   0.00029  -0.00031  -0.00002   2.18373
   A22        1.90766  -0.00003  -0.00017  -0.00019  -0.00036   1.90730
   A23        2.16879   0.00000  -0.00022  -0.00002  -0.00024   2.16855
   A24        2.20673   0.00002   0.00038   0.00022   0.00060   2.20733
   A25        1.86244   0.00008   0.00031   0.00025   0.00053   1.86298
   A26        1.98789  -0.00037  -0.00201  -0.00100  -0.00325   1.98464
   A27        2.41449   0.00032   0.00360   0.00207   0.00573   2.42022
   A28        1.94575   0.00000  -0.00012   0.00000  -0.00012   1.94563
   A29        1.91555  -0.00002  -0.00045   0.00003  -0.00042   1.91513
   A30        1.94522   0.00001   0.00028   0.00001   0.00029   1.94551
   A31        1.87432  -0.00001  -0.00003  -0.00011  -0.00014   1.87418
   A32        1.90352   0.00001   0.00035  -0.00002   0.00033   1.90385
   A33        1.87685   0.00001  -0.00004   0.00008   0.00005   1.87689
   A34        1.95427   0.00003   0.00040   0.00020   0.00049   1.95477
   A35        1.91199   0.00000   0.00036  -0.00026   0.00015   1.91214
   A36        1.91096   0.00000  -0.00060   0.00036  -0.00023   1.91073
   A37        1.91495  -0.00001   0.00081  -0.00046   0.00038   1.91533
   A38        1.91176  -0.00004  -0.00128   0.00008  -0.00116   1.91060
   A39        1.85739   0.00001   0.00029   0.00008   0.00035   1.85774
   A40        2.27036  -0.00003   0.00036  -0.00013   0.00011   2.27047
   A41        2.18719   0.00003  -0.00035   0.00018  -0.00008   2.18711
   A42        1.82559   0.00000  -0.00002  -0.00004  -0.00005   1.82554
   A43        1.91457  -0.00005  -0.00028  -0.00001  -0.00029   1.91427
   A44        2.22957   0.00000   0.00012  -0.00022  -0.00010   2.22947
   A45        2.13900   0.00005   0.00017   0.00021   0.00038   2.13938
   A46        1.91395   0.00001  -0.00001   0.00013   0.00011   1.91405
   A47        2.18619  -0.00002  -0.00019  -0.00012  -0.00030   2.18589
   A48        2.18301   0.00001   0.00018  -0.00002   0.00017   2.18318
   A49        1.90610  -0.00005   0.00006  -0.00019  -0.00016   1.90594
   A50        2.17128   0.00007   0.00040   0.00026   0.00067   2.17195
   A51        2.20581  -0.00002  -0.00046  -0.00007  -0.00052   2.20529
   A52        1.86453   0.00009   0.00026   0.00011   0.00041   1.86494
   A53        1.99005   0.00017   0.00023   0.00167   0.00179   1.99185
   A54        2.41866  -0.00027  -0.00098  -0.00138  -0.00223   2.41644
   A55        1.94679  -0.00004  -0.00018  -0.00033  -0.00051   1.94628
   A56        1.94651   0.00004  -0.00004   0.00043   0.00039   1.94689
   A57        1.91596   0.00000   0.00001   0.00000   0.00001   1.91598
   A58        1.89712   0.00000   0.00015   0.00008   0.00023   1.89736
   A59        1.87746   0.00002   0.00037   0.00018   0.00056   1.87801
   A60        1.87739  -0.00003  -0.00030  -0.00037  -0.00068   1.87672
   A61        1.98310  -0.00005  -0.00004  -0.00032  -0.00046   1.98264
   A62        1.90771   0.00003  -0.00031   0.00000  -0.00028   1.90743
   A63        1.90701   0.00001   0.00019   0.00024   0.00045   1.90746
   A64        1.90377   0.00001  -0.00046   0.00000  -0.00043   1.90334
   A65        1.90240   0.00001   0.00041  -0.00006   0.00038   1.90278
   A66        1.85553   0.00000   0.00023   0.00018   0.00040   1.85594
   A67        2.31666  -0.00004   0.00064  -0.00027   0.00024   2.31691
   A68        2.13751   0.00002  -0.00051   0.00013  -0.00028   2.13724
   A69        1.82900   0.00003  -0.00011   0.00015   0.00004   1.82904
   A70        1.90706  -0.00006  -0.00025  -0.00008  -0.00030   1.90675
   A71        2.24150   0.00001  -0.00017   0.00011  -0.00008   2.24142
   A72        2.13463   0.00005   0.00042  -0.00003   0.00037   2.13500
   A73        1.91311   0.00001   0.00018  -0.00010   0.00007   1.91318
   A74        2.18353   0.00001  -0.00004   0.00009   0.00006   2.18359
   A75        2.18653  -0.00002  -0.00014   0.00000  -0.00013   2.18640
   A76        1.90365   0.00003   0.00037   0.00003   0.00037   1.90401
   A77        2.16951  -0.00001  -0.00011   0.00010   0.00000   2.16951
   A78        2.20997  -0.00002  -0.00025  -0.00014  -0.00038   2.20960
   A79        1.87196   0.00000  -0.00019   0.00000  -0.00018   1.87179
   A80        2.22384   0.00009  -0.00331   0.00088  -0.00261   2.22122
   A81        2.18696  -0.00008   0.00352  -0.00074   0.00293   2.18989
   A82        1.98009   0.00005   0.00111   0.00064   0.00166   1.98175
   A83        2.13868  -0.00007   0.00442   0.00017   0.00450   2.14318
   A84        2.13490   0.00006  -0.00287   0.00106  -0.00189   2.13301
   A85        2.73754   0.00015   0.00385  -0.00066   0.00310   2.74064
   A86        1.67164  -0.00010   0.00060  -0.00146  -0.00099   1.67065
   A87        1.52482   0.00005  -0.00337   0.00022  -0.00315   1.52166
   A88        1.64595   0.00002   0.00359   0.00110   0.00456   1.65051
   A89        1.52216  -0.00002  -0.00062  -0.00026  -0.00064   1.52152
   A90        2.92568   0.00005  -0.00337   0.00155  -0.00181   2.92387
    D1       -3.13681   0.00001   0.00457  -0.00145   0.00312  -3.13368
    D2        1.01685   0.00000   0.00636  -0.00194   0.00442   1.02127
    D3       -1.01420   0.00001   0.00508  -0.00136   0.00371  -1.01049
    D4        1.07218   0.00001   0.00430  -0.00137   0.00293   1.07511
    D5       -1.05735   0.00000   0.00609  -0.00186   0.00423  -1.05311
    D6       -3.08840   0.00000   0.00481  -0.00128   0.00352  -3.08488
    D7       -1.05897  -0.00001   0.00451  -0.00175   0.00276  -1.05621
    D8        3.09468  -0.00002   0.00629  -0.00223   0.00406   3.09875
    D9        1.06363  -0.00001   0.00501  -0.00166   0.00335   1.06698
   D10       -0.05194  -0.00001  -0.01629  -0.00321  -0.01950  -0.07145
   D11        3.07695   0.00000  -0.01874  -0.00326  -0.02201   3.05494
   D12        2.07663  -0.00003  -0.01716  -0.00381  -0.02098   2.05565
   D13       -1.07767  -0.00003  -0.01961  -0.00386  -0.02349  -1.10115
   D14       -2.17452  -0.00004  -0.01613  -0.00405  -0.02017  -2.19470
   D15        0.95437  -0.00003  -0.01858  -0.00410  -0.02268   0.93169
   D16        3.12506   0.00001  -0.00309   0.00149  -0.00162   3.12344
   D17        0.00311  -0.00006  -0.00339  -0.00055  -0.00393  -0.00082
   D18       -0.00580   0.00000  -0.00103   0.00152   0.00049  -0.00531
   D19       -3.12775  -0.00007  -0.00133  -0.00051  -0.00181  -3.12957
   D20       -3.12265   0.00000   0.00334  -0.00192   0.00143  -3.12122
   D21        0.02659  -0.00001   0.00036  -0.00087  -0.00051   0.02608
   D22        0.00892   0.00000   0.00140  -0.00196  -0.00056   0.00837
   D23       -3.12502  -0.00001  -0.00158  -0.00092  -0.00249  -3.12751
   D24        0.00066  -0.00001   0.00030  -0.00056  -0.00026   0.00040
   D25       -2.97465  -0.00018  -0.00835  -0.00673  -0.01499  -2.98964
   D26        3.12384   0.00006   0.00056   0.00135   0.00189   3.12573
   D27        0.14853  -0.00012  -0.00809  -0.00482  -0.01284   0.13569
   D28       -0.00893  -0.00001  -0.00128   0.00170   0.00042  -0.00850
   D29        3.13583  -0.00004   0.00018  -0.00096  -0.00077   3.13506
   D30        3.12503   0.00000   0.00169   0.00066   0.00235   3.12738
   D31       -0.01340  -0.00003   0.00315  -0.00200   0.00117  -0.01223
   D32        0.00503   0.00001   0.00060  -0.00070  -0.00010   0.00493
   D33        2.91695   0.00013   0.01142   0.00724   0.01871   2.93566
   D34       -3.13981   0.00004  -0.00090   0.00203   0.00112  -3.13869
   D35       -0.22789   0.00017   0.00992   0.00998   0.01993  -0.20796
   D36        0.29429   0.00011  -0.01978  -0.00118  -0.02096   0.27333
   D37        2.30803   0.00008  -0.00401  -0.00272  -0.00678   2.30125
   D38       -1.04298   0.00012  -0.00830  -0.00143  -0.00971  -1.05268
   D39       -2.60648  -0.00007  -0.03142  -0.00965  -0.04108  -2.64756
   D40       -0.59275  -0.00010  -0.01565  -0.01120  -0.02689  -0.61964
   D41        2.33943  -0.00005  -0.01994  -0.00991  -0.02982   2.30961
   D42       -1.07141  -0.00003  -0.00193   0.00126  -0.00067  -1.07208
   D43        1.05721  -0.00002  -0.00038   0.00063   0.00025   1.05745
   D44        3.08793   0.00000  -0.00016   0.00078   0.00063   3.08855
   D45        3.13735   0.00000  -0.00152   0.00137  -0.00016   3.13719
   D46       -1.01722   0.00001   0.00002   0.00074   0.00076  -1.01646
   D47        1.01350   0.00002   0.00024   0.00089   0.00114   1.01464
   D48        1.06010  -0.00001  -0.00136   0.00124  -0.00012   1.05998
   D49       -3.09447   0.00000   0.00019   0.00061   0.00080  -3.09368
   D50       -1.06375   0.00001   0.00040   0.00076   0.00117  -1.06258
   D51        0.04632   0.00001  -0.00713   0.00239  -0.00471   0.04161
   D52       -3.08388   0.00003  -0.00410   0.00156  -0.00250  -3.08638
   D53       -2.08060   0.00000  -0.00842   0.00291  -0.00549  -2.08609
   D54        1.07239   0.00001  -0.00539   0.00208  -0.00329   1.06910
   D55        2.16972   0.00001  -0.00851   0.00304  -0.00547   2.16424
   D56       -0.96048   0.00003  -0.00547   0.00220  -0.00327  -0.96375
   D57       -3.12668   0.00001   0.00142  -0.00042   0.00105  -3.12563
   D58        0.00446  -0.00006   0.00352  -0.00367  -0.00013   0.00433
   D59        0.00531   0.00000  -0.00114   0.00029  -0.00081   0.00450
   D60        3.13645  -0.00008   0.00096  -0.00296  -0.00199   3.13446
   D61        3.12474   0.00000  -0.00137   0.00100  -0.00042   3.12432
   D62       -0.02638  -0.00001  -0.00279   0.00024  -0.00255  -0.02893
   D63       -0.00785   0.00002   0.00102   0.00034   0.00133  -0.00652
   D64        3.12423   0.00001  -0.00039  -0.00042  -0.00081   3.12342
   D65       -0.00092  -0.00001   0.00085  -0.00081   0.00001  -0.00092
   D66        3.01832  -0.00003  -0.00187   0.00147  -0.00037   3.01795
   D67       -3.13271   0.00006  -0.00111   0.00224   0.00112  -3.13159
   D68       -0.11347   0.00004  -0.00383   0.00453   0.00074  -0.11273
   D69        0.00762  -0.00002  -0.00053  -0.00087  -0.00138   0.00624
   D70       -3.13481  -0.00001  -0.00142  -0.00090  -0.00228  -3.13709
   D71       -3.12447  -0.00002   0.00088  -0.00011   0.00075  -3.12372
   D72        0.01628   0.00000  -0.00001  -0.00014  -0.00014   0.01614
   D73       -0.00408   0.00002  -0.00019   0.00102   0.00084  -0.00325
   D74       -2.97637  -0.00001   0.00325  -0.00256   0.00079  -2.97558
   D75        3.13837   0.00001   0.00073   0.00105   0.00175   3.14012
   D76        0.16609  -0.00003   0.00416  -0.00253   0.00171   0.16780
   D77       -0.23946   0.00000   0.01072  -0.00233   0.00846  -0.23101
   D78       -2.25795   0.00005  -0.00441  -0.00032  -0.00465  -2.26259
   D79        1.09834  -0.00001  -0.00135  -0.00198  -0.00330   1.09504
   D80        2.72462   0.00002   0.00706   0.00130   0.00838   2.73300
   D81        0.70614   0.00008  -0.00807   0.00330  -0.00472   0.70142
   D82       -2.22076   0.00002  -0.00501   0.00164  -0.00338  -2.22414
   D83       -1.06084   0.00000  -0.00121   0.00083  -0.00038  -1.06122
   D84        3.09154   0.00000  -0.00036   0.00106   0.00070   3.09223
   D85        1.06769  -0.00002  -0.00057   0.00070   0.00012   1.06782
   D86        1.06408   0.00001  -0.00117   0.00100  -0.00016   1.06392
   D87       -1.06673   0.00001  -0.00032   0.00123   0.00091  -1.06582
   D88       -3.09057  -0.00001  -0.00053   0.00087   0.00034  -3.09023
   D89       -3.14010   0.00000  -0.00157   0.00081  -0.00076  -3.14086
   D90        1.01227   0.00001  -0.00072   0.00103   0.00032   1.01259
   D91       -1.01157  -0.00001  -0.00093   0.00068  -0.00026  -1.01182
   D92       -0.01102  -0.00008  -0.02668  -0.01529  -0.04199  -0.05301
   D93        3.12573  -0.00009  -0.02358  -0.01381  -0.03742   3.08831
   D94        2.12197  -0.00008  -0.02744  -0.01552  -0.04298   2.07899
   D95       -1.02447  -0.00009  -0.02435  -0.01404  -0.03841  -1.06287
   D96       -2.14212  -0.00007  -0.02720  -0.01534  -0.04253  -2.18465
   D97        0.99464  -0.00007  -0.02410  -0.01385  -0.03796   0.95668
   D98        3.13843   0.00001   0.00408   0.00140   0.00547  -3.13928
   D99       -0.00542   0.00000   0.00196   0.00119   0.00315  -0.00227
   D100       0.00106   0.00001   0.00138   0.00011   0.00148   0.00254
   D101       3.14039   0.00001  -0.00074  -0.00010  -0.00083   3.13956
   D102      -3.13892  -0.00001  -0.00340  -0.00179  -0.00517   3.13909
   D103      -0.00314  -0.00002  -0.00213  -0.00230  -0.00443  -0.00757
   D104      -0.00101  -0.00002  -0.00104  -0.00067  -0.00170  -0.00271
   D105       3.13477  -0.00002   0.00023  -0.00118  -0.00096   3.13382
   D106      -0.00075   0.00000  -0.00123   0.00048  -0.00075  -0.00150
   D107      -3.11198  -0.00003  -0.00193  -0.00442  -0.00632  -3.11830
   D108      -3.14025   0.00000   0.00073   0.00068   0.00140  -3.13885
   D109       0.03171  -0.00003   0.00003  -0.00423  -0.00418   0.02753
   D110       0.00058   0.00002   0.00031   0.00099   0.00130   0.00188
   D111       3.13172   0.00000   0.00044   0.00001   0.00044   3.13215
   D112      -3.13519   0.00002  -0.00096   0.00151   0.00056  -3.13464
   D113      -0.00405   0.00000  -0.00083   0.00052  -0.00031  -0.00436
   D114       0.00010  -0.00001   0.00056  -0.00090  -0.00034  -0.00024
   D115       3.11214   0.00002   0.00108   0.00391   0.00499   3.11713
   D116      -3.13073   0.00001   0.00042   0.00012   0.00054  -3.13019
   D117      -0.01869   0.00004   0.00095   0.00492   0.00587  -0.01282
   D118      -1.66124  -0.00011  -0.01680  -0.00035  -0.01709  -1.67833
   D119       1.11614   0.00002  -0.01054  -0.00125  -0.01188   1.10426
   D120       2.80290   0.00003   0.00133   0.00355   0.00487   2.80777
   D121       1.51588  -0.00015  -0.01752  -0.00611  -0.02356   1.49233
   D122      -1.98992  -0.00002  -0.01126  -0.00700  -0.01834  -2.00827
   D123      -0.30315   0.00000   0.00061  -0.00220  -0.00160  -0.30475
   D124      -0.34837   0.00019   0.01244   0.00545   0.01783  -0.33054
   D125      -3.09700   0.00004   0.00754   0.00612   0.01372  -3.08328
   D126       1.48609   0.00002  -0.00497   0.00128  -0.00368   1.48241
   D127       3.06888   0.00000   0.00054  -0.00319  -0.00271   3.06616
   D128       0.32025  -0.00015  -0.00436  -0.00252  -0.00683   0.31342
   D129      -1.37985  -0.00016  -0.01687  -0.00736  -0.02423  -1.40408
         Item               Value     Threshold  Converged?
 Maximum Force            0.000360     0.000015     NO 
 RMS     Force            0.000064     0.000010     NO 
 Maximum Displacement     0.221393     0.000060     NO 
 RMS     Displacement     0.042588     0.000040     NO 
 Predicted change in Energy=-3.042659D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.603524   -3.737440    2.302327
      3          6           0       -1.689706   -3.147121    1.262834
      4          6           0       -1.517584   -1.833633    0.868960
      5          7           0       -0.784460   -3.874158    0.474430
      6          6           0       -0.097706   -3.019477   -0.344606
      7          7           0       -0.524217   -1.762395   -0.132157
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.977383    4.849385    1.783333
     10          6           0       -0.382272    3.850745    0.828249
     11          6           0       -0.679472    2.514457    0.638283
     12          7           0        0.652819    4.115951   -0.082565
     13          6           0        0.959162    2.976398   -0.776428
     14          7           0        0.160552    1.978054   -0.361566
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.353297   -0.317471    1.018848
     17          6           0        4.050147   -0.362264    0.264642
     18          6           0        2.749295   -0.022840    0.610273
     19          7           0        3.962948   -0.811148   -1.061896
     20          6           0        2.665867   -0.744442   -1.484205
     21          7           0        1.900667   -0.266079   -0.483651
     22          1           0       -4.029095   -3.117112    3.825249
     23          1           0       -4.029418   -2.064657    2.406954
     24          1           0       -2.704776   -1.966969    3.603149
     25          1           0       -3.312481   -4.427364    1.822630
     26          1           0       -2.014098   -4.338039    3.009805
     27          1           0       -2.023812   -0.960940    1.246149
     28          1           0       -0.660951   -4.881208    0.502759
     29          1           0        0.661038   -3.328709   -1.044309
     30          1           0       -2.886200    3.808035    2.119655
     31          1           0       -2.449956    4.964281    3.381197
     32          1           0       -1.619187    3.405523    3.314181
     33          1           0       -1.426156    5.680076    1.220083
     34          1           0       -0.179489    5.286928    2.400235
     35          1           0       -1.418444    1.923613    1.153432
     36          1           0        1.099501    5.017687   -0.215239
     37          1           0        1.723022    2.910707   -1.533889
     38          1           0        4.867582    1.315678    2.404770
     39          1           0        4.546131   -0.310277    3.061899
     40          1           0        6.205458    0.282845    2.924789
     41          1           0        5.762665   -1.335815    1.089060
     42          1           0        6.081956    0.269732    0.440920
     43          1           0        2.384833    0.363956    1.547147
     44          1           0        4.745916   -1.131643   -1.622272
     45          1           0        2.332600   -1.025049   -2.471073
     46          8           0       -1.874581    0.366649   -1.107299
     47          1           0       -2.495592   -0.359890   -1.306139
     48          1           0       -2.197484    1.243943   -1.389254
     49         27           0        0.003679    0.054921   -0.582429
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547382   0.000000
     3  C    2.531281   1.504687   0.000000
     4  C    3.003018   2.618833   1.382033   0.000000
     5  N    3.876757   2.582420   1.403436   2.203831   0.000000
     6  C    4.758002   3.714949   2.265970   2.212470   1.368551
     7  N    4.388106   3.761785   2.285132   1.412122   2.212514
     8  C    6.996091   7.975441   7.503310   6.335762   8.478043
     9  C    7.979749   8.754842   8.045026   6.766877   8.823302
    10  C    7.503262   8.042848   7.132207   5.796787   7.743453
    11  C    6.317423   6.749610   5.784817   4.434133   6.391579
    12  N    8.486828   8.829905   7.749177   6.404186   8.137436
    13  C    8.083346   8.200432   6.976574   5.654907   7.178788
    14  N    6.766309   6.885006   5.685908   4.342729   5.986680
    15  C    9.117457   8.801423   7.807222   7.239050   7.565186
    16  C    9.274021   8.755255   7.594099   7.037771   7.114666
    17  C    8.270304   7.734035   6.457378   5.790488   5.979201
    18  C    7.112755   6.731565   5.467330   4.642429   5.228626
    19  N    8.629968   7.937237   6.543213   5.899992   5.854931
    20  C    7.811640   7.145792   5.682439   4.921889   5.053329
    21  N    6.802521   6.332436   4.923555   3.996401   4.598485
    22  H    1.094256   2.176316   3.469815   4.085909   4.725332
    23  H    1.097343   2.200528   2.820460   2.954337   4.187923
    24  H    1.097125   2.199308   2.810729   2.983788   4.136891
    25  H    2.177461   1.099421   2.141447   3.295237   2.917974
    26  H    2.176542   1.099393   2.139023   3.331935   2.855752
    27  H    2.836401   3.026637   2.211627   1.077094   3.258587
    28  H    4.361601   2.884482   2.154787   3.186791   1.014990
    29  H    5.814033   4.693015   3.298769   3.262245   2.166460
    30  H    6.545576   7.552977   7.109145   5.938499   8.132661
    31  H    7.675616   8.769691   8.417855   7.307002   9.452046
    32  H    6.310231   7.281119   6.866597   5.782576   7.858417
    33  H    8.754263   9.552332   8.831234   7.522464   9.604747
    34  H    8.584410   9.344771   8.643357   7.405247   9.380843
    35  H    5.334878   5.896770   5.079164   3.769304   5.871723
    36  H    9.471007   9.833757   8.753769   7.413852   9.115364
    37  H    8.845023   8.810983   7.494375   6.227679   7.507011
    38  H    9.179021   9.020084   8.013652   7.283352   7.912407
    39  H    8.267784   7.964921   7.083077   6.625574   6.914582
    40  H   10.028729   9.703005   8.767005   8.267484   8.493756
    41  H    9.451720   8.788226   7.671301   7.300568   7.048816
    42  H   10.250137   9.744732   8.529311   7.896858   8.020013
    43  H    6.685180   6.501957   5.386127   4.529701   5.399700
    44  H    9.511636   8.729657   7.335068   6.777202   6.519402
    45  H    8.129257   7.382935   5.884233   5.160770   5.148736
    46  O    5.372776   5.385207   4.242439   2.978974   4.655607
    47  H    5.022708   4.943735   3.875271   2.803475   4.295169
    48  H    6.041013   6.213438   5.154886   3.877276   5.627159
    49  Co   5.671633   5.431512   4.065172   2.826200   4.144367
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344359   0.000000
     8  C    8.081671   6.781774   0.000000
     9  C    8.198839   6.898558   1.547317   0.000000
    10  C    6.975422   5.696478   2.530211   1.504535   0.000000
    11  C    5.650571   4.348465   2.998443   2.617591   1.382056
    12  N    7.179575   5.995234   3.877967   2.584001   1.404041
    13  C    6.103603   5.007161   4.758082   3.716270   2.266917
    14  N    5.004229   3.809528   4.384188   3.760323   2.284138
    15  C    6.852801   6.620759   8.270359   7.732957   6.840799
    16  C    6.234844   6.160989   8.835331   8.207213   7.092750
    17  C    4.963532   4.800273   7.999346   7.398903   6.141126
    18  C    4.242293   3.780626   6.728239   6.245221   4.985868
    19  N    4.677621   4.680164   8.686863   8.033918   6.647317
    20  C    3.756569   3.611219   8.015408   7.432428   5.979493
    21  N    3.405001   2.870988   6.763000   6.292087   4.886832
    22  H    5.731758   5.457151   7.672164   8.771970   8.416197
    23  H    4.892967   4.338765   6.585800   7.583390   7.126427
    24  H    4.846582   4.330034   6.275752   7.263492   6.851269
    25  H    4.124783   4.324080   8.772299   9.566207   8.837534
    26  H    4.082063   4.327309   8.552203   9.326723   8.630076
    27  H    3.236968   2.188800   5.370225   5.928192   5.101137
    28  H    2.121630   3.185719   9.453688   9.819595   8.742460
    29  H    1.077451   2.165684   8.840965   8.806884   7.492631
    30  H    7.775809   6.455952   1.097185   2.200252   2.817661
    31  H    9.118940   7.829450   1.094297   2.175969   3.468836
    32  H    7.548659   6.307423   1.097005   2.200033   2.812123
    33  H    8.938414   7.617902   2.177568   1.099407   2.142354
    34  H    8.748554   7.498320   2.176512   1.099384   2.138898
    35  H    5.331286   4.004877   2.829932   3.025137   2.212065
    36  H    8.126872   6.972293   4.364805   2.887224   2.155522
    37  H    6.316370   5.371483   5.815614   4.696235   3.300853
    38  H    7.141899   6.706864   7.500274   6.858344   6.039283
    39  H    6.364689   6.165960   8.000414   7.665902   6.825866
    40  H    7.830974   7.669188   9.140472   8.587748   7.779690
    41  H    6.263710   6.418584   9.711466   9.174255   8.045413
    42  H    7.044442   6.935378   9.310455   8.521124   7.399994
    43  H    4.603190   3.975425   5.978609   5.610647   4.509033
    44  H    5.353226   5.512948   9.661029   8.951369   7.558277
    45  H    3.795523   3.765052   8.562085   7.972762   6.483010
    46  O    3.899337   2.703186   5.412002   5.408849   4.255849
    47  H    3.707803   2.689158   6.093172   6.243905   5.172154
    48  H    4.865912   3.663084   5.053602   4.955116   3.873981
    49  Co   3.085249   1.945265   5.677344   5.435642   4.067830
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204406   0.000000
    13  C    2.213576   1.368894   0.000000
    14  N    1.411760   2.211509   1.344091   0.000000
    15  C    6.565580   6.479076   5.983372   6.031052   0.000000
    16  C    6.675249   6.554604   5.777631   5.842909   1.542500
    17  C    5.548371   5.631767   4.667406   4.582376   2.551187
    18  C    4.265572   4.690931   3.758051   3.413157   3.091924
    19  N    5.958382   6.016008   4.842492   4.767423   3.875322
    20  C    5.129978   5.444298   4.154329   3.866382   4.792699
    21  N    3.955658   4.573859   3.389072   2.842365   4.458817
    22  H    7.286378   9.460896   9.120802   7.813021   9.956759
    23  H    5.942948   8.143769   7.773808   6.447020   9.548321
    24  H    5.742428   7.865104   7.552617   6.284288   8.325706
    25  H    7.518265   9.609455   8.934078   7.606712   9.769690
    26  H    7.373062   9.388565   8.756530   7.482531   8.606968
    27  H    3.775598   5.891066   5.337751   3.999235   7.451320
    28  H    7.396930   9.111392   8.124227   6.962141   8.064256
    29  H    6.226610   7.506530   6.317833   5.373859   6.780336
    30  H    2.955919   4.179623   4.885257   4.334511   8.852575
    31  H    4.081645   4.727000   5.732330   5.453492   9.042743
    32  H    2.972792   4.147843   4.854391   4.326228   7.576881
    33  H    3.304114   2.909556   4.121368   4.327149   8.654631
    34  H    3.322808   2.868487   4.089775   4.323403   7.368947
    35  H    1.077290   3.259473   3.238167   2.188928   6.964456
    36  H    3.187382   1.015014   2.121670   3.184714   6.819797
    37  H    3.263024   2.168937   1.077750   2.164601   5.912213
    38  H    5.943681   5.638492   5.306011   5.499771   1.097024
    39  H    6.415603   6.681095   6.196882   6.015802   1.096971
    40  H    7.590156   7.387062   6.962605   7.086237   1.094322
    41  H    7.518572   7.563398   6.719291   6.668562   2.170145
    42  H    7.127036   6.674052   5.920388   6.214931   2.170245
    43  H    3.852357   4.442218   3.775764   3.346031   2.978601
    44  H    6.916574   6.830914   5.650749   5.682004   4.322947
    45  H    5.591849   5.912403   4.557382   4.264557   5.843938
    46  O    3.014701   4.636281   3.866571   2.700835   7.936376
    47  H    3.916751   5.607386   4.831846   3.662418   8.604724
    48  H    2.833632   4.252069   3.652584   2.674957   8.406910
    49  Co   2.829514   4.142851   3.079872   1.942120   6.036343
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506331   0.000000
    18  C    2.652276   1.388122   0.000000
    19  N    2.550742   1.403141   2.211455   0.000000
    20  C    3.697277   2.262909   2.216869   1.365728   0.000000
    21  N    3.765740   2.278038   1.405704   2.210084   1.347395
    22  H   10.185439   9.248852   8.115243   9.647508   8.868055
    23  H    9.644420   8.530359   7.303974   8.802393   7.855631
    24  H    8.621601   7.703875   6.517963   8.219313   7.497970
    25  H    9.624604   8.553401   7.590440   8.621449   7.761426
    26  H    8.625971   7.753565   6.860656   8.046290   7.417017
    27  H    7.408607   6.181808   4.905805   6.418006   5.430912
    28  H    7.567379   6.532381   5.936756   6.355625   5.668208
    29  H    5.944869   4.690332   4.245849   4.152232   3.300195
    30  H    9.280134   8.303335   6.979445   8.852680   8.033574
    31  H    9.714337   8.963053   7.718912   9.706801   9.079279
    32  H    8.230721   7.459038   6.176442   8.251702   7.655613
    33  H    9.053842   8.210520   7.094330   8.739900   8.082838
    34  H    7.995576   7.373190   6.322608   8.144486   7.717665
    35  H    7.134216   5.993385   4.631819   6.430083   5.545921
    36  H    6.934094   6.154710   5.367514   6.549158   6.104581
    37  H    5.487850   4.400291   3.775761   4.369468   3.775122
    38  H    2.196332   2.839689   3.082043   4.166476   4.920952
    39  H    2.196730   2.841364   3.053147   4.194837   4.938720
    40  H    2.172365   3.483951   4.170790   4.703119   5.746586
    41  H    1.099789   2.135459   3.321677   2.853221   4.069591
    42  H    1.099887   2.135120   3.349762   2.813707   4.050224
    43  H    3.091152   2.223844   1.077115   3.267785   3.239849
    44  H    2.829718   2.153250   3.193775   1.014780   2.120281
    45  H    4.669564   3.297482   3.266918   2.165541   1.078756
    46  O    7.565100   6.125025   4.947928   5.955334   4.689590
    47  H    8.186111   6.731571   5.594200   6.478890   5.178827
    48  H    8.077825   6.659442   5.483929   6.502421   5.254986
    49  Co   5.596532   4.155174   2.994494   4.081148   2.922230
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.864928   0.000000
    23  H    6.837865   1.766132   0.000000
    24  H    6.387884   1.768044   1.787485   0.000000
    25  H    7.057772   2.498155   2.537286   3.097273   0.000000
    26  H    6.641571   2.493155   3.097290   2.539894   1.761579
    27  H    4.344718   3.914333   2.566733   2.651652   3.742873
    28  H    5.369759   5.049294   4.785968   4.720426   2.996439
    29  H    3.351227   6.764223   5.958978   5.897618   5.021477
    30  H    6.803654   7.223083   5.989825   5.965261   8.251772
    31  H    7.824425   8.246198   7.269788   6.939483   9.559084
    32  H    6.347721   6.972347   6.046085   5.488687   8.151448
    33  H    7.023334   9.536913   8.256302   8.111176  10.299594
    34  H    6.593916   9.352969   8.298663   7.774516  10.223343
    35  H    4.300149   6.273996   4.928976   4.774139   6.661090
    36  H    5.350896  10.430868   9.129146   8.822587  10.622029
    37  H    3.350602   9.906656   8.565925   8.353819   9.511562
    38  H    4.432551  10.040829   9.517525   8.339814  10.011736
    39  H    4.423953   9.055139   8.777634   7.457429   8.957901
    40  H    5.518152  10.822044  10.513402   9.214885  10.676704
    41  H    4.304972  10.321740   9.907217   8.855312   9.615304
    42  H    4.315680  11.187392  10.561939   9.602561  10.593738
    43  H    2.180711   7.645003   6.912312   5.963596   7.449298
    44  H    3.184510  10.517528   9.701117   9.138687   9.363060
    45  H    2.170818   9.191930   8.084010   7.947235   7.866294
    46  O    3.878373   6.411596   4.785870   5.321965   5.799535
    47  H    4.473520   6.023707   4.364162   5.169871   5.196234
    48  H    4.460395   7.040216   5.358546   5.957465   6.612348
    49  Co   1.926489   6.764074   5.449302   5.379854   6.072241
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.809905   0.000000
    28  H    2.900227   4.216458   0.000000
    29  H    4.960941   4.249817   2.559556   0.000000
    30  H    8.240840   4.924413   9.114221   8.574770   0.000000
    31  H    9.319927   6.312548  10.412473   9.901367   1.765984
    32  H    7.759597   4.848348   8.802967   8.339409   1.787241
    33  H   10.193694   6.667905  10.613238   9.520612   2.538798
    34  H    9.817196   6.615837  10.354864   9.316682   3.097118
    35  H    6.558141   2.948850   6.877700   6.061452   2.576615
    36  H   10.374247   6.901791  10.079823   8.398924   4.775019
    37  H    9.335713   6.062758   8.399120   6.348056   5.949665
    38  H    8.926819   7.349606   8.519608   7.152726   8.149495
    39  H    7.698194   6.847224   7.386225   6.408262   8.549145
    40  H    9.429788   8.490332   8.926435   7.716065   9.784348
    41  H    8.554569   7.797079   7.360462   5.877881  10.115542
    42  H    9.663167   8.238108   8.485446   6.673907   9.785988
    43  H    6.602933   4.613253   6.154616   4.829378   6.322440
    44  H    8.799710   7.354332   6.914420   4.674117   9.831157
    45  H    7.740136   5.727144   5.716204   3.183807   8.465776
    46  O    6.253326   2.706192   5.621849   4.482076   4.824909
    47  H    5.889386   2.664209   5.203877   4.341284   5.409274
    48  H    7.109421   3.440496   6.592277   5.403636   4.400152
    49  Co   6.022762   2.913141   5.097523   3.477701   5.453304
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767595   0.000000
    33  H    2.496186   3.097757   0.000000
    34  H    2.494275   2.539234   1.761109   0.000000
    35  H    3.908019   2.627773   3.757062   3.794919   0.000000
    36  H    5.053301   4.737842   2.979573   2.923869   4.217416
    37  H    6.766756   5.909229   5.017080   4.974264   4.250277
    38  H    8.234808   6.875511   7.750006   6.422131   6.438132
    39  H    8.767448   7.202914   8.657069   7.355133   6.648960
    40  H    9.850906   8.433731   9.501456   8.129179   7.997106
    41  H   10.601520   9.051143  10.045847   8.993836   7.886465
    42  H   10.172391   8.797523   9.287124   8.259350   7.713558
    43  H    6.921121   5.329702   6.549179   5.615973   4.129462
    44  H   10.675934   9.244944   9.621485   9.035388   7.418791
    45  H    9.643338   8.289497   8.527109   8.359502   5.991825
    46  O    6.451036   5.371170   5.818101   6.275769   2.782643
    47  H    7.093659   6.024432   6.633753   7.140595   3.524787
    48  H    6.054903   5.208565   5.204120   5.897309   2.744832
    49  Co   6.769968   5.389229   6.077487   6.025257   2.920215
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562612   0.000000
    38  H    5.896418   5.286342   0.000000
    39  H    7.141855   6.282194   1.782941   0.000000
    40  H    7.638671   6.846730   1.768355   1.767472   0.000000
    41  H    7.988321   6.421178   3.092359   2.534516   2.487172
    42  H    6.913644   5.465796   2.534841   3.092685   2.486972
    43  H    5.139581   4.051756   2.793802   2.724018   4.062222
    44  H    7.286312   5.048396   4.713942   4.759834   4.980643
    45  H    6.566884   4.091464   5.973188   6.002033   6.769412
    46  O    5.592235   4.426845   7.661073   7.685440   9.030603
    47  H    6.559961   5.342788   8.413958   8.286620   9.696501
    48  H    5.146801   4.262557   8.019658   8.228287   9.494425
    49  Co   5.095556   3.466545   5.845546   5.835098   7.128435
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760629   0.000000
    43  H    3.809043   3.860224   0.000000
    44  H    2.902893   2.829419   4.225724   0.000000
    45  H    4.953430   4.920754   4.251842   2.560453   0.000000
    46  O    8.127109   8.106346   5.018835   6.807427   4.636494
    47  H    8.653797   8.776272   5.699451   7.289374   5.011082
    48  H    8.727036   8.535089   5.513117   7.342242   5.180765
    49  Co   6.155805   6.167563   3.209438   4.997802   3.187034
                   46         47         48         49
    46  O    0.000000
    47  H    0.976243   0.000000
    48  H    0.976427   1.633419   0.000000
    49  Co   1.974974   2.634802   2.628661   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.643806    1.899383    1.915517
      2          6           0       -5.029868    0.522868    1.323440
      3          6           0       -3.935158   -0.050052    0.464688
      4          6           0       -2.721767    0.492776    0.086490
      5          7           0       -3.951996   -1.323439   -0.125087
      6          6           0       -2.787725   -1.526575   -0.815116
      7          7           0       -2.012889   -0.433005   -0.710071
      8          6           0        1.781298    4.657156    1.674646
      9          6           0        2.993157    4.008446    0.964181
     10          6           0        2.594328    2.802947    0.157129
     11          6           0        1.346099    2.251246   -0.061113
     12          7           0        3.477784    1.968779   -0.546433
     13          6           0        2.776787    0.959125   -1.148989
     14          7           0        1.469041    1.103776   -0.874294
     15          6           0        2.656065   -3.480937    2.860003
     16          6           0        2.367442   -4.157059    1.503956
     17          6           0        1.669139   -3.257347    0.518093
     18          6           0        1.186194   -1.958882    0.605491
     19          7           0        1.373956   -3.661999   -0.792604
     20          6           0        0.740002   -2.648816   -1.453493
     21          7           0        0.611253   -1.594520   -0.624423
     22          1           0       -5.460890    2.276530    2.538036
     23          1           0       -4.464024    2.640238    1.126229
     24          1           0       -3.751119    1.826485    2.549140
     25          1           0       -5.950729    0.622459    0.731137
     26          1           0       -5.258602   -0.176381    2.140384
     27          1           0       -2.323081    1.459331    0.345243
     28          1           0       -4.713560   -1.990815   -0.055539
     29          1           0       -2.551379   -2.429681   -1.353113
     30          1           0        1.034241    5.010259    0.952815
     31          1           0        2.113115    5.525040    2.252712
     32          1           0        1.303566    3.958288    2.372340
     33          1           0        3.476702    4.749060    0.311210
     34          1           0        3.743642    3.716426    1.712608
     35          1           0        0.397681    2.596128    0.315866
     36          1           0        4.482409    2.099529   -0.608787
     37          1           0        3.221659    0.180791   -1.747178
     38          1           0        3.309592   -2.607613    2.743087
     39          1           0        1.731005   -3.164156    3.357255
     40          1           0        3.162788   -4.186764    3.525269
     41          1           0        1.753139   -5.054267    1.668834
     42          1           0        3.312896   -4.506099    1.063456
     43          1           0        1.212942   -1.290114    1.449416
     44          1           0        1.601721   -4.567953   -1.189025
     45          1           0        0.413640   -2.703252   -2.480255
     46          8           0       -0.929327    1.704060   -1.961494
     47          1           0       -1.856973    1.758483   -2.260762
     48          1           0       -0.362881    2.416332   -2.315355
     49         27           0       -0.180224    0.100238   -1.085638
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2022990      0.1783974      0.1197950
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.3275560283 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13251 LenP2D=   52359.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999985    0.000814   -0.002204    0.005045 Ang=   0.64 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  2.08D-02 DF= -8.42D-07 DXR=  9.43D-02 DFR=  8.98D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  2 DX= -1.46D-02 DF= -1.80D-07 DXR=  5.12D-02 DFR=  2.63D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  1 and  2.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Minimum is close to point  3 DX=  4.66D-02 DF= -3.03D-07 DXR=  7.20D-02 DFR=  5.22D-03 which will be used.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
 LinEq1:  Iter=  0 NonCon=     1 RMS=5.54D-05 Max=1.67D-03 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.05D-06 Max=1.67D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.17D-06 Max=2.02D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.41D-06 Max=3.17D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.43D-06 Max=1.38D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.16D-06 Max=1.02D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.94D-06 Max=9.23D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.83D-06 Max=1.00D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.71D-06 Max=6.53D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=9.95D-07 Max=8.05D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.71D-07 Max=3.79D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=5.88D-07 Max=2.08D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.95D-07 Max=2.25D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=4.46D-07 Max=1.86D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.96D-07 Max=8.02D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.81D-07 Max=4.80D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.67D-07 Max=7.27D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.08D-07 Max=7.88D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=6.18D-08 Max=3.44D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=5.15D-08 Max=2.52D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=3.41D-08 Max=2.62D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.25D-08 Max=1.23D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.59D-08 Max=7.97D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=9.90D-09 Max=3.76D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=7.33D-09 Max=3.20D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=3.82D-09 Max=1.87D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=3.16D-09 Max=1.51D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    26 iterations.
 Restarting incremental Fock formation.
     Minimum is close to point  2 DX=  4.44D-06 DF=  0.00D+00 DXR=  4.44D-06 DFR=  0.00D+00 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.25D-08 Max=1.03D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.05D-08 Max=2.11D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=3.59D-08 Max=2.40D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.33D-08 Max=2.04D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.26D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.27D-08 Max=9.43D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.34D-08 Max=1.37D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.73D-08 Max=9.21D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.35D-08 Max=4.51D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.05D-08 Max=4.06D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=8.58D-09 Max=3.75D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=7.26D-09 Max=3.27D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=5.74D-09 Max=2.13D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.40D-09 Max=1.83D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=2.01D-09 Max=7.73D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.02D-09 Max=6.56D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.21D-09 Max=3.93D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=9.29D-10 Max=2.67D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=6.49D-10 Max=2.24D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=4.12D-10 Max=1.92D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.30D-10 Max=1.66D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.83D-10 Max=1.07D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.43D-10 Max=7.30D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=5.84D-11 Max=1.56D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=3.26D-11 Max=7.62D-10 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.84D-11 Max=7.97D-10 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=1.22D-11 Max=7.29D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     1 RMS=1.07D-11 Max=8.79D-10 NDo=     1
 LinEq1:  Iter= 28 NonCon=     0 RMS=6.22D-12 Max=4.09D-10 NDo=     1
 Linear equations converged to 4.724D-11 4.724D-10 after    28 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54404099     a.u. after   10 cycles
            Convg  =    0.4337D-08                    76 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13251 LenP2D=   52359.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000081421    0.000113036    0.000097204
      3        6           0.000232565    0.000064120    0.000050053
      4        6          -0.000101184   -0.000123199   -0.000076287
      5        7          -0.000017466   -0.000013580    0.000029969
      6        6          -0.000285095    0.000015094   -0.000150984
      7        7           0.000608708   -0.000092741    0.000190416
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000030239   -0.000023858    0.000041831
     10        6           0.000159538   -0.000082460    0.000012118
     11        6          -0.000073617    0.000201671   -0.000197958
     12        7          -0.000166636    0.000056422   -0.000020182
     13        6           0.000034948    0.000003789   -0.000106172
     14        7           0.000120564   -0.000189839    0.000368857
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000009672    0.000040917    0.000026234
     17        6          -0.000015298    0.000089915   -0.000110680
     18        6           0.000067317   -0.000295123   -0.000067130
     19        7           0.000039792   -0.000079127    0.000087476
     20        6          -0.000176233   -0.000114580   -0.000153220
     21        7           0.000137839    0.000310500    0.000576631
     22        1          -0.000059124   -0.000018357   -0.000018468
     23        1           0.000017035   -0.000009363    0.000099662
     24        1          -0.000078154   -0.000083368   -0.000088159
     25        1          -0.000009719   -0.000036973    0.000081221
     26        1          -0.000036636    0.000015105   -0.000094826
     27        1           0.000069459    0.000028389    0.000050650
     28        1           0.000000014   -0.000003801   -0.000039177
     29        1           0.000074035    0.000026352    0.000095443
     30        1           0.000024913   -0.000002484    0.000030125
     31        1          -0.000018385   -0.000001075    0.000011304
     32        1          -0.000010483    0.000019787   -0.000035136
     33        1           0.000010885   -0.000034582   -0.000007922
     34        1          -0.000046802    0.000044304   -0.000032519
     35        1           0.000095825   -0.000006742    0.000085879
     36        1           0.000011279   -0.000011118    0.000006795
     37        1           0.000047828   -0.000002882    0.000060142
     38        1          -0.000016375   -0.000005903   -0.000005972
     39        1           0.000021485    0.000001253    0.000017508
     40        1           0.000002195   -0.000015585    0.000013841
     41        1          -0.000012480   -0.000011462    0.000044976
     42        1          -0.000000373   -0.000060137   -0.000017256
     43        1           0.000004957    0.000063661   -0.000068800
     44        1           0.000019509    0.000052820   -0.000014921
     45        1           0.000008108    0.000079230   -0.000032592
     46        8           0.000220324    0.000423148   -0.000183930
     47        1          -0.000021764   -0.000121181    0.000057309
     48        1          -0.000153803   -0.000138159    0.000097850
     49       27          -0.000744691   -0.000113393   -0.000603734
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000744691 RMS     0.000143974

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000289225 RMS     0.000058379
 Search for a local minimum.
 Step number  48 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48
 DE= -3.59D-05 DEPred=-3.04D-05 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 1.45D-01 DXNew= 1.1548D+00 4.3409D-01
 Trust test= 1.18D+00 RLast= 1.45D-01 DXMaxT set to 6.87D-01
 ITU=  1  1  1  1  1  0 -1 -1  0  0  1  0  0 -1 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00160   0.00168   0.00207   0.00232   0.00239
     Eigenvalues ---    0.00253   0.00365   0.00504   0.00834   0.00946
     Eigenvalues ---    0.01289   0.01331   0.01460   0.01496   0.01693
     Eigenvalues ---    0.01811   0.01853   0.01886   0.01906   0.01935
     Eigenvalues ---    0.01953   0.02081   0.02153   0.02173   0.02250
     Eigenvalues ---    0.02311   0.02384   0.03410   0.03608   0.03971
     Eigenvalues ---    0.04025   0.04140   0.04379   0.04497   0.04817
     Eigenvalues ---    0.05052   0.05101   0.05306   0.05333   0.05337
     Eigenvalues ---    0.05377   0.05456   0.05461   0.05570   0.05633
     Eigenvalues ---    0.05646   0.07106   0.09213   0.09337   0.09442
     Eigenvalues ---    0.09577   0.09972   0.11720   0.11959   0.12394
     Eigenvalues ---    0.12898   0.13058   0.13288   0.13816   0.15892
     Eigenvalues ---    0.15956   0.15960   0.15982   0.15997   0.15999
     Eigenvalues ---    0.16001   0.16003   0.16007   0.16009   0.16019
     Eigenvalues ---    0.16031   0.16057   0.16078   0.16142   0.16188
     Eigenvalues ---    0.16289   0.16395   0.16603   0.21028   0.21953
     Eigenvalues ---    0.22290   0.22494   0.22824   0.23039   0.23441
     Eigenvalues ---    0.23488   0.23789   0.24212   0.24507   0.25042
     Eigenvalues ---    0.25537   0.27447   0.27890   0.28039   0.30613
     Eigenvalues ---    0.31726   0.32230   0.32437   0.33707   0.33719
     Eigenvalues ---    0.33747   0.33829   0.33961   0.34012   0.34025
     Eigenvalues ---    0.34041   0.34107   0.34189   0.34208   0.34251
     Eigenvalues ---    0.34303   0.34568   0.36012   0.36125   0.36197
     Eigenvalues ---    0.36332   0.36369   0.36426   0.39254   0.39789
     Eigenvalues ---    0.40008   0.42700   0.42861   0.43343   0.45269
     Eigenvalues ---    0.45437   0.45439   0.45574   0.45604   0.45833
     Eigenvalues ---    0.47413   0.49443   0.49674   0.50236   0.50860
     Eigenvalues ---    0.54371   0.54754   0.549601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-2.65148398D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.45209   -0.78898    0.00252    0.25852    0.07584
 Iteration  1 RMS(Cart)=  0.00795040 RMS(Int)=  0.00003514
 Iteration  2 RMS(Cart)=  0.00004859 RMS(Int)=  0.00001541
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001541
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00007   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427  -0.00003  -0.00001   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00008   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644  -0.00001  -0.00001   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00004   0.00002   0.00000   0.00000   7.95294
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00001   0.00002   0.00000   0.00000   9.87690
   Y15        0.52824  -0.00004  -0.00001   0.00000   0.00000   0.52824
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92413  -0.00007  -0.00015   0.00005  -0.00011   2.92402
    R2        2.06784   0.00003   0.00005   0.00000   0.00006   2.06790
    R3        2.07368  -0.00008  -0.00004   0.00013   0.00010   2.07378
    R4        2.07327  -0.00014  -0.00013   0.00010  -0.00002   2.07324
    R5        2.84345   0.00010   0.00010  -0.00013  -0.00002   2.84342
    R6        2.07760  -0.00001   0.00006   0.00008   0.00014   2.07775
    R7        2.07755  -0.00009  -0.00015   0.00023   0.00009   2.07764
    R8        2.61166  -0.00008  -0.00006   0.00007   0.00004   2.61170
    R9        2.65211  -0.00001   0.00005  -0.00006  -0.00002   2.65209
   R10        2.66852   0.00000  -0.00030  -0.00001  -0.00029   2.66823
   R11        2.03541   0.00001   0.00001   0.00003   0.00004   2.03545
   R12        2.58619   0.00002   0.00016   0.00015   0.00030   2.58648
   R13        1.91805   0.00000   0.00000   0.00002   0.00002   1.91807
   R14        2.54047  -0.00007  -0.00017   0.00003  -0.00013   2.54034
   R15        2.03609  -0.00002   0.00002  -0.00003   0.00000   2.03608
   R16        3.67602   0.00000  -0.00075   0.00131   0.00058   3.67660
   R17        2.92400  -0.00001  -0.00016   0.00016  -0.00001   2.92400
   R18        2.07338  -0.00003   0.00000   0.00010   0.00010   2.07348
   R19        2.06792   0.00001  -0.00001   0.00001   0.00001   2.06793
   R20        2.07304  -0.00004  -0.00005   0.00009   0.00004   2.07308
   R21        2.84316  -0.00003   0.00007  -0.00003   0.00006   2.84322
   R22        2.07758  -0.00003  -0.00001   0.00014   0.00013   2.07771
   R23        2.07754  -0.00003   0.00003   0.00002   0.00005   2.07758
   R24        2.61171  -0.00010  -0.00010   0.00007   0.00000   2.61170
   R25        2.65325  -0.00011  -0.00004  -0.00008  -0.00013   2.65313
   R26        2.66784  -0.00007  -0.00010  -0.00013  -0.00021   2.66763
   R27        2.03578  -0.00002  -0.00002   0.00000  -0.00002   2.03577
   R28        2.58684   0.00002   0.00012   0.00009   0.00020   2.58703
   R29        1.91810  -0.00001   0.00000   0.00002   0.00001   1.91811
   R30        2.53996   0.00009  -0.00009   0.00013   0.00004   2.54000
   R31        2.03665  -0.00001   0.00000  -0.00001  -0.00001   2.03664
   R32        3.67008  -0.00002  -0.00029   0.00024  -0.00003   3.67005
   R33        2.91490   0.00002  -0.00001   0.00008   0.00007   2.91497
   R34        2.07307   0.00000  -0.00003   0.00002  -0.00001   2.07306
   R35        2.07298   0.00000  -0.00002   0.00004   0.00002   2.07299
   R36        2.06797   0.00001   0.00004  -0.00002   0.00002   2.06799
   R37        2.84655   0.00001  -0.00008   0.00025   0.00018   2.84674
   R38        2.07830   0.00001   0.00000   0.00008   0.00008   2.07838
   R39        2.07849  -0.00002  -0.00001  -0.00010  -0.00012   2.07837
   R40        2.62317  -0.00007  -0.00008   0.00012   0.00007   2.62324
   R41        2.65155  -0.00002  -0.00001  -0.00009  -0.00010   2.65145
   R42        2.65640  -0.00014  -0.00004  -0.00010  -0.00012   2.65627
   R43        2.03545  -0.00004  -0.00002  -0.00003  -0.00005   2.03540
   R44        2.58085   0.00009  -0.00005   0.00009   0.00004   2.58089
   R45        1.91766   0.00001   0.00001  -0.00002  -0.00001   1.91765
   R46        2.54621   0.00007   0.00004   0.00003   0.00007   2.54627
   R47        2.03855   0.00001   0.00002  -0.00002   0.00000   2.03855
   R48        3.64054   0.00006   0.00000   0.00011   0.00013   3.64066
   R49        1.84483   0.00009  -0.00008   0.00026   0.00018   1.84501
   R50        1.84518  -0.00010   0.00004  -0.00007  -0.00003   1.84515
   R51        3.73216  -0.00001  -0.00056  -0.00054  -0.00111   3.73105
    A1        1.91557  -0.00002  -0.00001  -0.00014  -0.00015   1.91542
    A2        1.94577   0.00009   0.00015   0.00007   0.00022   1.94599
    A3        1.94430  -0.00003  -0.00010   0.00032   0.00022   1.94452
    A4        1.87427  -0.00005  -0.00016  -0.00017  -0.00033   1.87394
    A5        1.87749   0.00003  -0.00002   0.00005   0.00003   1.87752
    A6        1.90388  -0.00003   0.00013  -0.00014  -0.00001   1.90387
    A7        1.95581   0.00008   0.00006  -0.00017  -0.00008   1.95573
    A8        1.91190  -0.00008  -0.00053   0.00044  -0.00010   1.91180
    A9        1.91068   0.00004   0.00042  -0.00008   0.00033   1.91101
   A10        1.91388   0.00003   0.00041  -0.00052  -0.00011   1.91377
   A11        1.91058  -0.00006  -0.00023   0.00048   0.00024   1.91082
   A12        1.85843  -0.00002  -0.00016  -0.00014  -0.00030   1.85813
   A13        2.27232  -0.00003  -0.00044  -0.00023  -0.00063   2.27169
   A14        2.18533   0.00006   0.00053   0.00021   0.00070   2.18603
   A15        1.82545  -0.00002  -0.00009   0.00004  -0.00005   1.82541
   A16        1.91516   0.00006   0.00006   0.00013   0.00018   1.91534
   A17        2.22901  -0.00001  -0.00018   0.00004  -0.00013   2.22889
   A18        2.13887  -0.00005   0.00013  -0.00020  -0.00007   2.13880
   A19        1.91384  -0.00002   0.00001  -0.00019  -0.00017   1.91367
   A20        2.18560   0.00004   0.00014   0.00013   0.00028   2.18588
   A21        2.18373  -0.00002  -0.00015   0.00005  -0.00010   2.18363
   A22        1.90730   0.00004  -0.00015   0.00024   0.00010   1.90740
   A23        2.16855  -0.00001   0.00005  -0.00024  -0.00019   2.16836
   A24        2.20733  -0.00003   0.00010   0.00000   0.00009   2.20742
   A25        1.86298  -0.00005   0.00016  -0.00023  -0.00006   1.86291
   A26        1.98464  -0.00011  -0.00048  -0.00097  -0.00138   1.98326
   A27        2.42022   0.00018   0.00074   0.00198   0.00267   2.42289
   A28        1.94563   0.00002  -0.00001   0.00011   0.00010   1.94573
   A29        1.91513   0.00003  -0.00001   0.00000  -0.00001   1.91513
   A30        1.94551  -0.00002   0.00003  -0.00004  -0.00001   1.94551
   A31        1.87418  -0.00002  -0.00005  -0.00017  -0.00022   1.87396
   A32        1.90385  -0.00001   0.00001   0.00002   0.00003   1.90388
   A33        1.87689   0.00000   0.00003   0.00006   0.00009   1.87699
   A34        1.95477  -0.00008   0.00003  -0.00031  -0.00024   1.95452
   A35        1.91214   0.00005  -0.00003   0.00010   0.00005   1.91219
   A36        1.91073   0.00001   0.00015   0.00008   0.00023   1.91096
   A37        1.91533  -0.00001  -0.00017  -0.00006  -0.00024   1.91508
   A38        1.91060   0.00006   0.00001   0.00028   0.00027   1.91088
   A39        1.85774  -0.00002   0.00002  -0.00008  -0.00006   1.85768
   A40        2.27047  -0.00010  -0.00031  -0.00028  -0.00054   2.26993
   A41        2.18711   0.00006   0.00033   0.00018   0.00047   2.18759
   A42        1.82554   0.00004  -0.00002   0.00010   0.00007   1.82562
   A43        1.91427   0.00005  -0.00001   0.00012   0.00010   1.91437
   A44        2.22947  -0.00004  -0.00011  -0.00012  -0.00023   2.22924
   A45        2.13938  -0.00001   0.00010  -0.00001   0.00010   2.13947
   A46        1.91405  -0.00003   0.00006  -0.00024  -0.00017   1.91388
   A47        2.18589   0.00002  -0.00006   0.00018   0.00011   2.18600
   A48        2.18318   0.00001  -0.00001   0.00007   0.00007   2.18324
   A49        1.90594   0.00000  -0.00017   0.00025   0.00009   1.90603
   A50        2.17195  -0.00001   0.00019  -0.00021  -0.00003   2.17192
   A51        2.20529   0.00002  -0.00002  -0.00005  -0.00007   2.20523
   A52        1.86494  -0.00006   0.00014  -0.00024  -0.00010   1.86484
   A53        1.99185   0.00018   0.00008   0.00103   0.00117   1.99302
   A54        2.41644  -0.00011   0.00011  -0.00065  -0.00060   2.41584
   A55        1.94628  -0.00001  -0.00014   0.00009  -0.00005   1.94623
   A56        1.94689   0.00002   0.00021  -0.00006   0.00014   1.94703
   A57        1.91598   0.00000   0.00000   0.00001   0.00001   1.91598
   A58        1.89736   0.00000   0.00003   0.00003   0.00006   1.89742
   A59        1.87801   0.00001   0.00006   0.00013   0.00018   1.87820
   A60        1.87672  -0.00002  -0.00016  -0.00020  -0.00036   1.87636
   A61        1.98264  -0.00001  -0.00023   0.00035   0.00015   1.98280
   A62        1.90743  -0.00001   0.00005  -0.00039  -0.00035   1.90708
   A63        1.90746   0.00002   0.00010   0.00014   0.00023   1.90769
   A64        1.90334   0.00001   0.00001  -0.00010  -0.00009   1.90325
   A65        1.90278  -0.00001  -0.00001   0.00012   0.00009   1.90287
   A66        1.85594   0.00000   0.00009  -0.00015  -0.00005   1.85589
   A67        2.31691  -0.00010  -0.00020   0.00001  -0.00015   2.31675
   A68        2.13724   0.00009   0.00012   0.00011   0.00019   2.13743
   A69        1.82904   0.00001   0.00008  -0.00012  -0.00004   1.82900
   A70        1.90675   0.00006  -0.00005   0.00013   0.00007   1.90683
   A71        2.24142  -0.00001   0.00003  -0.00002   0.00001   2.24144
   A72        2.13500  -0.00005   0.00002  -0.00011  -0.00009   2.13492
   A73        1.91318  -0.00002  -0.00005   0.00006   0.00002   1.91320
   A74        2.18359   0.00000   0.00005  -0.00013  -0.00008   2.18351
   A75        2.18640   0.00002  -0.00001   0.00006   0.00005   2.18645
   A76        1.90401  -0.00006  -0.00001   0.00000   0.00000   1.90401
   A77        2.16951   0.00003   0.00005   0.00001   0.00005   2.16957
   A78        2.20960   0.00002  -0.00005  -0.00001  -0.00006   2.20953
   A79        1.87179   0.00001   0.00003  -0.00008  -0.00005   1.87173
   A80        2.22122   0.00028   0.00050   0.00073   0.00128   2.22250
   A81        2.18989  -0.00029  -0.00048  -0.00064  -0.00117   2.18872
   A82        1.98175  -0.00006   0.00025  -0.00002   0.00025   1.98200
   A83        2.14318  -0.00020  -0.00015  -0.00025  -0.00039   2.14279
   A84        2.13301   0.00028   0.00049   0.00128   0.00178   2.13479
   A85        2.74064   0.00009   0.00028  -0.00009   0.00028   2.74092
   A86        1.67065  -0.00011  -0.00128  -0.00014  -0.00138   1.66927
   A87        1.52166   0.00008   0.00101  -0.00037   0.00067   1.52233
   A88        1.65051   0.00000  -0.00008  -0.00014  -0.00020   1.65031
   A89        1.52152  -0.00002   0.00011   0.00018   0.00023   1.52175
   A90        2.92387   0.00011   0.00059   0.00134   0.00194   2.92581
    D1       -3.13368   0.00000  -0.00021  -0.00090  -0.00111  -3.13479
    D2        1.02127  -0.00004  -0.00041  -0.00043  -0.00084   1.02043
    D3       -1.01049   0.00000  -0.00016  -0.00046  -0.00062  -1.01111
    D4        1.07511   0.00001  -0.00009  -0.00064  -0.00073   1.07438
    D5       -1.05311  -0.00003  -0.00029  -0.00017  -0.00047  -1.05358
    D6       -3.08488   0.00002  -0.00005  -0.00020  -0.00025  -3.08512
    D7       -1.05621   0.00001  -0.00030  -0.00073  -0.00103  -1.05724
    D8        3.09875  -0.00003  -0.00050  -0.00027  -0.00077   3.09798
    D9        1.06698   0.00001  -0.00025  -0.00030  -0.00055   1.06643
   D10       -0.07145   0.00003  -0.00405   0.00677   0.00273  -0.06872
   D11        3.05494   0.00007  -0.00422   0.00896   0.00474   3.05968
   D12        2.05565   0.00000  -0.00438   0.00686   0.00247   2.05812
   D13       -1.10115   0.00005  -0.00455   0.00904   0.00449  -1.09666
   D14       -2.19470  -0.00004  -0.00447   0.00666   0.00219  -2.19251
   D15        0.93169   0.00001  -0.00464   0.00884   0.00421   0.93589
   D16        3.12344   0.00004   0.00029  -0.00007   0.00023   3.12367
   D17       -0.00082   0.00005  -0.00034   0.00183   0.00149   0.00067
   D18       -0.00531   0.00001   0.00043  -0.00191  -0.00148  -0.00679
   D19       -3.12957   0.00001  -0.00020  -0.00002  -0.00022  -3.12979
   D20       -3.12122  -0.00005  -0.00041  -0.00031  -0.00073  -3.12196
   D21        0.02608  -0.00002  -0.00022  -0.00084  -0.00106   0.02502
   D22        0.00837  -0.00001  -0.00055   0.00141   0.00085   0.00922
   D23       -3.12751   0.00001  -0.00036   0.00088   0.00052  -3.12699
   D24        0.00040   0.00000  -0.00016   0.00175   0.00159   0.00199
   D25       -2.98964  -0.00007  -0.00254  -0.00228  -0.00483  -2.99447
   D26        3.12573  -0.00001   0.00043  -0.00002   0.00041   3.12614
   D27        0.13569  -0.00008  -0.00195  -0.00406  -0.00602   0.12967
   D28       -0.00850   0.00001   0.00048  -0.00036   0.00011  -0.00839
   D29        3.13506  -0.00003  -0.00096  -0.00114  -0.00210   3.13296
   D30        3.12738  -0.00001   0.00029   0.00016   0.00044   3.12783
   D31       -0.01223  -0.00005  -0.00115  -0.00062  -0.00177  -0.01400
   D32        0.00493  -0.00001  -0.00019  -0.00083  -0.00102   0.00391
   D33        2.93566   0.00004   0.00298   0.00426   0.00723   2.94289
   D34       -3.13869   0.00004   0.00128  -0.00003   0.00125  -3.13744
   D35       -0.20796   0.00008   0.00445   0.00506   0.00951  -0.19846
   D36        0.27333   0.00013   0.00447  -0.00375   0.00072   0.27405
   D37        2.30125  -0.00007   0.00144  -0.00464  -0.00318   2.29807
   D38       -1.05268   0.00004   0.00206  -0.00338  -0.00133  -1.05402
   D39       -2.64756   0.00007   0.00110  -0.00915  -0.00806  -2.65562
   D40       -0.61964  -0.00012  -0.00192  -0.01005  -0.01196  -0.63160
   D41        2.30961  -0.00001  -0.00131  -0.00879  -0.01011   2.29950
   D42       -1.07208   0.00003   0.00052  -0.00197  -0.00145  -1.07353
   D43        1.05745   0.00000   0.00029  -0.00219  -0.00189   1.05556
   D44        3.08855   0.00000   0.00038  -0.00217  -0.00180   3.08675
   D45        3.13719   0.00002   0.00060  -0.00183  -0.00123   3.13596
   D46       -1.01646  -0.00001   0.00037  -0.00205  -0.00167  -1.01814
   D47        1.01464  -0.00001   0.00046  -0.00204  -0.00158   1.01306
   D48        1.05998   0.00001   0.00055  -0.00189  -0.00134   1.05864
   D49       -3.09368  -0.00002   0.00032  -0.00211  -0.00178  -3.09546
   D50       -1.06258  -0.00001   0.00041  -0.00209  -0.00169  -1.06426
   D51        0.04161   0.00003   0.00103   0.00041   0.00144   0.04305
   D52       -3.08638   0.00001   0.00063   0.00007   0.00069  -3.08569
   D53       -2.08609   0.00004   0.00117   0.00053   0.00170  -2.08439
   D54        1.06910   0.00001   0.00078   0.00019   0.00096   1.07006
   D55        2.16424   0.00004   0.00125   0.00050   0.00175   2.16600
   D56       -0.96375   0.00001   0.00085   0.00016   0.00101  -0.96274
   D57       -3.12563   0.00000  -0.00029  -0.00067  -0.00098  -3.12660
   D58        0.00433  -0.00005  -0.00224  -0.00180  -0.00404   0.00029
   D59        0.00450   0.00002   0.00005  -0.00038  -0.00035   0.00415
   D60        3.13446  -0.00003  -0.00190  -0.00151  -0.00341   3.13105
   D61        3.12432  -0.00003   0.00059  -0.00041   0.00019   3.12452
   D62       -0.02893   0.00002   0.00025   0.00095   0.00120  -0.02772
   D63       -0.00652  -0.00005   0.00028  -0.00068  -0.00039  -0.00691
   D64        3.12342   0.00000  -0.00006   0.00068   0.00062   3.12403
   D65       -0.00092   0.00001  -0.00036   0.00132   0.00097   0.00005
   D66        3.01795   0.00001   0.00172   0.00211   0.00385   3.02180
   D67       -3.13159   0.00006   0.00147   0.00238   0.00384  -3.12775
   D68       -0.11273   0.00006   0.00355   0.00317   0.00673  -0.10600
   D69        0.00624   0.00005  -0.00052   0.00155   0.00102   0.00726
   D70       -3.13709   0.00004  -0.00045   0.00107   0.00061  -3.13648
   D71       -3.12372   0.00001  -0.00018   0.00019   0.00001  -3.12370
   D72        0.01614  -0.00001  -0.00011  -0.00029  -0.00040   0.01574
   D73       -0.00325  -0.00004   0.00053  -0.00173  -0.00120  -0.00445
   D74       -2.97558  -0.00008  -0.00236  -0.00303  -0.00540  -2.98098
   D75        3.14012  -0.00003   0.00046  -0.00124  -0.00078   3.13935
   D76        0.16780  -0.00007  -0.00243  -0.00254  -0.00498   0.16282
   D77       -0.23101  -0.00009  -0.00292   0.00014  -0.00280  -0.23380
   D78       -2.26259   0.00012   0.00032   0.00103   0.00131  -2.26128
   D79        1.09504   0.00001  -0.00032  -0.00034  -0.00066   1.09438
   D80        2.73300  -0.00007   0.00012   0.00141   0.00152   2.73452
   D81        0.70142   0.00015   0.00335   0.00230   0.00563   0.70704
   D82       -2.22414   0.00004   0.00272   0.00093   0.00366  -2.22048
   D83       -1.06122   0.00001   0.00024   0.00063   0.00087  -1.06035
   D84        3.09223   0.00000   0.00033   0.00081   0.00114   3.09337
   D85        1.06782   0.00001   0.00014   0.00113   0.00126   1.06908
   D86        1.06392   0.00001   0.00032   0.00069   0.00102   1.06493
   D87       -1.06582   0.00001   0.00042   0.00086   0.00129  -1.06453
   D88       -3.09023   0.00001   0.00023   0.00118   0.00141  -3.08882
   D89       -3.14086   0.00000   0.00026   0.00041   0.00067  -3.14019
   D90        1.01259  -0.00001   0.00036   0.00058   0.00094   1.01353
   D91       -1.01182   0.00000   0.00016   0.00090   0.00107  -1.01076
   D92       -0.05301  -0.00004  -0.00563  -0.00715  -0.01278  -0.06579
   D93        3.08831  -0.00003  -0.00521  -0.00646  -0.01166   3.07665
   D94        2.07899  -0.00004  -0.00570  -0.00749  -0.01319   2.06580
   D95       -1.06287  -0.00004  -0.00529  -0.00679  -0.01207  -1.07495
   D96       -2.18465  -0.00005  -0.00559  -0.00765  -0.01325  -2.19790
   D97        0.95668  -0.00004  -0.00517  -0.00696  -0.01213   0.94455
   D98       -3.13928  -0.00002   0.00046   0.00091   0.00138  -3.13790
   D99       -0.00227   0.00003   0.00042   0.00151   0.00192  -0.00035
   D100       0.00254  -0.00002   0.00010   0.00031   0.00041   0.00295
   D101       3.13956   0.00003   0.00005   0.00090   0.00095   3.14051
   D102       3.13909   0.00002  -0.00073   0.00018  -0.00055   3.13854
   D103      -0.00757  -0.00003  -0.00095  -0.00171  -0.00266  -0.01023
   D104      -0.00271   0.00003  -0.00041   0.00071   0.00030  -0.00241
   D105       3.13382  -0.00003  -0.00063  -0.00118  -0.00181   3.13201
   D106      -0.00150   0.00001   0.00025  -0.00122  -0.00097  -0.00247
   D107      -3.11830  -0.00001  -0.00198  -0.00164  -0.00363  -3.12193
   D108      -3.13885  -0.00003   0.00030  -0.00177  -0.00147  -3.14032
   D109       0.02753  -0.00005  -0.00193  -0.00219  -0.00413   0.02340
   D110       0.00188  -0.00002   0.00059  -0.00151  -0.00092   0.00096
   D111       3.13215  -0.00005   0.00017  -0.00179  -0.00162   3.13054
   D112      -3.13464   0.00003   0.00081   0.00039   0.00119  -3.13344
   D113      -0.00436   0.00000   0.00039   0.00011   0.00049  -0.00387
   D114      -0.00024   0.00001  -0.00051   0.00166   0.00115   0.00091
   D115       3.11713   0.00004   0.00169   0.00209   0.00378   3.12091
   D116      -3.13019   0.00003  -0.00008   0.00194   0.00186  -3.12832
   D117      -0.01282   0.00006   0.00212   0.00238   0.00450  -0.00832
   D118      -1.67833   0.00001   0.00084   0.00045   0.00128  -1.67705
   D119       1.10426   0.00005   0.00059   0.00021   0.00082   1.10507
   D120       2.80777   0.00001   0.00095   0.00137   0.00232   2.81009
   D121       1.49233  -0.00002  -0.00179  -0.00006  -0.00186   1.49047
   D122      -2.00827   0.00003  -0.00204  -0.00030  -0.00232  -2.01059
   D123      -0.30475  -0.00002  -0.00168   0.00086  -0.00082  -0.30557
   D124      -0.33054   0.00007   0.00020   0.00096   0.00117  -0.32937
   D125      -3.08328  -0.00001   0.00011   0.00100   0.00110  -3.08218
   D126       1.48241   0.00005  -0.00019  -0.00003  -0.00022   1.48218
   D127       3.06616  -0.00002  -0.00311  -0.00409  -0.00718   3.05898
   D128       0.31342  -0.00010  -0.00320  -0.00404  -0.00725   0.30617
   D129      -1.40408  -0.00005  -0.00350  -0.00507  -0.00857  -1.41265
         Item               Value     Threshold  Converged?
 Maximum Force            0.000286     0.000015     NO 
 RMS     Force            0.000059     0.000010     NO 
 Maximum Displacement     0.056205     0.000060     NO 
 RMS     Displacement     0.007953     0.000040     NO 
 Predicted change in Energy=-5.117835D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.607501   -3.738736    2.300268
      3          6           0       -1.693101   -3.149734    1.260558
      4          6           0       -1.516204   -1.835667    0.870686
      5          7           0       -0.794320   -3.878199    0.466112
      6          6           0       -0.105904   -3.023437   -0.351707
      7          7           0       -0.525068   -1.765126   -0.132472
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.980593    4.850145    1.780142
     10          6           0       -0.384241    3.850541    0.826792
     11          6           0       -0.679676    2.513368    0.640352
     12          7           0        0.649186    4.115257   -0.085948
     13          6           0        0.956595    2.974271   -0.777186
     14          7           0        0.159385    1.975921   -0.359589
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.349303   -0.333255    1.025213
     17          6           0        4.046954   -0.372394    0.269119
     18          6           0        2.746988   -0.028115    0.613417
     19          7           0        3.959373   -0.821075   -1.057407
     20          6           0        2.663005   -0.749253   -1.481126
     21          7           0        1.898434   -0.268795   -0.481047
     22          1           0       -4.030477   -3.116354    3.824576
     23          1           0       -4.027970   -2.061371    2.408349
     24          1           0       -2.702495   -1.970063    3.604168
     25          1           0       -3.319077   -4.425881    1.820285
     26          1           0       -2.019319   -4.342407    3.006235
     27          1           0       -2.017040   -0.962008    1.252858
     28          1           0       -0.675588   -4.885950    0.489861
     29          1           0        0.650169   -3.333527   -1.053913
     30          1           0       -2.886699    3.805428    2.122081
     31          1           0       -2.450206    4.964548    3.380757
     32          1           0       -1.616257    3.407363    3.314578
     33          1           0       -1.432675    5.677909    1.215093
     34          1           0       -0.183081    5.291909    2.394571
     35          1           0       -1.415145    1.922110    1.159998
     36          1           0        1.094706    5.017222   -0.221001
     37          1           0        1.719959    2.907728   -1.535065
     38          1           0        4.877545    1.318680    2.393565
     39          1           0        4.539898   -0.297246    3.067224
     40          1           0        6.204820    0.278362    2.926102
     41          1           0        5.747759   -1.355107    1.106927
     42          1           0        6.085123    0.239989    0.442480
     43          1           0        2.383144    0.360867    1.549594
     44          1           0        4.741960   -1.143115   -1.617421
     45          1           0        2.329854   -1.027291   -2.468758
     46          8           0       -1.876384    0.365399   -1.105138
     47          1           0       -2.497684   -0.361235   -1.303198
     48          1           0       -2.202299    1.243585   -1.380720
     49         27           0        0.001636    0.053051   -0.581985
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547324   0.000000
     3  C    2.531158   1.504675   0.000000
     4  C    3.002058   2.618455   1.382051   0.000000
     5  N    3.877028   2.582867   1.403428   2.203799   0.000000
     6  C    4.757767   3.715186   2.265953   2.212236   1.368708
     7  N    4.387232   3.761634   2.285164   1.411968   2.212663
     8  C    6.996091   7.977115   7.506148   6.337319   8.482622
     9  C    7.980013   8.757068   8.048336   6.768609   8.828667
    10  C    7.502735   8.044324   7.134783   5.797951   7.748011
    11  C    6.315648   6.749862   5.786399   4.434742   6.394969
    12  N    8.485807   8.830926   7.751096   6.404495   8.141487
    13  C    8.080847   8.199875   6.976870   5.653823   7.181074
    14  N    6.763235   6.883880   5.685853   4.341587   5.988493
    15  C    9.117457   8.805585   7.811719   7.237985   7.577397
    16  C    9.264892   8.748360   7.588372   7.029673   7.115007
    17  C    8.263117   7.729139   6.453278   5.783751   5.980586
    18  C    7.107729   6.729392   5.466048   4.637697   5.233135
    19  N    8.622664   7.931618   6.538048   5.893121   5.853607
    20  C    7.806455   7.142421   5.679331   4.917021   5.053230
    21  N    6.798473   6.330850   4.922613   3.992746   4.601721
    22  H    1.094285   2.176175   3.469673   4.084996   4.725717
    23  H    1.097395   2.200674   2.820208   2.953696   4.186841
    24  H    1.097114   2.199405   2.811229   2.982829   4.138781
    25  H    2.177393   1.099496   2.141411   3.295648   2.916871
    26  H    2.176770   1.099439   2.139222   3.331282   2.858029
    27  H    2.834702   3.025877   2.211593   1.077113   3.258555
    28  H    4.362545   2.885474   2.154936   3.186831   1.015000
    29  H    5.813861   4.693308   3.298707   3.262030   2.166493
    30  H    6.542614   7.551432   7.109233   5.938535   8.133782
    31  H    7.675833   8.771508   8.420809   7.308607   9.456811
    32  H    6.312831   7.285473   6.871712   5.785497   7.865668
    33  H    8.751805   9.551493   8.831601   7.521929   9.606647
    34  H    8.588123   9.350897   8.650289   7.409574   9.390604
    35  H    5.332443   5.896363   5.080450   3.770252   5.874562
    36  H    9.470366   9.835138   8.755916   7.414224   9.119707
    37  H    8.841995   8.809777   7.493820   6.225767   7.508336
    38  H    9.190100   9.033940   8.026445   7.290342   7.930490
    39  H    8.265495   7.969780   7.088794   6.623283   6.931298
    40  H   10.026790   9.704934   8.769437   8.264869   8.503911
    41  H    9.430886   8.770183   7.655761   7.283673   7.040982
    42  H   10.244236   9.738754   8.524097   7.891253   8.017903
    43  H    6.681772   6.502061   5.387359   4.526653   5.407392
    44  H    9.504036   8.723539   7.329345   6.770150   6.517070
    45  H    8.125298   7.380583   5.881898   5.157278   5.147970
    46  O    5.369885   5.382866   4.241022   2.979648   4.652720
    47  H    5.019160   4.940095   3.872458   2.804109   4.289632
    48  H    6.033532   6.207849   5.151397   3.875738   5.623688
    49  Co   5.669235   5.430712   4.065087   2.825128   4.145694
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344288   0.000000
     8  C    8.085919   6.784119   0.000000
     9  C    8.203850   6.901261   1.547313   0.000000
    10  C    6.979822   5.698749   2.530024   1.504566   0.000000
    11  C    5.654168   4.350480   2.997542   2.617288   1.382054
    12  N    7.183435   5.996660   3.877887   2.584286   1.403974
    13  C    6.105934   5.007280   4.757567   3.716386   2.266812
    14  N    5.006398   3.809920   4.383307   3.760208   2.284126
    15  C    6.863958   6.622463   8.270359   7.736251   6.842650
    16  C    6.236367   6.156194   8.838877   8.216151   7.100497
    17  C    4.965851   4.796286   8.001346   7.405021   6.146517
    18  C    4.247636   3.778876   6.728938   6.249281   4.989398
    19  N    4.677060   4.675141   8.688189   8.038512   6.651405
    20  C    3.756908   3.607585   8.015093   7.434038   5.980828
    21  N    3.409128   2.869472   6.762270   6.293275   4.887738
    22  H    5.731688   5.456367   7.671698   8.771921   8.415425
    23  H    4.891429   4.337494   6.582172   7.579592   7.122415
    24  H    4.847765   4.329627   6.278704   7.266860   6.853288
    25  H    4.124182   4.324276   8.772028   9.566336   8.837390
    26  H    4.083700   4.327429   8.556423   9.331948   8.634110
    27  H    3.236751   2.188634   5.369473   5.927341   5.099823
    28  H    2.121728   3.185828   9.459122   9.825955   8.747839
    29  H    1.077449   2.165668   8.845825   8.812703   7.497859
    30  H    7.777265   6.456886   1.097239   2.200362   2.818173
    31  H    9.123319   7.831823   1.094301   2.175964   3.468711
    32  H    7.554998   6.310902   1.097026   2.200042   2.811289
    33  H    8.940280   7.618297   2.177657   1.099478   2.142256
    34  H    8.757453   7.503642   2.176698   1.099410   2.139144
    35  H    5.334585   4.007296   2.828297   3.024369   2.211931
    36  H    8.130852   6.973647   4.365119   2.887793   2.155528
    37  H    6.317660   5.370565   5.815150   4.696440   3.300746
    38  H    7.157183   6.714086   7.508754   6.867701   6.045783
    39  H    6.380022   6.168193   7.988163   7.656894   6.816950
    40  H    7.840354   7.669557   9.141855   8.593287   7.783527
    41  H    6.259098   6.407228   9.707575   9.177640   8.048520
    42  H    7.043401   6.931499   9.325460   8.542085   7.418656
    43  H    4.611271   3.975788   5.978873   5.614400   4.512060
    44  H    5.351583   5.507591   9.662427   8.956015   7.562323
    45  H    3.794657   3.762074   8.560653   7.972230   6.482300
    46  O    3.896981   2.703935   5.411313   5.407424   4.255005
    47  H    3.703143   2.689373   6.092402   6.242358   5.171321
    48  H    4.864280   3.663819   5.047055   4.948826   3.869711
    49  Co   3.086968   1.945571   5.677719   5.436591   4.068720
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204413   0.000000
    13  C    2.213420   1.368999   0.000000
    14  N    1.411651   2.211683   1.344110   0.000000
    15  C    6.564828   6.482545   5.984651   6.030516   0.000000
    16  C    6.678322   6.566204   5.786558   5.846813   1.542535
    17  C    5.550358   5.640027   4.673889   4.585090   2.551425
    18  C    4.266367   4.696532   3.762127   3.414467   3.092440
    19  N    5.960006   6.022328   4.847664   4.769700   3.875248
    20  C    5.130194   5.446599   4.155959   3.866850   4.792743
    21  N    3.955328   4.575657   3.390020   2.842146   4.459112
    22  H    7.284292   9.459791   9.118267   7.809830   9.957690
    23  H    5.938445   8.139290   7.768604   6.441673   9.546106
    24  H    5.742574   7.866502   7.551929   6.282716   8.324511
    25  H    7.517437   9.608948   8.932551   7.604907   9.774888
    26  H    7.375208   9.392262   8.758088   7.483100   8.613466
    27  H    3.773850   5.888954   5.334592   3.996028   7.443840
    28  H    7.400850   9.116376   8.127269   6.964483   8.081076
    29  H    6.230988   7.511414   6.321296   5.377099   6.795148
    30  H    2.955653   4.180176   4.885435   4.334099   8.851907
    31  H    4.080793   4.727111   5.732014   5.452710   9.043048
    32  H    2.971177   4.146918   4.852800   4.324515   7.575039
    33  H    3.303278   2.910109   4.121582   4.326545   8.658993
    34  H    3.323278   2.868825   4.090275   4.324171   7.374997
    35  H    1.077280   3.259409   3.238036   2.188878   6.959748
    36  H    3.187420   1.015021   2.121808   3.184893   6.824619
    37  H    3.262853   2.169013   1.077744   2.164578   5.913493
    38  H    5.948424   5.643390   5.307400   5.502078   1.097018
    39  H    6.405717   6.674602   6.190506   6.008263   1.096980
    40  H    7.590533   7.393191   6.966070   7.086942   1.094334
    41  H    7.516297   7.572534   6.726711   6.669058   2.169948
    42  H    7.139322   6.696741   5.938491   6.226648   2.170400
    43  H    3.852382   4.447139   3.778733   3.346413   2.979399
    44  H    6.918205   6.837154   5.655780   5.684234   4.322598
    45  H    5.591074   5.911702   4.556287   4.263661   5.843856
    46  O    3.015397   4.634511   3.865169   2.700737   7.937011
    47  H    3.917382   5.605664   4.830562   3.662337   8.605424
    48  H    2.831159   4.248988   3.652141   2.675178   8.407244
    49  Co   2.830451   4.143294   3.079541   1.942105   6.037959
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506428   0.000000
    18  C    2.652307   1.388158   0.000000
    19  N    2.550918   1.403088   2.211406   0.000000
    20  C    3.697430   2.262895   2.216801   1.365748   0.000000
    21  N    3.765829   2.278073   1.405639   2.210130   1.347430
    22  H   10.176558   9.242049   8.110659   9.640527   8.863202
    23  H    9.634973   8.522520   7.297668   8.794740   7.849765
    24  H    8.611713   7.696113   6.512496   8.211634   7.492608
    25  H    9.618863   8.549577   7.589072   8.616935   7.759008
    26  H    8.619416   7.749353   6.859764   8.041002   7.414264
    27  H    7.396632   6.171500   4.896631   6.408954   5.424274
    28  H    7.570531   6.536307   5.943724   6.356109   5.669502
    29  H    5.950315   4.696473   4.254690   4.154908   3.303406
    30  H    9.282432   8.304409   6.979294   8.853382   8.032897
    31  H    9.718418   8.965396   7.719823   9.708421   9.079116
    32  H    8.231187   7.458776   6.175490   8.251156   7.654300
    33  H    9.064512   8.217503   7.098612   8.745011   8.084095
    34  H    8.007802   7.382078   6.329334   8.151359   7.721196
    35  H    7.131802   5.991072   4.628766   6.428638   5.544639
    36  H    6.948544   6.164735   5.374171   6.556798   6.107349
    37  H    5.498285   4.407855   3.780203   4.375740   3.777004
    38  H    2.196323   2.839522   3.085783   4.163028   4.918716
    39  H    2.196871   2.842188   3.050922   4.198093   4.941106
    40  H    2.172410   3.484169   4.171216   4.703099   5.746661
    41  H    1.099830   2.135506   3.317995   2.857947   4.071951
    42  H    1.099826   2.135229   3.353244   2.809685   4.048426
    43  H    3.091097   2.223860   1.077087   3.267711   3.239746
    44  H    2.829886   2.153155   3.193710   1.014775   2.120321
    45  H    4.669753   3.297467   3.266826   2.165587   1.078754
    46  O    7.565518   6.125263   4.948115   5.955338   4.689335
    47  H    8.185200   6.730869   5.593833   6.478075   5.178313
    48  H    8.080943   6.662320   5.485366   6.506424   5.258580
    49  Co   5.597308   4.155716   2.995418   4.080907   2.921478
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.861232   0.000000
    23  H    6.832584   1.765982   0.000000
    24  H    6.383717   1.768077   1.787513   0.000000
    25  H    7.056905   2.497626   2.537569   3.097330   0.000000
    26  H    6.641102   2.493521   3.097623   2.540132   1.761481
    27  H    4.337961   3.912655   2.566632   2.648525   3.743753
    28  H    5.374605   5.050453   4.785113   4.723310   2.994949
    29  H    3.358411   6.764264   5.957401   5.898907   5.020873
    30  H    6.802431   7.219265   5.983627   5.965469   8.248181
    31  H    7.823815   8.245920   7.266255   6.942794   9.558774
    32  H    6.346176   6.974771   6.045218   5.493677   8.154276
    33  H    7.023992   9.533993   8.249598   8.112435  10.296181
    34  H    6.597220   9.356616   8.297837   7.781184  10.227401
    35  H    4.298011   6.271048   4.924769   4.772865   6.660174
    36  H    5.353091  10.430209   9.124789   8.824557  10.621701
    37  H    3.351583   9.903677   8.560441   8.352404   9.509578
    38  H    4.433799  10.053366   9.525395   8.350952  10.025629
    39  H    4.423614   9.053854   8.772377   7.452441   8.964595
    40  H    5.518424  10.820936  10.509634   9.211701  10.679763
    41  H    4.303375  10.300558   9.887233   8.832959   9.599272
    42  H    4.317421  11.181635  10.556303   9.597022  10.588090
    43  H    2.180577   7.642064   6.907031   5.959718   7.449936
    44  H    3.184560  10.510217   9.693384   9.130649   9.358135
    45  H    2.170814   9.188255   8.079444   7.943159   7.864904
    46  O    3.878265   6.408182   4.781540   5.321128   5.796190
    47  H    4.473292   6.019485   4.359796   5.168415   5.191549
    48  H    4.462367   7.031814   5.349099   5.952045   6.605791
    49  Co   1.926556   6.761719   5.445237   5.378586   6.071151
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.808075   0.000000
    28  H    2.903995   4.216513   0.000000
    29  H    4.962741   4.249623   2.559470   0.000000
    30  H    8.241438   4.923444   9.115548   8.576774   0.000000
    31  H    9.324448   6.311866  10.418199   9.906395   1.765885
    32  H    7.766367   4.847960   8.811522   8.346256   1.787324
    33  H   10.196032   6.665688  10.615755   9.523266   2.538306
    34  H    9.826798   6.616525  10.366258   9.326548   3.097325
    35  H    6.558794   2.947717   6.880822   6.065364   2.576424
    36  H   10.378577   6.899740  10.085241   8.403950   4.775988
    37  H    9.336490   6.059086   8.401214   6.350529   5.949947
    38  H    8.943713   7.351058   8.541593   7.169298   8.157273
    39  H    7.706515   6.835734   7.409474   6.429056   8.536953
    40  H    9.433683   8.481583   8.941219   7.729192   9.784802
    41  H    8.535738   7.776112   7.355746   5.879523  10.110169
    42  H    9.656768   8.230829   8.484380   6.674423   9.799336
    43  H    6.604867   4.604310   6.165060   4.840454   6.321707
    44  H    8.793666   7.345433   6.913703   4.675276   9.832009
    45  H    7.738271   5.722776   5.716236   3.184627   8.464242
    46  O    6.251979   2.709601   5.618060   4.479748   4.823845
    47  H    5.886406   2.669338   5.196936   4.336548   5.407860
    48  H    7.105080   3.440159   6.587953   5.403085   4.393296
    49  Co   6.023258   2.910678   5.099139   3.480262   5.452961
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767675   0.000000
    33  H    2.496869   3.097889   0.000000
    34  H    2.493909   2.540064   1.761149   0.000000
    35  H    3.906348   2.624621   3.756244   3.794431   0.000000
    36  H    5.053893   4.737223   2.981027   2.923937   4.217373
    37  H    6.766541   5.907538   5.017605   4.974727   4.250139
    38  H    8.243958   6.883337   7.759546   6.434011   6.440790
    39  H    8.754788   7.189127   8.648958   7.348309   6.635178
    40  H    9.852742   8.432722   9.508627   8.137780   7.992803
    41  H   10.597875   9.043427  10.051549   9.000873   7.877193
    42  H   10.188560   8.808658   9.310488   8.283896   7.719999
    43  H    6.921583   5.328368   6.553113   5.622693   4.125078
    44  H   10.677668   9.244371   9.626817   9.042215   7.417520
    45  H    9.641988   8.287636   8.525672   8.360568   5.990980
    46  O    6.450171   5.371694   5.814044   6.275806   2.786921
    47  H    7.092648   6.025205   6.629275   7.140652   3.528864
    48  H    6.048031   5.202999   5.195555   5.892282   2.745041
    49  Co   6.770351   5.390008   6.076657   6.028237   2.921498
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562747   0.000000
    38  H    5.901275   5.284843   0.000000
    39  H    7.136199   6.277338   1.782985   0.000000
    40  H    7.646851   6.850515   1.768478   1.767259   0.000000
    41  H    8.001305   6.432345   3.092223   2.533922   2.487272
    42  H    6.940204   5.484722   2.535459   3.092834   2.486800
    43  H    5.145554   4.054804   2.802094   2.718069   4.062855
    44  H    7.293984   5.054563   4.708166   4.764685   4.980377
    45  H    6.566136   4.090004   5.969631   6.005360   6.769387
    46  O    5.590039   4.425150   7.665848   7.682211   9.031297
    47  H    6.557760   5.341198   8.419156   8.284458   9.696888
    48  H    5.143493   4.263484   8.023407   8.222869   9.495263
    49  Co   5.095891   3.465570   5.850658   5.833974   7.130002
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760579   0.000000
    43  H    3.802782   3.865871   0.000000
    44  H    2.911812   2.821393   4.225631   0.000000
    45  H    4.957324   4.917657   4.251702   2.560556   0.000000
    46  O    8.122864   8.111500   5.019083   6.807387   4.635890
    47  H    8.647764   8.779148   5.699328   7.288520   5.010717
    48  H    8.726110   8.544742   5.512913   7.346775   5.184700
    49  Co   6.152500   6.171976   3.210912   4.997361   3.185537
                   46         47         48         49
    46  O    0.000000
    47  H    0.976339   0.000000
    48  H    0.976411   1.633618   0.000000
    49  Co   1.974388   2.634081   2.629197   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.626658    1.926253    1.920543
      2          6           0       -5.024730    0.554675    1.325122
      3          6           0       -3.934965   -0.025654    0.465076
      4          6           0       -2.715776    0.507073    0.091114
      5          7           0       -3.964315   -1.295098   -0.132637
      6          6           0       -2.800963   -1.506037   -0.822187
      7          7           0       -2.014847   -0.421453   -0.709006
      8          6           0        1.815103    4.644610    1.676526
      9          6           0        3.021536    3.991422    0.960955
     10          6           0        2.614419    2.787669    0.155380
     11          6           0        1.362583    2.242456   -0.058450
     12          7           0        3.491032    1.949295   -0.551600
     13          6           0        2.782546    0.943132   -1.151469
     14          7           0        1.476452    1.094960   -0.872726
     15          6           0        2.640699   -3.499485    2.855909
     16          6           0        2.331047   -4.177537    1.505437
     17          6           0        1.642825   -3.270675    0.518890
     18          6           0        1.172568   -1.967523    0.606272
     19          7           0        1.344110   -3.672219   -0.791907
     20          6           0        0.720645   -2.652649   -1.452993
     21          7           0        0.601142   -1.597534   -0.623525
     22          1           0       -5.441010    2.309445    2.543002
     23          1           0       -4.439533    2.667415    1.133181
     24          1           0       -3.735330    1.844029    2.554918
     25          1           0       -5.944548    0.663954    0.732768
     26          1           0       -5.260227   -0.144665    2.140125
     27          1           0       -2.307610    1.467992    0.356079
     28          1           0       -4.732737   -1.955109   -0.068321
     29          1           0       -2.572555   -2.408963   -1.363898
     30          1           0        1.067030    5.002111    0.957836
     31          1           0        2.152817    5.510337    2.254418
     32          1           0        1.336728    3.946967    2.375038
     33          1           0        3.505034    4.730207    0.305761
     34          1           0        3.774282    3.696580    1.706036
     35          1           0        0.417790    2.590594    0.324564
     36          1           0        4.496153    2.074581   -0.617201
     37          1           0        3.221223    0.162322   -1.750995
     38          1           0        3.308538   -2.638349    2.729874
     39          1           0        1.724797   -3.164077    3.357895
     40          1           0        3.139403   -4.210644    3.521579
     41          1           0        1.701349   -5.062298    1.679513
     42          1           0        3.266891   -4.546553    1.060870
     43          1           0        1.206288   -1.298870    1.450003
     44          1           0        1.564474   -4.579798   -1.188780
     45          1           0        0.395424   -2.703176   -2.480314
     46          8           0       -0.918650    1.711741   -1.957644
     47          1           0       -1.846483    1.772376   -2.255450
     48          1           0       -0.349622    2.424743   -2.305801
     49         27           0       -0.179247    0.102329   -1.085129
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2022184      0.1784049      0.1197699
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2337213094 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13253 LenP2D=   52360.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.000212   -0.000229    0.003425 Ang=  -0.39 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.73D-05 Max=9.81D-04 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=6.06D-06 Max=1.92D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=5.89D-06 Max=3.04D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=4.25D-06 Max=2.15D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=4.82D-06 Max=2.33D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.27D-06 Max=2.25D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.91D-06 Max=2.96D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.55D-06 Max=2.06D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.99D-06 Max=9.73D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.01D-06 Max=9.81D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.70D-06 Max=1.45D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.36D-06 Max=1.05D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.25D-06 Max=7.74D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=8.25D-07 Max=8.13D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.04D-07 Max=2.79D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.59D-07 Max=1.33D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.32D-07 Max=1.69D-05 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.66D-07 Max=1.63D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.21D-07 Max=1.05D-05 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=9.69D-08 Max=3.92D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=6.20D-08 Max=3.44D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=5.03D-08 Max=4.51D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.69D-08 Max=1.48D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.74D-08 Max=7.99D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.10D-08 Max=5.68D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=8.66D-09 Max=2.51D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=3.90D-09 Max=9.49D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    26 iterations.
     Minimum is close to point  2 DX=  8.04D-06 DF=  0.00D+00 DXR=  8.04D-06 DFR=  0.00D+00 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.82D-08 Max=5.66D-07 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.48D-08 Max=5.29D-07 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.24D-08 Max=5.14D-07 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.10D-08 Max=5.94D-07 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.23D-08 Max=5.17D-07 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.61D-09 Max=4.19D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=9.12D-09 Max=4.79D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.23D-09 Max=2.32D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.84D-09 Max=2.06D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.82D-09 Max=2.31D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.04D-09 Max=1.36D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.46D-09 Max=1.00D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.52D-09 Max=6.94D-08 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.36D-09 Max=6.63D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.42D-09 Max=6.40D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.62D-10 Max=3.98D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.07D-10 Max=2.25D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.80D-10 Max=1.82D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.50D-10 Max=1.02D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.52D-10 Max=5.46D-09 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=9.82D-11 Max=4.12D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.34D-11 Max=3.62D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.17D-11 Max=2.82D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.62D-11 Max=1.15D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=2.01D-11 Max=8.63D-10 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.15D-11 Max=4.36D-10 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=6.99D-12 Max=2.12D-10 NDo=     1
 Linear equations converged to 2.249D-11 2.249D-10 after    26 iterations.
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.37D-08 Max=1.36D-06 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.55D-08 Max=1.27D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.98D-08 Max=1.23D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.62D-08 Max=1.42D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.95D-08 Max=1.24D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.30D-08 Max=1.00D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.18D-08 Max=1.15D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.25D-08 Max=5.54D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.16D-08 Max=4.93D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=9.13D-09 Max=5.53D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=7.27D-09 Max=3.25D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=5.88D-09 Max=2.40D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.65D-09 Max=1.66D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.25D-09 Max=1.59D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.40D-09 Max=1.54D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.30D-09 Max=9.54D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.45D-09 Max=5.39D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.15D-09 Max=4.35D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=5.99D-10 Max=2.43D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.64D-10 Max=1.31D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.35D-10 Max=9.87D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.76D-10 Max=8.65D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.24D-10 Max=6.76D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=6.28D-11 Max=2.77D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=4.81D-11 Max=2.07D-09 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=2.75D-11 Max=1.04D-09 NDo=     1
 LinEq1:  Iter= 26 NonCon=     0 RMS=1.67D-11 Max=5.14D-10 NDo=     1
 Linear equations converged to 5.382D-11 5.382D-10 after    26 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54405185     a.u. after    5 cycles
            Convg  =    0.5305D-09                    91 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13253 LenP2D=   52360.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000091032    0.000006459    0.000024091
      3        6           0.000086368    0.000102295   -0.000066365
      4        6          -0.000021063   -0.000111965    0.000132079
      5        7           0.000071653    0.000083943    0.000055168
      6        6          -0.000109020   -0.000047401   -0.000027720
      7        7           0.000282208   -0.000041375   -0.000059269
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000052467    0.000003292   -0.000000873
     10        6           0.000101936   -0.000067181    0.000041903
     11        6          -0.000076464    0.000156767   -0.000147915
     12        7          -0.000104309   -0.000051812    0.000014899
     13        6          -0.000049265    0.000066194   -0.000206835
     14        7           0.000224312   -0.000152889    0.000388691
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000033961   -0.000009669    0.000022169
     17        6          -0.000025992    0.000117776   -0.000055468
     18        6           0.000027139   -0.000321287   -0.000009835
     19        7           0.000064043    0.000020781    0.000032714
     20        6          -0.000167452   -0.000180473   -0.000098891
     21        7           0.000177522    0.000366838    0.000373187
     22        1          -0.000030805   -0.000006799   -0.000005578
     23        1           0.000057059   -0.000028460    0.000089201
     24        1          -0.000070105   -0.000090163   -0.000085344
     25        1           0.000014043   -0.000008464    0.000095338
     26        1          -0.000043779    0.000060553   -0.000095531
     27        1           0.000063405    0.000018603    0.000044257
     28        1           0.000001381    0.000008489   -0.000019850
     29        1           0.000029334    0.000022557    0.000032881
     30        1           0.000065668   -0.000003231    0.000033942
     31        1          -0.000006692   -0.000004004    0.000019389
     32        1          -0.000018203    0.000040971   -0.000031636
     33        1           0.000023331   -0.000055055    0.000028794
     34        1          -0.000063822    0.000017883   -0.000035780
     35        1           0.000017477    0.000009786    0.000011569
     36        1           0.000010039   -0.000020288    0.000002517
     37        1           0.000032403    0.000008325    0.000033537
     38        1          -0.000017887   -0.000010636    0.000005327
     39        1           0.000006351   -0.000001307    0.000005492
     40        1           0.000004472   -0.000012701   -0.000001859
     41        1          -0.000017475   -0.000003431    0.000015636
     42        1           0.000003140   -0.000027671   -0.000017799
     43        1          -0.000001255    0.000036386   -0.000038898
     44        1           0.000013993    0.000028120   -0.000013330
     45        1           0.000009392    0.000025045   -0.000016741
     46        8           0.000088906    0.000279983   -0.000160787
     47        1           0.000023053   -0.000015718    0.000068050
     48        1          -0.000116473   -0.000142689    0.000047991
     49       27          -0.000443856   -0.000128666   -0.000355303
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000443856 RMS     0.000105342

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000219529 RMS     0.000044610
 Search for a local minimum.
 Step number  49 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49
 DE= -1.09D-05 DEPred=-5.12D-06 R= 2.12D+00
 TightC=F SS=  1.41D+00  RLast= 4.65D-02 DXNew= 1.1548D+00 1.3937D-01
 Trust test= 2.12D+00 RLast= 4.65D-02 DXMaxT set to 6.87D-01
 ITU=  1  1  1  1  1  1  0 -1 -1  0  0  1  0  0 -1 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00160   0.00173   0.00181   0.00232   0.00238
     Eigenvalues ---    0.00260   0.00343   0.00502   0.00663   0.00903
     Eigenvalues ---    0.01276   0.01290   0.01459   0.01498   0.01540
     Eigenvalues ---    0.01823   0.01855   0.01860   0.01924   0.01937
     Eigenvalues ---    0.02025   0.02108   0.02161   0.02241   0.02270
     Eigenvalues ---    0.02346   0.02485   0.03481   0.03607   0.03962
     Eigenvalues ---    0.03980   0.04118   0.04421   0.04483   0.04749
     Eigenvalues ---    0.04997   0.05203   0.05306   0.05322   0.05342
     Eigenvalues ---    0.05383   0.05428   0.05472   0.05567   0.05622
     Eigenvalues ---    0.05663   0.06532   0.09160   0.09338   0.09477
     Eigenvalues ---    0.09569   0.09990   0.11529   0.11929   0.12069
     Eigenvalues ---    0.12892   0.13020   0.13314   0.13583   0.15893
     Eigenvalues ---    0.15949   0.15960   0.15992   0.15998   0.16001
     Eigenvalues ---    0.16002   0.16004   0.16005   0.16015   0.16015
     Eigenvalues ---    0.16028   0.16064   0.16075   0.16129   0.16170
     Eigenvalues ---    0.16295   0.16391   0.16437   0.21048   0.21900
     Eigenvalues ---    0.22109   0.22350   0.22805   0.22949   0.23444
     Eigenvalues ---    0.23472   0.23526   0.24246   0.24531   0.24896
     Eigenvalues ---    0.25535   0.27360   0.27897   0.28027   0.30563
     Eigenvalues ---    0.31751   0.32233   0.32305   0.33712   0.33720
     Eigenvalues ---    0.33751   0.33826   0.33974   0.34012   0.34025
     Eigenvalues ---    0.34046   0.34100   0.34170   0.34197   0.34244
     Eigenvalues ---    0.34320   0.34540   0.36020   0.36144   0.36197
     Eigenvalues ---    0.36333   0.36369   0.36411   0.38972   0.39732
     Eigenvalues ---    0.40039   0.42659   0.42829   0.42902   0.45324
     Eigenvalues ---    0.45437   0.45457   0.45573   0.45604   0.45844
     Eigenvalues ---    0.47414   0.49440   0.49774   0.50343   0.50723
     Eigenvalues ---    0.54311   0.54747   0.549371000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-2.13617296D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.58037   -0.06366   -1.12629    0.23668    0.37291
 Iteration  1 RMS(Cart)=  0.00785170 RMS(Int)=  0.00003595
 Iteration  2 RMS(Cart)=  0.00005984 RMS(Int)=  0.00002544
 Iteration  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00002544
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00001   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427  -0.00005  -0.00001   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00003   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00004  -0.00002   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00003   0.00002   0.00000   0.00000   7.95294
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00001   0.00002   0.00000   0.00000   9.87690
   Y15        0.52824  -0.00004  -0.00001   0.00000   0.00000   0.52824
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92402  -0.00005  -0.00082   0.00061  -0.00023   2.92379
    R2        2.06790   0.00002   0.00007   0.00002   0.00008   2.06798
    R3        2.07378  -0.00010  -0.00059   0.00042  -0.00017   2.07361
    R4        2.07324  -0.00014  -0.00081   0.00050  -0.00030   2.07295
    R5        2.84342   0.00009   0.00019   0.00001   0.00022   2.84365
    R6        2.07775  -0.00005  -0.00034   0.00030  -0.00003   2.07771
    R7        2.07764  -0.00012  -0.00066   0.00048  -0.00018   2.07746
    R8        2.61170  -0.00011  -0.00016  -0.00004  -0.00016   2.61154
    R9        2.65209   0.00000   0.00004  -0.00001   0.00002   2.65211
   R10        2.66823   0.00007  -0.00034   0.00048   0.00017   2.66840
   R11        2.03545   0.00000   0.00004   0.00002   0.00007   2.03551
   R12        2.58648  -0.00005   0.00008   0.00005   0.00011   2.58659
   R13        1.91807  -0.00001   0.00000  -0.00001  -0.00001   1.91806
   R14        2.54034  -0.00006  -0.00025   0.00004  -0.00022   2.54012
   R15        2.03608  -0.00001  -0.00006   0.00008   0.00002   2.03610
   R16        3.67660  -0.00006  -0.00140   0.00136  -0.00001   3.67658
   R17        2.92400   0.00000  -0.00025   0.00026   0.00000   2.92400
   R18        2.07348  -0.00007  -0.00006  -0.00002  -0.00008   2.07340
   R19        2.06793   0.00001   0.00001   0.00002   0.00002   2.06795
   R20        2.07308  -0.00005  -0.00015   0.00004  -0.00010   2.07298
   R21        2.84322  -0.00003   0.00006  -0.00005   0.00005   2.84326
   R22        2.07771  -0.00007  -0.00008   0.00004  -0.00004   2.07767
   R23        2.07758  -0.00006  -0.00009  -0.00009  -0.00017   2.07741
   R24        2.61170  -0.00010  -0.00021   0.00000  -0.00016   2.61155
   R25        2.65313  -0.00006  -0.00021  -0.00001  -0.00023   2.65289
   R26        2.66763  -0.00004  -0.00005  -0.00029  -0.00030   2.66733
   R27        2.03577  -0.00001  -0.00011   0.00007  -0.00004   2.03573
   R28        2.58703  -0.00003   0.00007   0.00002   0.00006   2.58710
   R29        1.91811  -0.00001  -0.00001  -0.00002  -0.00003   1.91808
   R30        2.54000   0.00005   0.00009   0.00004   0.00012   2.54012
   R31        2.03664   0.00000  -0.00001   0.00000  -0.00001   2.03663
   R32        3.67005  -0.00005  -0.00039  -0.00020  -0.00055   3.66949
   R33        2.91497   0.00000   0.00003   0.00000   0.00001   2.91498
   R34        2.07306   0.00000  -0.00003   0.00002  -0.00001   2.07305
   R35        2.07299   0.00000  -0.00007   0.00008   0.00001   2.07301
   R36        2.06799   0.00000   0.00009  -0.00006   0.00002   2.06801
   R37        2.84674  -0.00005   0.00001   0.00000   0.00004   2.84678
   R38        2.07838   0.00000   0.00000   0.00008   0.00007   2.07845
   R39        2.07837   0.00000  -0.00007  -0.00004  -0.00010   2.07827
   R40        2.62324  -0.00009  -0.00018   0.00015   0.00001   2.62325
   R41        2.65145   0.00000  -0.00004  -0.00010  -0.00016   2.65130
   R42        2.65627  -0.00013  -0.00038  -0.00006  -0.00041   2.65586
   R43        2.03540  -0.00002  -0.00013   0.00006  -0.00006   2.03534
   R44        2.58089   0.00006   0.00013   0.00003   0.00013   2.58102
   R45        1.91765   0.00001   0.00002  -0.00001   0.00001   1.91765
   R46        2.54627   0.00006   0.00020   0.00002   0.00022   2.54649
   R47        2.03855   0.00001   0.00003  -0.00002   0.00001   2.03856
   R48        3.64066   0.00003   0.00080  -0.00050   0.00033   3.64099
   R49        1.84501  -0.00002  -0.00003   0.00011   0.00009   1.84510
   R50        1.84515  -0.00010  -0.00003  -0.00023  -0.00025   1.84489
   R51        3.73105   0.00004  -0.00087   0.00024  -0.00064   3.73041
    A1        1.91542   0.00000  -0.00001  -0.00008  -0.00009   1.91533
    A2        1.94599   0.00005   0.00054  -0.00022   0.00032   1.94631
    A3        1.94452  -0.00004  -0.00014   0.00030   0.00015   1.94467
    A4        1.87394  -0.00003  -0.00049   0.00029  -0.00020   1.87374
    A5        1.87752   0.00002   0.00005  -0.00007  -0.00002   1.87750
    A6        1.90387  -0.00001   0.00002  -0.00020  -0.00019   1.90367
    A7        1.95573   0.00008   0.00050  -0.00006   0.00049   1.95623
    A8        1.91180  -0.00006  -0.00072   0.00071  -0.00003   1.91178
    A9        1.91101   0.00001   0.00048  -0.00045   0.00002   1.91104
   A10        1.91377   0.00003   0.00054  -0.00021   0.00032   1.91409
   A11        1.91082  -0.00006  -0.00030   0.00003  -0.00029   1.91054
   A12        1.85813  -0.00001  -0.00056  -0.00003  -0.00058   1.85755
   A13        2.27169   0.00002  -0.00046   0.00001  -0.00039   2.27130
   A14        2.18603   0.00000   0.00059   0.00000   0.00053   2.18657
   A15        1.82541  -0.00002  -0.00011  -0.00002  -0.00014   1.82527
   A16        1.91534   0.00001   0.00018   0.00002   0.00017   1.91552
   A17        2.22889   0.00001   0.00003  -0.00008  -0.00004   2.22884
   A18        2.13880  -0.00002  -0.00020   0.00008  -0.00011   2.13869
   A19        1.91367   0.00004  -0.00008   0.00012   0.00006   1.91372
   A20        2.18588   0.00000   0.00034  -0.00008   0.00025   2.18613
   A21        2.18363  -0.00003  -0.00028  -0.00004  -0.00032   2.18331
   A22        1.90740  -0.00002   0.00003   0.00000   0.00004   1.90744
   A23        2.16836   0.00002  -0.00010   0.00008  -0.00002   2.16834
   A24        2.20742  -0.00001   0.00007  -0.00008  -0.00002   2.20741
   A25        1.86291  -0.00001   0.00000  -0.00012  -0.00012   1.86279
   A26        1.98326  -0.00006  -0.00122  -0.00078  -0.00187   1.98139
   A27        2.42289   0.00008   0.00199   0.00108   0.00300   2.42589
   A28        1.94573   0.00000   0.00010  -0.00003   0.00007   1.94580
   A29        1.91513   0.00003   0.00016   0.00005   0.00022   1.91535
   A30        1.94551  -0.00001  -0.00014   0.00003  -0.00011   1.94540
   A31        1.87396   0.00000  -0.00018   0.00009  -0.00009   1.87387
   A32        1.90388  -0.00001  -0.00010  -0.00006  -0.00016   1.90372
   A33        1.87699  -0.00001   0.00015  -0.00009   0.00006   1.87705
   A34        1.95452  -0.00003  -0.00020  -0.00015  -0.00027   1.95425
   A35        1.91219   0.00002  -0.00025   0.00016  -0.00012   1.91207
   A36        1.91096   0.00000   0.00043  -0.00007   0.00035   1.91131
   A37        1.91508  -0.00001  -0.00055   0.00010  -0.00047   1.91461
   A38        1.91088   0.00004   0.00066   0.00007   0.00070   1.91158
   A39        1.85768  -0.00001  -0.00009  -0.00010  -0.00018   1.85750
   A40        2.26993  -0.00005  -0.00046  -0.00023  -0.00062   2.26931
   A41        2.18759   0.00004   0.00043   0.00025   0.00061   2.18819
   A42        1.82562   0.00001   0.00004   0.00000   0.00003   1.82565
   A43        1.91437   0.00002   0.00010  -0.00005   0.00004   1.91441
   A44        2.22924  -0.00002  -0.00032   0.00009  -0.00023   2.22901
   A45        2.13947   0.00000   0.00018  -0.00005   0.00012   2.13960
   A46        1.91388   0.00003  -0.00001   0.00004   0.00004   1.91393
   A47        2.18600   0.00000   0.00009   0.00002   0.00010   2.18610
   A48        2.18324  -0.00003  -0.00008  -0.00006  -0.00014   2.18311
   A49        1.90603  -0.00005  -0.00002  -0.00018  -0.00018   1.90585
   A50        2.17192   0.00000  -0.00005   0.00006  -0.00001   2.17192
   A51        2.20523   0.00004   0.00008   0.00012   0.00019   2.20542
   A52        1.86484  -0.00001  -0.00012   0.00019   0.00006   1.86490
   A53        1.99302   0.00008   0.00127   0.00027   0.00163   1.99465
   A54        2.41584  -0.00006  -0.00068  -0.00001  -0.00079   2.41505
   A55        1.94623   0.00001  -0.00015   0.00032   0.00017   1.94640
   A56        1.94703   0.00000   0.00027  -0.00020   0.00007   1.94710
   A57        1.91598  -0.00001   0.00000  -0.00014  -0.00014   1.91585
   A58        1.89742  -0.00001   0.00004  -0.00008  -0.00004   1.89738
   A59        1.87820   0.00001   0.00013   0.00013   0.00027   1.87846
   A60        1.87636   0.00000  -0.00030  -0.00004  -0.00034   1.87602
   A61        1.98280  -0.00002  -0.00006   0.00029   0.00029   1.98309
   A62        1.90708   0.00000  -0.00017  -0.00011  -0.00030   1.90678
   A63        1.90769   0.00002   0.00024   0.00004   0.00026   1.90796
   A64        1.90325   0.00001   0.00008  -0.00024  -0.00018   1.90307
   A65        1.90287   0.00000  -0.00007   0.00006  -0.00003   1.90284
   A66        1.85589   0.00000  -0.00002  -0.00006  -0.00007   1.85582
   A67        2.31675  -0.00007  -0.00038   0.00008  -0.00023   2.31652
   A68        2.13743   0.00004   0.00029  -0.00010   0.00013   2.13756
   A69        1.82900   0.00003   0.00008   0.00002   0.00010   1.82910
   A70        1.90683   0.00002   0.00009  -0.00011  -0.00003   1.90680
   A71        2.24144   0.00001   0.00011   0.00003   0.00014   2.24158
   A72        2.13492  -0.00003  -0.00020   0.00009  -0.00011   2.13481
   A73        1.91320  -0.00003  -0.00012   0.00008  -0.00003   1.91317
   A74        2.18351   0.00001   0.00000  -0.00005  -0.00006   2.18346
   A75        2.18645   0.00002   0.00010  -0.00002   0.00007   2.18652
   A76        1.90401  -0.00006  -0.00008  -0.00012  -0.00018   1.90383
   A77        2.16957   0.00002   0.00009  -0.00005   0.00003   2.16960
   A78        2.20953   0.00004  -0.00002   0.00015   0.00011   2.20965
   A79        1.87173   0.00004   0.00002   0.00014   0.00014   1.87188
   A80        2.22250   0.00017   0.00186   0.00102   0.00298   2.22548
   A81        2.18872  -0.00021  -0.00180  -0.00112  -0.00302   2.18570
   A82        1.98200  -0.00007   0.00011  -0.00022  -0.00009   1.98190
   A83        2.14279  -0.00014  -0.00097  -0.00077  -0.00173   2.14107
   A84        2.13479   0.00022   0.00202   0.00161   0.00365   2.13844
   A85        2.74092   0.00004  -0.00063   0.00027  -0.00027   2.74064
   A86        1.66927  -0.00007  -0.00127  -0.00059  -0.00181   1.66746
   A87        1.52233   0.00005   0.00063   0.00066   0.00135   1.52369
   A88        1.65031   0.00000  -0.00039  -0.00049  -0.00087   1.64944
   A89        1.52175  -0.00002   0.00022   0.00049   0.00061   1.52236
   A90        2.92581   0.00006   0.00270  -0.00014   0.00256   2.92837
    D1       -3.13479   0.00002  -0.00335   0.00070  -0.00264  -3.13743
    D2        1.02043  -0.00004  -0.00387   0.00051  -0.00336   1.01707
    D3       -1.01111   0.00000  -0.00307   0.00040  -0.00266  -1.01377
    D4        1.07438   0.00001  -0.00307   0.00053  -0.00254   1.07184
    D5       -1.05358  -0.00004  -0.00359   0.00034  -0.00326  -1.05685
    D6       -3.08512   0.00000  -0.00279   0.00023  -0.00256  -3.08769
    D7       -1.05724   0.00002  -0.00338   0.00075  -0.00263  -1.05987
    D8        3.09798  -0.00003  -0.00390   0.00055  -0.00335   3.09463
    D9        1.06643   0.00001  -0.00310   0.00044  -0.00265   1.06379
   D10       -0.06872   0.00002   0.00551  -0.00065   0.00487  -0.06385
   D11        3.05968   0.00002   0.00735  -0.00137   0.00599   3.06567
   D12        2.05812   0.00002   0.00531   0.00008   0.00539   2.06351
   D13       -1.09666   0.00002   0.00716  -0.00065   0.00651  -1.09015
   D14       -2.19251   0.00000   0.00478  -0.00006   0.00471  -2.18779
   D15        0.93589   0.00000   0.00662  -0.00079   0.00583   0.94173
   D16        3.12367   0.00007   0.00211   0.00122   0.00334   3.12701
   D17        0.00067   0.00004   0.00184   0.00028   0.00212   0.00279
   D18       -0.00679   0.00007   0.00055   0.00184   0.00239  -0.00440
   D19       -3.12979   0.00003   0.00028   0.00089   0.00117  -3.12862
   D20       -3.12196  -0.00006  -0.00303   0.00054  -0.00250  -3.12446
   D21        0.02502  -0.00002  -0.00141   0.00039  -0.00102   0.02400
   D22        0.00922  -0.00005  -0.00158  -0.00003  -0.00162   0.00760
   D23       -3.12699  -0.00001   0.00004  -0.00018  -0.00014  -3.12713
   D24        0.00199  -0.00005   0.00067  -0.00300  -0.00234  -0.00034
   D25       -2.99447  -0.00006  -0.00387  -0.00402  -0.00790  -3.00237
   D26        3.12614  -0.00002   0.00093  -0.00212  -0.00118   3.12495
   D27        0.12967  -0.00003  -0.00361  -0.00313  -0.00675   0.12292
   D28       -0.00839   0.00002   0.00208  -0.00187   0.00021  -0.00818
   D29        3.13296   0.00001  -0.00111  -0.00006  -0.00116   3.13180
   D30        3.12783  -0.00002   0.00046  -0.00172  -0.00126   3.12656
   D31       -0.01400  -0.00003  -0.00273   0.00009  -0.00264  -0.01664
   D32        0.00391   0.00002  -0.00167   0.00293   0.00127   0.00518
   D33        2.94289   0.00001   0.00420   0.00404   0.00825   2.95114
   D34       -3.13744   0.00003   0.00161   0.00107   0.00268  -3.13476
   D35       -0.19846   0.00002   0.00748   0.00217   0.00966  -0.18880
   D36        0.27405   0.00006   0.00086   0.00163   0.00249   0.27654
   D37        2.29807  -0.00007  -0.00419  -0.00099  -0.00515   2.29292
   D38       -1.05402  -0.00001  -0.00149  -0.00111  -0.00260  -1.05661
   D39       -2.65562   0.00006  -0.00538   0.00041  -0.00498  -2.66060
   D40       -0.63160  -0.00006  -0.01044  -0.00221  -0.01262  -0.64422
   D41        2.29950   0.00000  -0.00773  -0.00233  -0.01007   2.28943
   D42       -1.07353   0.00004   0.00008   0.00080   0.00089  -1.07264
   D43        1.05556   0.00001  -0.00092   0.00093   0.00003   1.05559
   D44        3.08675   0.00000  -0.00092   0.00087  -0.00006   3.08669
   D45        3.13596   0.00001   0.00014   0.00067   0.00081   3.13677
   D46       -1.01814  -0.00001  -0.00086   0.00081  -0.00005  -1.01819
   D47        1.01306  -0.00002  -0.00087   0.00074  -0.00014   1.01292
   D48        1.05864   0.00002  -0.00007   0.00073   0.00066   1.05930
   D49       -3.09546   0.00000  -0.00107   0.00086  -0.00020  -3.09566
   D50       -1.06426  -0.00001  -0.00107   0.00080  -0.00029  -1.06456
   D51        0.04305   0.00003   0.00451   0.00451   0.00900   0.05205
   D52       -3.08569   0.00000   0.00296   0.00280   0.00574  -3.07995
   D53       -2.08439   0.00003   0.00534   0.00434   0.00967  -2.07472
   D54        1.07006   0.00001   0.00379   0.00263   0.00640   1.07646
   D55        2.16600   0.00003   0.00539   0.00436   0.00976   2.17575
   D56       -0.96274   0.00000   0.00384   0.00266   0.00649  -0.95625
   D57       -3.12660   0.00002  -0.00086   0.00050  -0.00038  -3.12698
   D58        0.00029  -0.00002  -0.00467  -0.00044  -0.00511  -0.00482
   D59        0.00415   0.00004   0.00045   0.00194   0.00238   0.00653
   D60        3.13105   0.00000  -0.00336   0.00100  -0.00236   3.12869
   D61        3.12452   0.00000   0.00084   0.00085   0.00171   3.12623
   D62       -0.02772   0.00001   0.00153   0.00089   0.00243  -0.02529
   D63       -0.00691  -0.00002  -0.00038  -0.00050  -0.00086  -0.00778
   D64        3.12403  -0.00001   0.00030  -0.00045  -0.00015   3.12389
   D65        0.00005  -0.00004  -0.00036  -0.00272  -0.00307  -0.00302
   D66        3.02180  -0.00001   0.00255   0.00007   0.00265   3.02446
   D67       -3.12775  -0.00001   0.00322  -0.00183   0.00138  -3.12637
   D68       -0.10600   0.00002   0.00613   0.00096   0.00710  -0.09889
   D69        0.00726  -0.00001   0.00017  -0.00119  -0.00104   0.00623
   D70       -3.13648   0.00002   0.00052   0.00032   0.00083  -3.13565
   D71       -3.12370  -0.00002  -0.00052  -0.00124  -0.00175  -3.12546
   D72        0.01574   0.00000  -0.00016   0.00027   0.00012   0.01585
   D73       -0.00445   0.00003   0.00012   0.00235   0.00247  -0.00198
   D74       -2.98098  -0.00003  -0.00416  -0.00152  -0.00570  -2.98668
   D75        3.13935   0.00001  -0.00025   0.00080   0.00055   3.13990
   D76        0.16282  -0.00006  -0.00453  -0.00307  -0.00762   0.15520
   D77       -0.23380  -0.00009  -0.00393  -0.00332  -0.00729  -0.24109
   D78       -2.26128   0.00005   0.00125  -0.00068   0.00051  -2.26077
   D79        1.09438  -0.00001  -0.00149  -0.00055  -0.00206   1.09232
   D80        2.73452  -0.00003   0.00045   0.00074   0.00117   2.73570
   D81        0.70704   0.00011   0.00563   0.00338   0.00897   0.71601
   D82       -2.22048   0.00005   0.00288   0.00351   0.00641  -2.21407
   D83       -1.06035   0.00001   0.00161   0.00056   0.00217  -1.05818
   D84        3.09337   0.00001   0.00167   0.00076   0.00242   3.09579
   D85        1.06908   0.00000   0.00165   0.00086   0.00252   1.07161
   D86        1.06493   0.00001   0.00174   0.00056   0.00229   1.06722
   D87       -1.06453   0.00001   0.00180   0.00075   0.00254  -1.06199
   D88       -3.08882   0.00000   0.00178   0.00086   0.00264  -3.08618
   D89       -3.14019   0.00000   0.00154   0.00028   0.00182  -3.13837
   D90        1.01353   0.00000   0.00160   0.00048   0.00207   1.01560
   D91       -1.01076  -0.00001   0.00158   0.00059   0.00217  -1.00859
   D92       -0.06579  -0.00002  -0.00834  -0.00420  -0.01254  -0.07833
   D93        3.07665  -0.00001  -0.00751  -0.00312  -0.01062   3.06603
   D94        2.06580  -0.00003  -0.00854  -0.00432  -0.01286   2.05294
   D95       -1.07495  -0.00001  -0.00771  -0.00324  -0.01094  -1.08589
   D96       -2.19790  -0.00003  -0.00856  -0.00449  -0.01306  -2.21095
   D97        0.94455  -0.00002  -0.00772  -0.00341  -0.01113   0.93341
   D98       -3.13790  -0.00002   0.00054  -0.00039   0.00015  -3.13775
   D99       -0.00035   0.00003   0.00121   0.00215   0.00335   0.00300
   D100       0.00295  -0.00003  -0.00019  -0.00134  -0.00153   0.00142
   D101       3.14051   0.00002   0.00048   0.00121   0.00167  -3.14101
   D102       3.13854  -0.00001  -0.00041  -0.00106  -0.00147   3.13706
   D103      -0.01023  -0.00001  -0.00219  -0.00083  -0.00302  -0.01325
   D104      -0.00241   0.00000   0.00022  -0.00023  -0.00001  -0.00242
   D105       3.13201   0.00000  -0.00156   0.00000  -0.00156   3.13044
   D106      -0.00247   0.00006   0.00009   0.00245   0.00254   0.00007
   D107      -3.12193   0.00002  -0.00336   0.00031  -0.00309  -3.12502
   D108      -3.14032   0.00001  -0.00052   0.00009  -0.00043  -3.14075
   D109       0.02340  -0.00003  -0.00398  -0.00205  -0.00605   0.01735
   D110       0.00096   0.00004  -0.00017   0.00178   0.00161   0.00257
   D111       3.13054  -0.00001  -0.00123  -0.00026  -0.00149   3.12905
   D112      -3.13344   0.00004   0.00161   0.00155   0.00316  -3.13028
   D113      -0.00387  -0.00001   0.00056  -0.00049   0.00007  -0.00380
   D114       0.00091  -0.00006   0.00005  -0.00257  -0.00251  -0.00161
   D115       3.12091  -0.00001   0.00351  -0.00045   0.00304   3.12396
   D116      -3.12832  -0.00001   0.00113  -0.00046   0.00067  -3.12765
   D117      -0.00832   0.00004   0.00459   0.00166   0.00623  -0.00209
   D118      -1.67705   0.00005   0.00357   0.00435   0.00789  -1.66916
   D119       1.10507   0.00006   0.00213   0.00412   0.00629   1.11136
   D120       2.81009   0.00004   0.00285   0.00408   0.00694   2.81703
   D121       1.49047   0.00000  -0.00053   0.00182   0.00126   1.49173
   D122      -2.01059   0.00001  -0.00197   0.00159  -0.00034  -2.01093
   D123      -0.30557  -0.00001  -0.00126   0.00155   0.00031  -0.30527
   D124      -0.32937   0.00005   0.00216   0.00273   0.00493  -0.32444
   D125      -3.08218   0.00002   0.00298   0.00274   0.00569  -3.07649
   D126       1.48218   0.00004   0.00249   0.00288   0.00537   1.48755
   D127       3.05898  -0.00002  -0.00427  -0.00044  -0.00467   3.05431
   D128       0.30617  -0.00005  -0.00345  -0.00043  -0.00391   0.30226
   D129      -1.41265  -0.00002  -0.00394  -0.00029  -0.00424  -1.41689
         Item               Value     Threshold  Converged?
 Maximum Force            0.000220     0.000015     NO 
 RMS     Force            0.000045     0.000010     NO 
 Maximum Displacement     0.037860     0.000060     NO 
 RMS     Displacement     0.007861     0.000040     NO 
 Predicted change in Energy=-8.009096D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.607486   -3.738826    2.300652
      3          6           0       -1.691497   -3.150621    1.261720
      4          6           0       -1.509728   -1.836096    0.875944
      5          7           0       -0.797292   -3.880085    0.463026
      6          6           0       -0.108280   -3.025613   -0.354689
      7          7           0       -0.522418   -1.766514   -0.131170
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990711    4.853072    1.770578
     10          6           0       -0.391902    3.852286    0.819973
     11          6           0       -0.685150    2.514193    0.637331
     12          7           0        0.638773    4.116916   -0.095713
     13          6           0        0.947618    2.974692   -0.784328
     14          7           0        0.154620    1.975307   -0.361017
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345666   -0.342684    1.029026
     17          6           0        4.043857   -0.376388    0.271698
     18          6           0        2.744191   -0.031840    0.616878
     19          7           0        3.956179   -0.820689   -1.056207
     20          6           0        2.659921   -0.746165   -1.480023
     21          7           0        1.896067   -0.266171   -0.479016
     22          1           0       -4.033444   -3.116481    3.821988
     23          1           0       -4.025122   -2.058940    2.407898
     24          1           0       -2.702903   -1.972261    3.607175
     25          1           0       -3.319027   -4.425787    1.820395
     26          1           0       -2.020332   -4.343043    3.006860
     27          1           0       -2.005419   -0.961490    1.262728
     28          1           0       -0.682474   -4.888367    0.482965
     29          1           0        0.645557   -3.336432   -1.058988
     30          1           0       -2.886191    3.794627    2.129096
     31          1           0       -2.453201    4.965354    3.378085
     32          1           0       -1.606386    3.414903    3.317282
     33          1           0       -1.452709    5.673301    1.202612
     34          1           0       -0.193768    5.305630    2.377681
     35          1           0       -1.416914    1.922434    1.161573
     36          1           0        1.082164    5.019418   -0.234030
     37          1           0        1.710004    2.907737   -1.543148
     38          1           0        4.883621    1.320423    2.387320
     39          1           0        4.536670   -0.289330    3.070887
     40          1           0        6.204817    0.275300    2.926116
     41          1           0        5.735836   -1.367200    1.117587
     42          1           0        6.086606    0.220846    0.443416
     43          1           0        2.380690    0.355814    1.553700
     44          1           0        4.738822   -1.140515   -1.617419
     45          1           0        2.326896   -1.019429   -2.469032
     46          8           0       -1.879877    0.361720   -1.104966
     47          1           0       -2.500217   -0.367236   -1.297655
     48          1           0       -2.211408    1.238528   -1.377747
     49         27           0       -0.001244    0.052577   -0.583389
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547203   0.000000
     3  C    2.531573   1.504793   0.000000
     4  C    3.002120   2.618253   1.381969   0.000000
     5  N    3.877721   2.583336   1.403436   2.203624   0.000000
     6  C    4.758452   3.715581   2.266050   2.212118   1.368766
     7  N    4.387728   3.761819   2.285309   1.412056   2.212647
     8  C    6.996091   7.977184   7.506869   6.336757   8.484795
     9  C    7.981281   8.758747   8.050412   6.768657   8.832617
    10  C    7.503235   8.045261   7.136161   5.797445   7.751214
    11  C    6.315146   6.749983   5.787289   4.434172   6.397637
    12  N    8.485829   8.831390   7.751765   6.403009   8.144108
    13  C    8.079732   8.199219   6.976438   5.651436   7.182518
    14  N    6.761045   6.882226   5.684765   4.339000   5.989224
    15  C    9.117457   8.805607   7.810512   7.230943   7.581596
    16  C    9.258267   8.740906   7.580258   7.017844   7.111223
    17  C    8.258356   7.724183   6.447541   5.773921   5.979065
    18  C    7.102746   6.724381   5.460581   4.627990   5.232090
    19  N    8.619451   7.928791   6.534341   5.885610   5.853500
    20  C    7.804174   7.141086   5.677447   4.911670   5.054623
    21  N    6.796491   6.329920   4.921466   3.987483   4.604563
    22  H    1.094328   2.176036   3.469993   4.085059   4.726351
    23  H    1.097305   2.200729   2.819804   2.953599   4.185449
    24  H    1.096956   2.199286   2.812940   2.983593   4.142079
    25  H    2.177254   1.099478   2.141734   3.297279   2.915372
    26  H    2.176610   1.099345   2.139046   3.329610   2.860288
    27  H    2.834308   3.025454   2.211524   1.077148   3.258418
    28  H    4.363609   2.886365   2.155076   3.186713   1.014994
    29  H    5.814612   4.693760   3.298792   3.261935   2.166540
    30  H    6.530978   7.540559   7.100430   5.930437   8.126531
    31  H    7.676163   8.771968   8.421890   7.308254   9.459460
    32  H    6.322935   7.294627   6.880310   5.791586   7.875167
    33  H    8.745638   9.546064   8.827350   7.516716   9.604361
    34  H    8.598193   9.361312   8.660065   7.415606   9.402526
    35  H    5.331503   5.896171   5.081467   3.770511   5.877171
    36  H    9.470764   9.835902   8.756711   7.412693   9.122467
    37  H    8.840479   8.808651   7.492743   6.222752   7.509048
    38  H    9.196780   9.039923   8.030528   7.288538   7.938574
    39  H    8.264654   7.970650   7.088733   6.615829   6.938704
    40  H   10.025893   9.703664   8.766921   8.256840   8.506677
    41  H    9.415467   8.754158   7.639806   7.264741   7.030278
    42  H   10.239987   9.732192   8.516765   7.881775   8.012869
    43  H    6.676442   6.496609   5.381732   4.516545   5.406661
    44  H    9.501764   8.721854   7.326593   6.763510   6.517826
    45  H    8.124978   7.381946   5.882854   5.155142   5.151783
    46  O    5.366708   5.379789   4.239484   2.981847   4.650108
    47  H    5.011143   4.932235   3.866738   2.804131   4.282530
    48  H    6.026295   6.201738   5.147982   3.876183   5.620353
    49  Co   5.668196   5.430003   4.064709   2.823520   4.146626
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344173   0.000000
     8  C    8.088422   6.785393   0.000000
     9  C    8.207869   6.903250   1.547315   0.000000
    10  C    6.983249   5.700230   2.529818   1.504591   0.000000
    11  C    5.657414   4.352187   2.996664   2.616862   1.381972
    12  N    7.186158   5.997030   3.877653   2.584605   1.403851
    13  C    6.107631   5.006661   4.757027   3.716581   2.266775
    14  N    5.007829   3.809519   4.382221   3.759921   2.283960
    15  C    6.868062   6.620086   8.270359   7.746914   6.851448
    16  C    6.233642   6.148801   8.839962   8.227723   7.110637
    17  C    4.964976   4.790158   8.000492   7.412203   6.152905
    18  C    4.247730   3.773514   6.728220   6.256427   4.996275
    19  N    4.676927   4.669916   8.685239   8.040770   6.653011
    20  C    3.758350   3.603859   8.010795   7.432696   5.979076
    21  N    3.412826   2.867245   6.758197   6.292917   4.887113
    22  H    5.732347   5.456846   7.672209   8.773841   8.416451
    23  H    4.889580   4.336048   6.579019   7.575601   7.117893
    24  H    4.851596   4.332674   6.281343   7.272541   6.858176
    25  H    4.123152   4.324507   8.771917   9.566648   8.837161
    26  H    4.085533   4.327757   8.557078   9.335793   8.636995
    27  H    3.236630   2.188677   5.366397   5.924244   5.096264
    28  H    2.121608   3.185710   9.462065   9.831002   8.751973
    29  H    1.077457   2.165560   8.849052   8.817697   7.502298
    30  H    7.771850   6.451551   1.097195   2.200383   2.817553
    31  H    9.126215   7.833316   1.094310   2.176135   3.468690
    32  H    7.563593   6.317744   1.096974   2.199927   2.811198
    33  H    8.938891   7.615462   2.177552   1.099456   2.141920
    34  H    8.768281   7.511162   2.176890   1.099318   2.139607
    35  H    5.338047   4.009944   2.826782   3.023437   2.211712
    36  H    8.133525   6.973818   4.365260   2.888413   2.155455
    37  H    6.318483   5.368986   5.814604   4.696698   3.300685
    38  H    7.164197   6.715447   7.513944   6.882423   6.057891
    39  H    6.387283   6.166816   7.981208   7.660747   6.819855
    40  H    7.843143   7.666269   9.143169   8.606211   7.794059
    41  H    6.250730   6.394106   9.703204   9.185021   8.054861
    42  H    7.039395   6.925240   9.334688   8.561967   7.436411
    43  H    4.612046   3.971285   5.979521   5.624829   4.522272
    44  H    5.351867   5.502859   9.658781   8.957072   7.562623
    45  H    3.798065   3.760628   8.554500   7.966623   6.476344
    46  O    3.895573   2.705615   5.413698   5.406627   4.254823
    47  H    3.698312   2.688932   6.093455   6.240535   5.170465
    48  H    4.863403   3.665640   5.047916   4.946410   3.869406
    49  Co   3.088529   1.945563   5.677840   5.437367   4.069377
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204278   0.000000
    13  C    2.213392   1.369033   0.000000
    14  N    1.411492   2.211623   1.344176   0.000000
    15  C    6.570859   6.494682   5.995082   6.035010   0.000000
    16  C    6.684751   6.580874   5.799660   5.852543   1.542543
    17  C    5.554516   5.649723   4.683121   4.588787   2.551694
    18  C    4.271192   4.706670   3.772305   3.419181   3.093019
    19  N    5.960826   6.025585   4.850801   4.769983   3.875103
    20  C    5.128608   5.445264   4.154605   3.864598   4.792830
    21  N    3.954661   4.575933   3.390570   2.840914   4.459230
    22  H    7.284065   9.460445   9.117649   7.807927   9.960132
    23  H    5.933285   8.133952   7.762467   6.435237   9.542750
    24  H    5.746266   7.871229   7.555392   6.284527   8.325917
    25  H    7.516667   9.607987   8.930618   7.602552   9.774793
    26  H    7.376928   9.395089   8.759628   7.482951   8.614701
    27  H    3.770226   5.884498   5.329577   3.990876   7.430880
    28  H    7.404171   9.120070   8.129633   6.965850   8.089313
    29  H    6.235230   7.515340   6.324315   5.379847   6.802405
    30  H    2.951179   4.180791   4.884509   4.330949   8.846898
    31  H    4.079942   4.727306   5.731840   5.451788   9.045729
    32  H    2.973565   4.145129   4.851797   4.324750   7.569558
    33  H    3.299796   2.912436   4.122135   4.324766   8.673309
    34  H    3.326017   2.867724   4.090762   4.325839   7.392274
    35  H    1.077259   3.259197   3.238023   2.188789   6.961224
    36  H    3.187290   1.015006   2.121754   3.184820   6.838817
    37  H    3.262841   2.169036   1.077740   2.164736   5.924831
    38  H    5.958083   5.657257   5.318654   5.508692   1.097011
    39  H    6.406976   6.681016   6.196598   6.009070   1.096988
    40  H    7.597553   7.407449   6.977983   7.092260   1.094345
    41  H    7.518306   7.584701   6.737681   6.671477   2.169761
    42  H    7.152183   6.719294   5.958206   6.238085   2.170561
    43  H    3.859755   4.461023   3.791912   3.353251   2.980390
    44  H    6.918110   6.838608   5.657048   5.683467   4.322094
    45  H    5.586448   5.904612   4.549026   4.258046   5.843801
    46  O    3.015977   4.632892   3.863309   2.701167   7.940022
    47  H    3.916794   5.604064   4.829032   3.662371   8.605740
    48  H    2.831488   4.248794   3.653198   2.678557   8.413369
    49  Co   2.831509   4.143223   3.078875   1.941812   6.041170
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506449   0.000000
    18  C    2.652199   1.388162   0.000000
    19  N    2.550953   1.403005   2.211428   0.000000
    20  C    3.697479   2.262861   2.216834   1.365818   0.000000
    21  N    3.765604   2.277876   1.405422   2.210136   1.347546
    22  H   10.171641   9.238801   8.107039   9.638544   8.861764
    23  H    9.625927   8.514854   7.289752   8.788313   7.844049
    24  H    8.607080   7.693567   6.509835   8.210763   7.492848
    25  H    9.611186   8.544481   7.584052   8.613954   7.757590
    26  H    8.612353   7.745311   6.855594   8.039539   7.414474
    27  H    7.380784   6.157777   4.882639   6.398276   5.416128
    28  H    7.569669   6.537644   5.945236   6.358629   5.672986
    29  H    5.950912   4.699045   4.258300   4.158027   3.308235
    30  H    9.278521   8.298967   6.973511   8.846769   8.025203
    31  H    9.721916   8.966359   7.720692   9.706770   9.075608
    32  H    8.227186   7.454844   6.172498   8.246804   7.650490
    33  H    9.079653   8.226638   7.106736   8.748157   8.082067
    34  H    8.025437   7.394454   6.341972   8.157538   7.723317
    35  H    7.133079   5.991367   4.629328   6.427551   5.542566
    36  H    6.965981   6.175930   5.385312   6.560700   6.106043
    37  H    5.513561   4.418825   3.791618   4.379906   3.775887
    38  H    2.196446   2.839055   3.088728   4.159615   4.916500
    39  H    2.196933   2.843573   3.049827   4.201455   4.943852
    40  H    2.172324   3.484304   4.171671   4.702814   5.746628
    41  H    1.099869   2.135423   3.314187   2.862034   4.073637
    42  H    1.099772   2.135182   3.356438   2.805777   4.046838
    43  H    3.090997   2.223909   1.077054   3.267712   3.239723
    44  H    2.829924   2.153051   3.193712   1.014779   2.120429
    45  H    4.669836   3.297432   3.266850   2.165672   1.078758
    46  O    7.566939   6.126225   4.949913   5.954831   4.688053
    47  H    8.183638   6.729625   5.593009   6.476802   5.177245
    48  H    8.087159   6.667605   5.490931   6.510214   5.261113
    49  Co   5.598710   4.156684   2.997529   4.080116   2.919544
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.860153   0.000000
    23  H    6.827062   1.765817   0.000000
    24  H    6.384217   1.767972   1.787187   0.000000
    25  H    7.055984   2.496206   2.538837   3.097092   0.000000
    26  H    6.641566   2.494295   3.097590   2.539072   1.761010
    27  H    4.328826   3.912376   2.568076   2.646616   3.746721
    28  H    5.379496   5.051500   4.783756   4.727208   2.992342
    29  H    3.365508   6.765009   5.955377   5.903068   5.019509
    30  H    6.794286   7.207322   5.969853   5.956115   8.237588
    31  H    7.820628   8.246834   7.263120   6.945886   9.558744
    32  H    6.342662   6.986008   6.053116   5.505263   8.163959
    33  H    7.022785   9.527938   8.237571   8.111691  10.288653
    34  H    6.600992   9.368089   8.301631   7.795839  10.236127
    35  H    4.296205   6.270144   4.920103   4.775289   6.659730
    36  H    5.353495  10.431375   9.119611   8.829788  10.620878
    37  H    3.352714   9.902681   8.553965   8.355475   9.507111
    38  H    4.433807  10.062725   9.528180   8.359734  10.031140
    39  H    4.424380   9.055595   8.767859   7.451932   8.965824
    40  H    5.518463  10.822604  10.505659   9.212103  10.678317
    41  H    4.301771  10.286526   9.870142   8.819097   9.583290
    42  H    4.318412  11.178905  10.550054   9.595549  10.580794
    43  H    2.180290   7.638264   6.898921   5.956476   7.444570
    44  H    3.184602  10.509246   9.687796   9.130578   9.356309
    45  H    2.170984   9.188498   8.075466   7.945254   7.866315
    46  O    3.878636   6.403953   4.775132   5.322510   5.792160
    47  H    4.472997   6.009981   4.349520   5.164740   5.183100
    48  H    4.465780   7.023045   5.337974   5.949805   6.598439
    49  Co   1.926729   6.760837   5.440395   5.381427   6.069729
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.804881   0.000000
    28  H    2.908142   4.216465   0.000000
    29  H    4.965012   4.249515   2.559255   0.000000
    30  H    8.230544   4.913960   9.108266   8.572579   0.000000
    31  H    9.325847   6.308940  10.421757   9.910073   1.765802
    32  H    7.775180   4.851107   8.822203   8.354849   1.787143
    33  H   10.193363   6.658044  10.614141   9.523279   2.538239
    34  H    9.840177   6.618307  10.380094   9.338114   3.097429
    35  H    6.559375   2.945096   6.883817   6.069625   2.569043
    36  H   10.381932   6.895267  10.089214   8.407818   4.778317
    37  H    9.337655   6.053778   8.402876   6.352724   5.949534
    38  H    8.951159   7.343752   8.553190   7.178059   8.158329
    39  H    7.709148   6.820569   7.422126   6.440610   8.524350
    40  H    9.433381   8.467849   8.948029   7.735052   9.780967
    41  H    8.519574   7.753238   7.348202   5.875908  10.099850
    42  H    9.650014   8.218884   8.480924   6.672065   9.804311
    43  H    6.599994   4.588889   6.166919   4.844534   6.316372
    44  H    8.793538   7.335671   6.917258   4.678538   9.825111
    45  H    7.741460   5.718246   5.721825   3.191180   8.455424
    46  O    6.249931   2.715257   5.614153   4.478421   4.822518
    47  H    5.879301   2.674607   5.188008   4.332318   5.404878
    48  H    7.100368   3.443054   6.583216   5.403157   4.391688
    49  Co   6.023959   2.907438   5.100403   3.482804   5.448251
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767680   0.000000
    33  H    2.496969   3.097711   0.000000
    34  H    2.494320   2.540313   1.760938   0.000000
    35  H    3.904635   2.628772   3.751262   3.797501   0.000000
    36  H    5.054611   4.734404   2.986149   2.920779   4.217156
    37  H    6.766432   5.905882   5.018994   4.974649   4.250172
    38  H    8.252035   6.882722   7.778185   6.454598   6.446830
    39  H    8.750107   7.177687   8.655409   7.359426   6.631934
    40  H    9.857086   8.427633   9.526100   8.157627   7.994838
    41  H   10.595821   9.034124  10.062360   9.015248   7.873085
    42  H   10.200536   8.811539   9.335252   8.309001   7.727481
    43  H    6.924069   5.325882   6.564593   5.639809   4.126725
    44  H   10.675293   9.239305   9.628900   9.046769   7.416033
    45  H    9.636168   8.283444   8.518159   8.357676   5.987652
    46  O    6.451349   5.380800   5.806917   6.278060   2.790585
    47  H    7.092339   6.033337   6.620929   7.142073   3.530431
    48  H    6.046952   5.210178   5.186626   5.891979   2.747198
    49  Co   6.770580   5.394159   6.073640   6.033205   2.923249
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562650   0.000000
    38  H    5.916512   5.295280   0.000000
    39  H    7.144152   6.284951   1.782960   0.000000
    40  H    7.663859   6.863482   1.768655   1.767054   0.000000
    41  H    8.017009   6.446854   3.092219   2.532822   2.487675
    42  H    6.966324   5.506402   2.536732   3.092925   2.486109
    43  H    5.160557   4.068489   2.808924   2.714096   4.063736
    44  H    7.295868   5.056441   4.702672   4.769235   4.979697
    45  H    6.558374   4.081722   5.966231   6.008898   6.769211
    46  O    5.588056   4.422833   7.672032   7.683339   9.034343
    47  H    6.555974   5.339633   8.423081   8.282996   9.696943
    48  H    5.143037   4.265101   8.032551   8.225646   9.501783
    49  Co   5.095619   3.464310   5.856146   5.836377   7.133121
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760522   0.000000
    43  H    3.796838   3.871015   0.000000
    44  H    2.919877   2.813693   4.225610   0.000000
    45  H    4.960409   4.914881   4.251655   2.560721   0.000000
    46  O    8.119606   8.116784   5.022049   6.806356   4.633054
    47  H    8.640943   8.781270   5.698797   7.287242   5.009840
    48  H    8.727841   8.556246   5.519052   7.350032   5.185121
    49  Co   6.150055   6.176128   3.214454   4.996089   3.181993
                   46         47         48         49
    46  O    0.000000
    47  H    0.976385   0.000000
    48  H    0.976276   1.633495   0.000000
    49  Co   1.974050   2.632734   2.631028   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.612583    1.954101    1.920921
      2          6           0       -5.019873    0.586239    1.323506
      3          6           0       -3.933320   -0.002083    0.464622
      4          6           0       -2.707396    0.519568    0.097434
      5          7           0       -3.974041   -1.267941   -0.140008
      6          6           0       -2.811518   -1.486673   -0.828643
      7          7           0       -2.014859   -0.410760   -0.708037
      8          6           0        1.848356    4.627418    1.686517
      9          6           0        3.048516    3.975101    0.959688
     10          6           0        2.633770    2.773226    0.155154
     11          6           0        1.378414    2.235485   -0.056413
     12          7           0        3.503763    1.931455   -0.555713
     13          6           0        2.788269    0.929761   -1.154821
     14          7           0        1.483973    1.087303   -0.870567
     15          6           0        2.615598   -3.524016    2.854551
     16          6           0        2.292195   -4.199550    1.506032
     17          6           0        1.616155   -3.284025    0.519030
     18          6           0        1.155311   -1.977676    0.608852
     19          7           0        1.319480   -3.679229   -0.794066
     20          6           0        0.706096   -2.652921   -1.454302
     21          7           0        0.593216   -1.598906   -0.622323
     22          1           0       -5.426269    2.344012    2.540145
     23          1           0       -4.415930    2.694053    1.134870
     24          1           0       -3.724733    1.864273    2.558861
     25          1           0       -5.938183    0.702892    0.730251
     26          1           0       -5.262041   -0.112056    2.137322
     27          1           0       -2.289511    1.474301    0.369653
     28          1           0       -4.749394   -1.920362   -0.081802
     29          1           0       -2.590641   -2.389315   -1.373954
     30          1           0        1.094128    4.985953    0.974878
     31          1           0        2.190908    5.492339    2.262784
     32          1           0        1.375919    3.928748    2.387957
     33          1           0        3.526327    4.714816    0.301415
     34          1           0        3.807823    3.679146    1.697499
     35          1           0        0.436967    2.587161    0.331514
     36          1           0        4.509368    2.051255   -0.623870
     37          1           0        3.221172    0.147179   -1.756222
     38          1           0        3.294946   -2.672415    2.725345
     39          1           0        1.706098   -3.175268    3.359098
     40          1           0        3.106157   -4.241350    3.519663
     41          1           0        1.648742   -5.073732    1.683470
     42          1           0        3.220828   -4.584544    1.060028
     43          1           0        1.192022   -1.311435    1.454322
     44          1           0        1.535778   -4.586757   -1.193296
     45          1           0        0.385585   -2.697311   -2.483389
     46          8           0       -0.907766    1.720042   -1.954785
     47          1           0       -1.836772    1.786452   -2.247810
     48          1           0       -0.337919    2.433796   -2.299669
     49         27           0       -0.177330    0.105209   -1.085502
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020608      0.1784518      0.1197706
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.1669373365 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13252 LenP2D=   52348.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.000486    0.000118    0.003392 Ang=  -0.39 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Gradient too large for Newton-Raphson -- use scaled steepest descent instead.
     Accept linear search using points  3 and  4.
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.94D-05 Max=9.46D-04 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=8.45D-06 Max=2.88D-04 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=9.40D-06 Max=5.27D-04 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=6.63D-06 Max=2.75D-04 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=6.48D-06 Max=1.97D-04 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=3.99D-06 Max=2.08D-04 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=4.78D-06 Max=3.82D-04 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=4.25D-06 Max=2.83D-04 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=3.81D-06 Max=1.47D-04 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.64D-06 Max=1.04D-04 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.91D-06 Max=1.40D-04 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.42D-06 Max=1.01D-04 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.26D-06 Max=6.35D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=7.67D-07 Max=5.88D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=5.96D-07 Max=2.54D-05 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=4.19D-07 Max=1.08D-05 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.03D-07 Max=8.36D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.26D-07 Max=1.02D-05 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.69D-07 Max=8.21D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.01D-07 Max=4.45D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=7.01D-08 Max=2.60D-06 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=5.85D-08 Max=3.39D-06 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.51D-08 Max=1.04D-06 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=1.45D-08 Max=6.99D-07 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.03D-08 Max=5.77D-07 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=7.96D-09 Max=3.21D-07 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=5.02D-09 Max=2.28D-07 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=2.86D-09 Max=1.61D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    27 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.64D-06 DF=  0.00D+00 DXR=  1.64D-06 DFR=  0.00D+00 which will be used.
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.86D-08 Max=6.49D-07 NDo=     1
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.90D-08 Max=1.05D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.82D-08 Max=1.00D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.77D-08 Max=1.10D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.49D-08 Max=5.43D-07 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.21D-08 Max=6.32D-07 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.04D-08 Max=4.59D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.76D-09 Max=3.29D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.27D-09 Max=2.69D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.99D-09 Max=3.93D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.51D-09 Max=1.51D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.16D-09 Max=1.56D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.31D-09 Max=1.51D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.58D-09 Max=5.23D-08 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.27D-09 Max=3.00D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=9.03D-10 Max=3.47D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.72D-10 Max=3.03D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.57D-10 Max=1.97D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.13D-10 Max=7.37D-09 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.47D-10 Max=8.03D-09 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.38D-10 Max=7.73D-09 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.40D-11 Max=2.52D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.86D-11 Max=1.30D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     1 RMS=2.45D-11 Max=1.05D-09 NDo=     1
 LinEq1:  Iter= 24 NonCon=     1 RMS=1.91D-11 Max=9.27D-10 NDo=     1
 LinEq1:  Iter= 25 NonCon=     1 RMS=1.55D-11 Max=6.94D-10 NDo=     1
 LinEq1:  Iter= 26 NonCon=     1 RMS=7.30D-12 Max=2.66D-10 NDo=     1
 LinEq1:  Iter= 27 NonCon=     0 RMS=4.05D-12 Max=1.14D-10 NDo=     1
 Linear equations converged to 2.057D-11 2.057D-10 after    27 iterations.
 QCLLim is confused:  Bigger=T Turned=T
 NLin=  3 IMin12=  1  2 I12=  0  2 IX=  1 XLMin= 0.000D+00 XLMax= 0.000D+00
 X = 0.000D+00 1.000D+00 2.000D+00
 DE= 0.000D+00 4.547D-13 1.455D-11
 SCF Done:  E(UB3LYP) =  -1135.54405715     a.u. after    4 cycles
            Convg  =    0.1097D-05                    63 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13252 LenP2D=   52348.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000025289   -0.000077363   -0.000000823
      3        6           0.000089034    0.000110692    0.000053645
      4        6          -0.000185104   -0.000067969   -0.000081331
      5        7           0.000026216    0.000030742   -0.000009817
      6        6          -0.000040796   -0.000062037   -0.000032939
      7        7           0.000080721    0.000068188    0.000094399
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000030872    0.000002695   -0.000045514
     10        6          -0.000096653    0.000043240   -0.000059441
     11        6           0.000202322   -0.000061807    0.000155595
     12        7          -0.000046439   -0.000000211   -0.000013867
     13        6           0.000055982   -0.000037139    0.000057965
     14        7          -0.000043750    0.000040675   -0.000104013
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000028274   -0.000060033    0.000001433
     17        6          -0.000013560    0.000040763    0.000039717
     18        6          -0.000003173    0.000019689   -0.000061792
     19        7           0.000036619   -0.000030880    0.000012810
     20        6          -0.000016546    0.000188199   -0.000082233
     21        7           0.000024616   -0.000145789    0.000086261
     22        1           0.000007712    0.000000562   -0.000006129
     23        1           0.000023648   -0.000014990    0.000021380
     24        1           0.000000066   -0.000034295   -0.000032736
     25        1           0.000017416    0.000025528    0.000016645
     26        1          -0.000018625    0.000032597   -0.000012025
     27        1           0.000016513    0.000001240    0.000005866
     28        1           0.000001311    0.000003790    0.000017706
     29        1          -0.000032520    0.000007079   -0.000035633
     30        1           0.000025560    0.000006831    0.000011775
     31        1           0.000004860    0.000003152    0.000004194
     32        1          -0.000004373    0.000017285   -0.000013623
     33        1           0.000013087   -0.000016553    0.000029310
     34        1          -0.000019143   -0.000010533   -0.000002206
     35        1          -0.000020593    0.000001920   -0.000029565
     36        1           0.000000096   -0.000001246   -0.000001997
     37        1           0.000023237    0.000001556    0.000024461
     38        1          -0.000003144   -0.000014543    0.000001775
     39        1          -0.000011237   -0.000002306   -0.000004728
     40        1           0.000003103   -0.000001897   -0.000005779
     41        1          -0.000009805    0.000010771   -0.000004016
     42        1           0.000012848    0.000007814   -0.000010642
     43        1           0.000000756    0.000012542   -0.000001715
     44        1          -0.000000577   -0.000027984    0.000007896
     45        1           0.000004360   -0.000016633    0.000000618
     46        8           0.000021175   -0.000058548   -0.000091669
     47        1           0.000022047    0.000045788    0.000041217
     48        1          -0.000049174   -0.000020582    0.000003068
     49       27          -0.000044777   -0.000011921    0.000068510
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000202322 RMS     0.000048428

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000077662 RMS     0.000023652
 Search for a local minimum.
 Step number  50 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50
 DE= -5.30D-06 DEPred=-8.01D-06 R= 6.62D-01
 TightC=F SS=  1.41D+00  RLast= 5.58D-02 DXNew= 1.1548D+00 1.6735D-01
 Trust test= 6.62D-01 RLast= 5.58D-02 DXMaxT set to 6.87D-01
 ITU=  1  1  1  1  1  1  1  0 -1 -1  0  0  1  0  0 -1 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00131   0.00174   0.00195   0.00232   0.00237
     Eigenvalues ---    0.00258   0.00346   0.00514   0.00620   0.00917
     Eigenvalues ---    0.01264   0.01313   0.01459   0.01496   0.01541
     Eigenvalues ---    0.01822   0.01857   0.01873   0.01927   0.01937
     Eigenvalues ---    0.02092   0.02105   0.02172   0.02251   0.02285
     Eigenvalues ---    0.02330   0.02727   0.03412   0.03720   0.03949
     Eigenvalues ---    0.03982   0.04125   0.04433   0.04464   0.04737
     Eigenvalues ---    0.04977   0.05273   0.05307   0.05319   0.05345
     Eigenvalues ---    0.05380   0.05414   0.05478   0.05567   0.05624
     Eigenvalues ---    0.05661   0.06485   0.09097   0.09346   0.09466
     Eigenvalues ---    0.09569   0.10034   0.11528   0.11885   0.12044
     Eigenvalues ---    0.12894   0.13029   0.13324   0.13716   0.15889
     Eigenvalues ---    0.15944   0.15961   0.15988   0.15996   0.16000
     Eigenvalues ---    0.16000   0.16004   0.16006   0.16012   0.16015
     Eigenvalues ---    0.16026   0.16057   0.16077   0.16142   0.16172
     Eigenvalues ---    0.16293   0.16365   0.16405   0.21124   0.22001
     Eigenvalues ---    0.22125   0.22371   0.22807   0.22968   0.23452
     Eigenvalues ---    0.23478   0.23633   0.24211   0.24493   0.24990
     Eigenvalues ---    0.25554   0.27301   0.27899   0.28030   0.30389
     Eigenvalues ---    0.31769   0.32205   0.32240   0.33714   0.33722
     Eigenvalues ---    0.33725   0.33825   0.33966   0.34013   0.34025
     Eigenvalues ---    0.34045   0.34101   0.34164   0.34195   0.34242
     Eigenvalues ---    0.34314   0.34400   0.36018   0.36119   0.36197
     Eigenvalues ---    0.36333   0.36370   0.36400   0.38868   0.39681
     Eigenvalues ---    0.39974   0.42590   0.42796   0.42876   0.45223
     Eigenvalues ---    0.45426   0.45437   0.45573   0.45603   0.45820
     Eigenvalues ---    0.47413   0.49440   0.49754   0.50266   0.50737
     Eigenvalues ---    0.54310   0.54748   0.549311000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-5.72227118D-07.
 DidBck=T Rises=F RFO-DIIS coefs:    0.68692    0.69235   -0.36016   -0.14451    0.12539
 Iteration  1 RMS(Cart)=  0.00214494 RMS(Int)=  0.00000647
 Iteration  2 RMS(Cart)=  0.00000410 RMS(Int)=  0.00000605
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000605
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00004   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427  -0.00003   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00004   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00001   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00001   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824  -0.00003   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92379  -0.00002  -0.00014   0.00010  -0.00005   2.92374
    R2        2.06798  -0.00001   0.00001  -0.00002  -0.00001   2.06797
    R3        2.07361  -0.00003  -0.00008  -0.00004  -0.00012   2.07349
    R4        2.07295  -0.00004  -0.00012  -0.00001  -0.00013   2.07282
    R5        2.84365  -0.00001  -0.00001   0.00004   0.00004   2.84368
    R6        2.07771  -0.00003  -0.00004  -0.00006  -0.00010   2.07761
    R7        2.07746  -0.00004  -0.00007  -0.00005  -0.00012   2.07734
    R8        2.61154  -0.00006  -0.00002  -0.00011  -0.00013   2.61142
    R9        2.65211   0.00000   0.00002  -0.00001   0.00001   2.65212
   R10        2.66840   0.00003  -0.00008   0.00022   0.00015   2.66855
   R11        2.03551   0.00000   0.00000   0.00000   0.00000   2.03551
   R12        2.58659  -0.00005  -0.00003  -0.00006  -0.00010   2.58649
   R13        1.91806   0.00000   0.00001  -0.00001  -0.00001   1.91805
   R14        2.54012   0.00001   0.00002  -0.00002   0.00000   2.54012
   R15        2.03610   0.00000  -0.00003   0.00003   0.00000   2.03610
   R16        3.67658  -0.00005   0.00013  -0.00043  -0.00030   3.67629
   R17        2.92400   0.00001  -0.00006   0.00004  -0.00001   2.92399
   R18        2.07340  -0.00003  -0.00001  -0.00007  -0.00009   2.07331
   R19        2.06795   0.00000   0.00001   0.00000   0.00000   2.06795
   R20        2.07298  -0.00002  -0.00003  -0.00003  -0.00006   2.07292
   R21        2.84326  -0.00002  -0.00001  -0.00009  -0.00009   2.84317
   R22        2.07767  -0.00003  -0.00002  -0.00006  -0.00009   2.07758
   R23        2.07741  -0.00002  -0.00001  -0.00005  -0.00006   2.07735
   R24        2.61155  -0.00001  -0.00002  -0.00006  -0.00007   2.61148
   R25        2.65289  -0.00001  -0.00003   0.00001  -0.00002   2.65287
   R26        2.66733  -0.00002   0.00002  -0.00011  -0.00007   2.66726
   R27        2.03573   0.00000  -0.00002   0.00002   0.00000   2.03572
   R28        2.58710   0.00001   0.00001  -0.00002  -0.00001   2.58709
   R29        1.91808   0.00000   0.00000  -0.00001  -0.00001   1.91808
   R30        2.54012  -0.00001   0.00004  -0.00004   0.00000   2.54012
   R31        2.03663   0.00000  -0.00001   0.00001   0.00000   2.03663
   R32        3.66949  -0.00001   0.00002  -0.00033  -0.00030   3.66919
   R33        2.91498  -0.00001   0.00002  -0.00003  -0.00002   2.91497
   R34        2.07305  -0.00001   0.00000  -0.00003  -0.00002   2.07303
   R35        2.07301   0.00001  -0.00002   0.00003   0.00001   2.07302
   R36        2.06801   0.00000   0.00002  -0.00001   0.00000   2.06801
   R37        2.84678  -0.00004   0.00004  -0.00017  -0.00012   2.84665
   R38        2.07845  -0.00001  -0.00001  -0.00002  -0.00003   2.07842
   R39        2.07827   0.00002   0.00000   0.00004   0.00004   2.07831
   R40        2.62325  -0.00003  -0.00004  -0.00004  -0.00007   2.62317
   R41        2.65130   0.00000   0.00002  -0.00002  -0.00001   2.65129
   R42        2.65586  -0.00005  -0.00005  -0.00010  -0.00014   2.65572
   R43        2.03534   0.00000  -0.00003   0.00004   0.00000   2.03534
   R44        2.58102   0.00002   0.00005   0.00004   0.00008   2.58110
   R45        1.91765   0.00000   0.00000   0.00001   0.00001   1.91766
   R46        2.54649   0.00000   0.00002  -0.00001   0.00001   2.54651
   R47        2.03856   0.00000   0.00000   0.00000   0.00001   2.03856
   R48        3.64099   0.00000   0.00026  -0.00027   0.00000   3.64099
   R49        1.84510  -0.00006   0.00000  -0.00008  -0.00008   1.84502
   R50        1.84489   0.00000   0.00002  -0.00004  -0.00002   1.84487
   R51        3.73041   0.00001   0.00011  -0.00005   0.00006   3.73048
    A1        1.91533   0.00000  -0.00004   0.00009   0.00006   1.91539
    A2        1.94631   0.00001   0.00011  -0.00003   0.00008   1.94639
    A3        1.94467  -0.00004   0.00000  -0.00023  -0.00023   1.94443
    A4        1.87374   0.00000  -0.00010   0.00018   0.00008   1.87382
    A5        1.87750   0.00002   0.00002   0.00000   0.00003   1.87753
    A6        1.90367   0.00001   0.00000   0.00000   0.00000   1.90367
    A7        1.95623  -0.00002   0.00002   0.00002   0.00005   1.95627
    A8        1.91178   0.00000  -0.00008   0.00005  -0.00003   1.91174
    A9        1.91104   0.00000   0.00010  -0.00017  -0.00008   1.91096
   A10        1.91409   0.00001   0.00001   0.00011   0.00012   1.91421
   A11        1.91054   0.00001   0.00001  -0.00009  -0.00008   1.91045
   A12        1.85755   0.00000  -0.00007   0.00010   0.00003   1.85758
   A13        2.27130   0.00003   0.00001   0.00014   0.00016   2.27146
   A14        2.18657  -0.00005  -0.00002  -0.00016  -0.00019   2.18637
   A15        1.82527   0.00002   0.00002   0.00002   0.00004   1.82531
   A16        1.91552  -0.00003   0.00003  -0.00012  -0.00010   1.91542
   A17        2.22884   0.00002   0.00006   0.00004   0.00010   2.22894
   A18        2.13869   0.00001  -0.00010   0.00007  -0.00003   2.13867
   A19        1.91372   0.00001  -0.00008   0.00014   0.00007   1.91379
   A20        2.18613  -0.00002   0.00005  -0.00012  -0.00007   2.18606
   A21        2.18331   0.00001   0.00003  -0.00003   0.00000   2.18331
   A22        1.90744  -0.00002   0.00007  -0.00015  -0.00008   1.90736
   A23        2.16834   0.00002  -0.00004   0.00015   0.00011   2.16845
   A24        2.20741   0.00000  -0.00003   0.00000  -0.00003   2.20738
   A25        1.86279   0.00001  -0.00005   0.00011   0.00006   1.86286
   A26        1.98139   0.00003   0.00028  -0.00039  -0.00008   1.98131
   A27        2.42589  -0.00004  -0.00030   0.00039   0.00008   2.42597
   A28        1.94580   0.00000   0.00002  -0.00001   0.00001   1.94581
   A29        1.91535   0.00000   0.00003  -0.00001   0.00003   1.91537
   A30        1.94540  -0.00001  -0.00003   0.00000  -0.00003   1.94537
   A31        1.87387   0.00001  -0.00004   0.00011   0.00007   1.87395
   A32        1.90372   0.00000  -0.00001   0.00000  -0.00001   1.90371
   A33        1.87705   0.00000   0.00003  -0.00009  -0.00006   1.87699
   A34        1.95425   0.00002  -0.00003  -0.00003  -0.00003   1.95422
   A35        1.91207  -0.00002  -0.00003   0.00004   0.00000   1.91207
   A36        1.91131  -0.00001   0.00005  -0.00010  -0.00005   1.91126
   A37        1.91461   0.00000  -0.00008   0.00016   0.00008   1.91469
   A38        1.91158   0.00000   0.00009  -0.00005   0.00003   1.91161
   A39        1.85750   0.00000  -0.00001  -0.00002  -0.00003   1.85748
   A40        2.26931   0.00002   0.00003  -0.00001   0.00003   2.26934
   A41        2.18819  -0.00001  -0.00005   0.00007   0.00001   2.18820
   A42        1.82565  -0.00002   0.00002  -0.00006  -0.00004   1.82560
   A43        1.91441   0.00002   0.00007  -0.00002   0.00006   1.91447
   A44        2.22901   0.00000  -0.00004   0.00006   0.00002   2.22903
   A45        2.13960  -0.00002  -0.00003  -0.00001  -0.00004   2.13955
   A46        1.91393   0.00001  -0.00007   0.00011   0.00004   1.91397
   A47        2.18610   0.00000   0.00003  -0.00003   0.00000   2.18610
   A48        2.18311  -0.00001   0.00004  -0.00008  -0.00004   2.18307
   A49        1.90585  -0.00001   0.00011  -0.00017  -0.00005   1.90580
   A50        2.17192   0.00000  -0.00008   0.00005  -0.00003   2.17188
   A51        2.20542   0.00002  -0.00003   0.00012   0.00009   2.20550
   A52        1.86490   0.00000  -0.00014   0.00014   0.00000   1.86490
   A53        1.99465  -0.00004   0.00010  -0.00029  -0.00018   1.99447
   A54        2.41505   0.00003  -0.00009   0.00017   0.00007   2.41512
   A55        1.94640   0.00000  -0.00006   0.00010   0.00004   1.94644
   A56        1.94710  -0.00001   0.00004  -0.00010  -0.00006   1.94704
   A57        1.91585  -0.00001   0.00004  -0.00007  -0.00003   1.91582
   A58        1.89738   0.00000   0.00002  -0.00006  -0.00005   1.89733
   A59        1.87846   0.00000  -0.00005   0.00009   0.00005   1.87851
   A60        1.87602   0.00001   0.00000   0.00005   0.00006   1.87608
   A61        1.98309  -0.00002  -0.00001  -0.00012  -0.00011   1.98298
   A62        1.90678   0.00001  -0.00001   0.00018   0.00016   1.90693
   A63        1.90796   0.00000  -0.00001  -0.00005  -0.00006   1.90790
   A64        1.90307   0.00000   0.00008  -0.00004   0.00004   1.90311
   A65        1.90284   0.00001  -0.00002  -0.00001  -0.00003   1.90280
   A66        1.85582   0.00000  -0.00004   0.00005   0.00002   1.85584
   A67        2.31652   0.00001  -0.00006  -0.00004  -0.00007   2.31645
   A68        2.13756  -0.00002   0.00009  -0.00004   0.00003   2.13759
   A69        1.82910   0.00001  -0.00003   0.00007   0.00004   1.82914
   A70        1.90680   0.00001   0.00008  -0.00008  -0.00001   1.90679
   A71        2.24158   0.00000   0.00000   0.00001   0.00000   2.24158
   A72        2.13481   0.00000  -0.00007   0.00008   0.00000   2.13481
   A73        1.91317  -0.00002  -0.00001  -0.00003  -0.00004   1.91313
   A74        2.18346   0.00001  -0.00001   0.00003   0.00002   2.18348
   A75        2.18652   0.00001   0.00002   0.00000   0.00001   2.18654
   A76        1.90383  -0.00002   0.00001  -0.00008  -0.00007   1.90376
   A77        2.16960   0.00000   0.00002  -0.00003  -0.00001   2.16959
   A78        2.20965   0.00002  -0.00002   0.00012   0.00009   2.20974
   A79        1.87188   0.00002  -0.00004   0.00012   0.00007   1.87195
   A80        2.22548   0.00000  -0.00001  -0.00009  -0.00007   2.22541
   A81        2.18570  -0.00001   0.00004  -0.00003  -0.00001   2.18569
   A82        1.98190  -0.00004  -0.00004  -0.00013  -0.00016   1.98175
   A83        2.14107  -0.00002  -0.00019  -0.00024  -0.00042   2.14065
   A84        2.13844   0.00006  -0.00005   0.00065   0.00062   2.13905
   A85        2.74064  -0.00001  -0.00044   0.00038  -0.00004   2.74060
   A86        1.66746   0.00006   0.00014  -0.00001   0.00013   1.66760
   A87        1.52369  -0.00005  -0.00003  -0.00004  -0.00006   1.52362
   A88        1.64944  -0.00006  -0.00005  -0.00041  -0.00045   1.64899
   A89        1.52236   0.00006  -0.00007   0.00056   0.00046   1.52282
   A90        2.92837  -0.00004   0.00027  -0.00040  -0.00013   2.92825
    D1       -3.13743   0.00001  -0.00061   0.00062   0.00001  -3.13742
    D2        1.01707   0.00001  -0.00059   0.00044  -0.00015   1.01692
    D3       -1.01377   0.00000  -0.00051   0.00039  -0.00012  -1.01389
    D4        1.07184  -0.00001  -0.00053   0.00035  -0.00018   1.07166
    D5       -1.05685   0.00000  -0.00051   0.00017  -0.00034  -1.05718
    D6       -3.08769  -0.00001  -0.00043   0.00012  -0.00031  -3.08800
    D7       -1.05987   0.00000  -0.00061   0.00054  -0.00007  -1.05994
    D8        3.09463   0.00000  -0.00058   0.00036  -0.00022   3.09441
    D9        1.06379   0.00000  -0.00051   0.00031  -0.00019   1.06359
   D10       -0.06385   0.00000   0.00131   0.00118   0.00249  -0.06136
   D11        3.06567   0.00001   0.00214   0.00123   0.00337   3.06905
   D12        2.06351  -0.00001   0.00122   0.00133   0.00255   2.06607
   D13       -1.09015   0.00001   0.00206   0.00138   0.00344  -1.08671
   D14       -2.18779   0.00001   0.00116   0.00145   0.00261  -2.18519
   D15        0.94173   0.00002   0.00199   0.00151   0.00350   0.94522
   D16        3.12701  -0.00004  -0.00036  -0.00003  -0.00039   3.12662
   D17        0.00279   0.00003   0.00031   0.00061   0.00092   0.00371
   D18       -0.00440  -0.00005  -0.00106  -0.00008  -0.00114  -0.00553
   D19       -3.12862   0.00002  -0.00039   0.00057   0.00018  -3.12845
   D20       -3.12446   0.00000  -0.00011  -0.00037  -0.00049  -3.12494
   D21        0.02400   0.00000  -0.00014   0.00003  -0.00011   0.02389
   D22        0.00760   0.00001   0.00055  -0.00033   0.00021   0.00782
   D23       -3.12713   0.00001   0.00051   0.00008   0.00059  -3.12654
   D24       -0.00034   0.00007   0.00121   0.00046   0.00167   0.00132
   D25       -3.00237   0.00007   0.00152  -0.00017   0.00133  -3.00104
   D26        3.12495   0.00001   0.00058  -0.00015   0.00044   3.12539
   D27        0.12292   0.00001   0.00089  -0.00078   0.00010   0.12302
   D28       -0.00818   0.00003   0.00019   0.00064   0.00083  -0.00735
   D29        3.13180   0.00001  -0.00023   0.00071   0.00048   3.13228
   D30        3.12656   0.00003   0.00023   0.00023   0.00046   3.12702
   D31       -0.01664   0.00001  -0.00020   0.00030   0.00010  -0.01654
   D32        0.00518  -0.00006  -0.00084  -0.00066  -0.00150   0.00367
   D33        2.95114  -0.00005  -0.00116   0.00011  -0.00106   2.95008
   D34       -3.13476  -0.00004  -0.00040  -0.00074  -0.00114  -3.13590
   D35       -0.18880  -0.00002  -0.00073   0.00004  -0.00069  -0.18949
   D36        0.27654   0.00001   0.00061   0.00069   0.00130   0.27784
   D37        2.29292   0.00001   0.00033  -0.00002   0.00032   2.29324
   D38       -1.05661  -0.00003   0.00065  -0.00044   0.00021  -1.05641
   D39       -2.66060   0.00000   0.00099  -0.00016   0.00082  -2.65978
   D40       -0.64422   0.00000   0.00071  -0.00087  -0.00015  -0.64437
   D41        2.28943  -0.00004   0.00103  -0.00129  -0.00027   2.28916
   D42       -1.07264   0.00000  -0.00037   0.00081   0.00045  -1.07220
   D43        1.05559   0.00001  -0.00051   0.00102   0.00052   1.05611
   D44        3.08669   0.00000  -0.00050   0.00096   0.00046   3.08716
   D45        3.13677   0.00000  -0.00035   0.00069   0.00034   3.13710
   D46       -1.01819   0.00000  -0.00049   0.00090   0.00041  -1.01778
   D47        1.01292  -0.00001  -0.00048   0.00084   0.00035   1.01327
   D48        1.05930   0.00000  -0.00039   0.00081   0.00041   1.05971
   D49       -3.09566   0.00001  -0.00053   0.00102   0.00049  -3.09517
   D50       -1.06456   0.00000  -0.00053   0.00096   0.00043  -1.06413
   D51        0.05205  -0.00002  -0.00056  -0.00104  -0.00160   0.05045
   D52       -3.07995   0.00000  -0.00030  -0.00056  -0.00087  -3.08082
   D53       -2.07472  -0.00001  -0.00045  -0.00119  -0.00164  -2.07635
   D54        1.07646   0.00000  -0.00019  -0.00071  -0.00090   1.07556
   D55        2.17575  -0.00002  -0.00045  -0.00122  -0.00167   2.17408
   D56       -0.95625   0.00000  -0.00019  -0.00075  -0.00094  -0.95719
   D57       -3.12698  -0.00005  -0.00043  -0.00043  -0.00087  -3.12785
   D58       -0.00482   0.00003  -0.00016   0.00142   0.00127  -0.00355
   D59        0.00653  -0.00006  -0.00064  -0.00084  -0.00149   0.00505
   D60        3.12869   0.00002  -0.00037   0.00102   0.00065   3.12935
   D61        3.12623   0.00001  -0.00037   0.00033  -0.00004   3.12619
   D62       -0.02529   0.00001   0.00004   0.00009   0.00013  -0.02516
   D63       -0.00778   0.00002  -0.00017   0.00071   0.00054  -0.00724
   D64        3.12389   0.00002   0.00024   0.00047   0.00071   3.12460
   D65       -0.00302   0.00008   0.00124   0.00068   0.00192  -0.00110
   D66        3.02446   0.00007   0.00037   0.00084   0.00122   3.02568
   D67       -3.12637   0.00000   0.00098  -0.00107  -0.00009  -3.12646
   D68       -0.09889  -0.00001   0.00012  -0.00090  -0.00078  -0.09968
   D69        0.00623   0.00003   0.00096  -0.00031   0.00065   0.00688
   D70       -3.13565   0.00000   0.00022  -0.00003   0.00018  -3.13547
   D71       -3.12546   0.00003   0.00056  -0.00008   0.00048  -3.12498
   D72        0.01585   0.00000  -0.00019   0.00020   0.00001   0.01586
   D73       -0.00198  -0.00006  -0.00133  -0.00022  -0.00155  -0.00353
   D74       -2.98668  -0.00004  -0.00016  -0.00039  -0.00056  -2.98724
   D75        3.13990  -0.00004  -0.00056  -0.00050  -0.00106   3.13884
   D76        0.15520  -0.00001   0.00060  -0.00067  -0.00008   0.15513
   D77       -0.24109   0.00000   0.00045  -0.00038   0.00006  -0.24103
   D78       -2.26077  -0.00002   0.00069   0.00026   0.00093  -2.25985
   D79        1.09232   0.00002   0.00042   0.00063   0.00105   1.09337
   D80        2.73570  -0.00002  -0.00079  -0.00017  -0.00096   2.73474
   D81        0.71601  -0.00004  -0.00056   0.00047  -0.00009   0.71592
   D82       -2.21407   0.00000  -0.00082   0.00084   0.00003  -2.21405
   D83       -1.05818   0.00000  -0.00007   0.00037   0.00030  -1.05788
   D84        3.09579   0.00001  -0.00016   0.00037   0.00021   3.09600
   D85        1.07161   0.00000  -0.00011   0.00023   0.00013   1.07174
   D86        1.06722   0.00000  -0.00006   0.00028   0.00022   1.06744
   D87       -1.06199   0.00000  -0.00015   0.00029   0.00013  -1.06186
   D88       -3.08618  -0.00001  -0.00010   0.00015   0.00005  -3.08613
   D89       -3.13837   0.00000   0.00000   0.00023   0.00023  -3.13814
   D90        1.01560   0.00000  -0.00009   0.00024   0.00014   1.01574
   D91       -1.00859   0.00000  -0.00004   0.00010   0.00007  -1.00852
   D92       -0.07833  -0.00001   0.00210  -0.00292  -0.00082  -0.07915
   D93        3.06603  -0.00001   0.00163  -0.00243  -0.00080   3.06523
   D94        2.05294  -0.00001   0.00214  -0.00281  -0.00067   2.05227
   D95       -1.08589   0.00000   0.00167  -0.00231  -0.00064  -1.08653
   D96       -2.21095  -0.00001   0.00213  -0.00277  -0.00064  -2.21159
   D97        0.93341   0.00000   0.00166  -0.00227  -0.00062   0.93279
   D98       -3.13775   0.00003  -0.00001   0.00040   0.00039  -3.13736
   D99        0.00300   0.00000  -0.00050   0.00083   0.00033   0.00333
   D100       0.00142   0.00002   0.00041  -0.00003   0.00037   0.00180
   D101      -3.14101   0.00000  -0.00009   0.00040   0.00031  -3.14070
   D102       3.13706   0.00000   0.00073  -0.00040   0.00032   3.13739
   D103      -0.01325   0.00000   0.00017   0.00009   0.00025  -0.01300
   D104      -0.00242   0.00001   0.00037  -0.00002   0.00034  -0.00208
   D105       3.13044   0.00001  -0.00020   0.00047   0.00027   3.13071
   D106       0.00007  -0.00005  -0.00104   0.00008  -0.00096  -0.00089
   D107      -3.12502  -0.00002  -0.00022   0.00017  -0.00005  -3.12507
   D108      -3.14075  -0.00002  -0.00058  -0.00032  -0.00089   3.14154
   D109       0.01735   0.00000   0.00024  -0.00023   0.00001   0.01736
   D110       0.00257  -0.00004  -0.00103   0.00008  -0.00096   0.00161
   D111       3.12905   0.00001  -0.00031   0.00033   0.00002   3.12907
   D112      -3.13028  -0.00004  -0.00047  -0.00041  -0.00089  -3.13117
   D113      -0.00380   0.00001   0.00025  -0.00016   0.00009  -0.00371
   D114      -0.00161   0.00006   0.00126  -0.00010   0.00116  -0.00045
   D115       3.12396   0.00003   0.00047  -0.00019   0.00028   3.12424
   D116      -3.12765   0.00001   0.00051  -0.00036   0.00016  -3.12749
   D117      -0.00209  -0.00002  -0.00027  -0.00045  -0.00072  -0.00280
   D118      -1.66916   0.00001  -0.00014   0.00138   0.00123  -1.66793
   D119       1.11136   0.00000  -0.00058   0.00161   0.00103   1.11239
   D120       2.81703   0.00001  -0.00104   0.00209   0.00105   2.81808
   D121       1.49173   0.00003   0.00081   0.00149   0.00229   1.49402
   D122      -2.01093   0.00003   0.00037   0.00171   0.00209  -2.00884
   D123      -0.30527   0.00004  -0.00009   0.00219   0.00210  -0.30316
   D124      -0.32444   0.00001  -0.00132   0.00143   0.00012  -0.32432
   D125      -3.07649   0.00002  -0.00090   0.00116   0.00026  -3.07623
   D126       1.48755   0.00003  -0.00043   0.00076   0.00033   1.48788
   D127       3.05431  -0.00001  -0.00002  -0.00008  -0.00009   3.05422
   D128       0.30226  -0.00001   0.00040  -0.00035   0.00005   0.30231
   D129      -1.41689   0.00000   0.00087  -0.00075   0.00012  -1.41676
         Item               Value     Threshold  Converged?
 Maximum Force            0.000078     0.000015     NO 
 RMS     Force            0.000024     0.000010     NO 
 Maximum Displacement     0.011869     0.000060     NO 
 RMS     Displacement     0.002145     0.000040     NO 
 Predicted change in Energy=-1.340113D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.603643   -3.738342    2.303890
      3          6           0       -1.688761   -3.149968    1.264050
      4          6           0       -1.508727   -1.835723    0.876749
      5          7           0       -0.794648   -3.879405    0.465223
      6          6           0       -0.107089   -3.025205   -0.353912
      7          7           0       -0.521377   -1.766147   -0.130436
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990514    4.853093    1.770829
     10          6           0       -0.391547    3.852327    0.820379
     11          6           0       -0.683593    2.513864    0.638815
     12          7           0        0.638642    4.117166   -0.095775
     13          6           0        0.947899    2.974879   -0.784093
     14          7           0        0.155036    1.975432   -0.360682
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.346011   -0.341803    1.028675
     17          6           0        4.044359   -0.375000    0.271185
     18          6           0        2.744583   -0.031418    0.616760
     19          7           0        3.956965   -0.817558   -1.057318
     20          6           0        2.660729   -0.742547   -1.481249
     21          7           0        1.896567   -0.265050   -0.479274
     22          1           0       -4.032494   -3.116555    3.822758
     23          1           0       -4.026349   -2.062452    2.406095
     24          1           0       -2.705174   -1.969057    3.605856
     25          1           0       -3.312747   -4.428724    1.825064
     26          1           0       -2.015051   -4.338819    3.011990
     27          1           0       -2.004746   -0.961143    1.263170
     28          1           0       -0.679213   -4.887600    0.485824
     29          1           0        0.646087   -3.336034   -1.058914
     30          1           0       -2.885817    3.794258    2.128901
     31          1           0       -2.453614    4.965391    3.377799
     32          1           0       -1.606408    3.415198    3.317624
     33          1           0       -1.452346    5.673354    1.202863
     34          1           0       -0.193746    5.305589    2.378148
     35          1           0       -1.415053    1.921936    1.163288
     36          1           0        1.081587    5.019820   -0.234498
     37          1           0        1.710171    2.908090   -1.543042
     38          1           0        4.883321    1.320340    2.387949
     39          1           0        4.536690   -0.289918    3.070392
     40          1           0        6.204760    0.275225    2.926228
     41          1           0        5.736262   -1.366335    1.116513
     42          1           0        6.086974    0.222265    0.443573
     43          1           0        2.380931    0.355080    1.554003
     44          1           0        4.739735   -1.136539   -1.618842
     45          1           0        2.327877   -1.014541   -2.470670
     46          8           0       -1.879801    0.361191   -1.104358
     47          1           0       -2.499608   -0.368282   -1.296582
     48          1           0       -2.212283    1.237586   -1.377270
     49         27           0       -0.000912    0.052872   -0.583087
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547176   0.000000
     3  C    2.531606   1.504812   0.000000
     4  C    3.002256   2.618306   1.381902   0.000000
     5  N    3.877791   2.583226   1.403439   2.203611   0.000000
     6  C    4.758679   3.715542   2.266066   2.212234   1.368714
     7  N    4.387944   3.761825   2.285244   1.412134   2.212543
     8  C    6.996091   7.976270   7.505913   6.336254   8.483958
     9  C    7.981319   8.757802   8.049433   6.768175   8.831733
    10  C    7.503289   8.044403   7.135247   5.796998   7.750375
    11  C    6.314970   6.749010   5.786214   4.433550   6.396590
    12  N    8.485990   8.830617   7.750946   6.402647   8.143352
    13  C    8.079900   8.198562   6.975717   5.651133   7.181815
    14  N    6.761178   6.881676   5.684107   4.338692   5.988584
    15  C    9.117457   8.801918   7.807453   7.229728   7.578551
    16  C    9.258890   8.738401   7.578207   7.017287   7.109135
    17  C    8.259364   7.722687   6.446309   5.773836   5.977834
    18  C    7.103280   6.722441   5.458835   4.627500   5.230308
    19  N    8.621317   7.929078   6.534762   5.886516   5.854133
    20  C    7.806398   7.142526   5.678944   4.913202   5.056507
    21  N    6.797407   6.329427   4.921028   3.987712   4.604159
    22  H    1.094322   2.176050   3.470041   4.085205   4.726376
    23  H    1.097242   2.200715   2.819800   2.954441   4.184757
    24  H    1.096889   2.199044   2.812775   2.982832   4.142839
    25  H    2.177164   1.099423   2.141794   3.298096   2.914059
    26  H    2.176484   1.099281   2.138955   3.328830   2.861201
    27  H    2.834560   3.025658   2.211516   1.077148   3.258422
    28  H    4.363538   2.886103   2.155038   3.186670   1.014991
    29  H    5.814880   4.693724   3.298832   3.262046   2.166555
    30  H    6.530671   7.539914   7.099521   5.929668   8.125634
    31  H    7.676138   8.771017   8.420926   7.307750   9.458630
    32  H    6.323225   7.293509   6.879343   5.791338   7.874414
    33  H    8.745715   9.545562   8.826701   7.516367   9.603744
    34  H    8.598125   9.359796   8.658679   7.414965   9.401302
    35  H    5.331148   5.895122   5.080284   3.769733   5.876033
    36  H    9.470982   9.835128   8.755908   7.412360   9.121737
    37  H    8.840741   8.808117   7.492168   6.222577   7.508485
    38  H    9.196428   9.036148   8.027396   7.287164   7.935589
    39  H    8.264505   7.966399   7.085126   6.614277   6.935019
    40  H   10.025816   9.699690   8.763702   8.255565   8.503482
    41  H    9.416220   8.751588   7.637675   7.264137   7.027978
    42  H   10.240684   9.730057   8.515116   7.881474   8.011297
    43  H    6.676251   6.493413   5.378832   4.515278   5.403759
    44  H    9.503878   8.722522   7.327382   6.764622   6.518898
    45  H    8.127766   7.384809   5.885708   5.157430   5.155296
    46  O    5.365959   5.380174   4.239586   2.981428   4.650140
    47  H    5.009838   4.932699   3.866793   2.803319   4.282387
    48  H    6.025165   6.201932   5.147939   3.875671   5.620327
    49  Co   5.668340   5.429747   4.064350   2.823371   4.146297
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344174   0.000000
     8  C    8.088048   6.784997   0.000000
     9  C    8.207469   6.902842   1.547307   0.000000
    10  C    6.982859   5.699838   2.529741   1.504543   0.000000
    11  C    5.656778   4.351615   2.996536   2.616802   1.381933
    12  N    7.185834   5.996683   3.877601   2.584560   1.403840
    13  C    6.107296   5.006333   4.756983   3.716552   2.266796
    14  N    5.007507   3.809194   4.382133   3.759861   2.283942
    15  C    6.866625   6.618783   8.270359   7.746748   6.851083
    16  C    6.232856   6.148051   8.839864   8.227350   7.110112
    17  C    4.964761   4.789836   8.000235   7.411601   6.152168
    18  C    4.246999   3.772808   6.728269   6.256298   4.996023
    19  N    4.678143   4.670597   8.684451   8.039418   6.651551
    20  C    3.760616   3.605309   8.009673   7.430933   5.977186
    21  N    3.413035   2.867304   6.757868   6.292344   4.886447
    22  H    5.732514   5.457040   7.672146   8.773787   8.416418
    23  H    4.889287   4.336659   6.582814   7.579222   7.121157
    24  H    4.852345   4.332437   6.278238   7.269739   6.855673
    25  H    4.122383   4.324932   8.773432   9.568063   8.838473
    26  H    4.085976   4.327187   8.553059   9.331742   8.633296
    27  H    3.236728   2.188733   5.365949   5.923827   5.095877
    28  H    2.121556   3.185618   9.461128   9.830018   8.751058
    29  H    1.077458   2.165546   8.848843   8.817466   7.502064
    30  H    7.771150   6.450836   1.097150   2.200346   2.817266
    31  H    9.125868   7.832934   1.094313   2.176149   3.468634
    32  H    7.563526   6.317654   1.096943   2.199873   2.811263
    33  H    8.938579   7.615153   2.177514   1.099410   2.141898
    34  H    8.767769   7.510644   2.176818   1.099285   2.139565
    35  H    5.337309   4.009281   2.826667   3.023412   2.211687
    36  H    8.133243   6.973498   4.365236   2.888380   2.155442
    37  H    6.318263   5.368776   5.814555   4.696645   3.300691
    38  H    7.162804   6.714122   7.513673   6.882087   6.057431
    39  H    6.385322   6.165111   7.981532   7.660901   6.819698
    40  H    7.841658   7.664940   9.143153   8.606032   7.793685
    41  H    6.249700   6.393182   9.703224   9.184712   8.054327
    42  H    7.039067   6.924851   9.334365   8.561367   7.435763
    43  H    4.610500   3.969928   5.980114   5.625458   4.522785
    44  H    5.353392   5.503731   9.657858   8.955518   7.560995
    45  H    3.801643   3.762958   8.553006   7.964368   6.474000
    46  O    3.895298   2.705440   5.413648   5.406914   4.255296
    47  H    3.697568   2.688368   6.093491   6.240924   5.170975
    48  H    4.863176   3.665538   5.048114   4.947235   3.870608
    49  Co   3.088422   1.945407   5.677569   5.437127   4.069173
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204201   0.000000
    13  C    2.213361   1.369029   0.000000
    14  N    1.411453   2.211577   1.344174   0.000000
    15  C    6.568940   6.494947   5.994839   6.034540   0.000000
    16  C    6.683034   6.580739   5.799129   5.852018   1.542535
    17  C    5.552856   5.649170   4.682238   4.588095   2.551540
    18  C    4.269816   4.706744   3.772039   3.418858   3.092732
    19  N    5.959028   6.023896   4.848887   4.768727   3.874959
    20  C    5.126731   5.442902   4.151995   3.862846   4.792626
    21  N    3.953443   4.575289   3.389694   2.840204   4.458888
    22  H    7.283835   9.460504   9.117728   7.808003   9.959381
    23  H    5.936325   8.136901   7.764994   6.437665   9.544806
    24  H    5.743405   7.869261   7.553747   6.282771   8.327028
    25  H    7.517923   9.609127   8.931637   7.603698   9.770424
    26  H    7.373195   9.391697   8.756683   7.480238   8.608335
    27  H    3.769740   5.884169   5.329321   3.990617   7.430099
    28  H    7.403046   9.119255   8.128884   6.965182   8.085751
    29  H    6.234712   7.515177   6.324100   5.379622   6.801799
    30  H    2.951197   4.180343   4.884087   4.330467   8.846416
    31  H    4.079828   4.727287   5.731821   5.451710   9.046069
    32  H    2.973215   4.145395   4.852056   4.324991   7.569741
    33  H    3.300229   2.912115   4.122007   4.324694   8.673026
    34  H    3.325501   2.868015   4.090884   4.325827   7.392227
    35  H    1.077257   3.259131   3.237981   2.188727   6.959016
    36  H    3.187217   1.015002   2.121724   3.184763   6.839628
    37  H    3.262824   2.169014   1.077740   2.164780   5.924817
    38  H    5.956048   5.657599   5.318542   5.508248   1.096998
    39  H    6.405085   6.681450   6.196400   6.008575   1.096994
    40  H    7.595602   7.407745   6.977764   7.091801   1.094345
    41  H    7.516560   7.584468   6.736977   6.670802   2.169857
    42  H    7.150533   6.719038   5.957695   6.237652   2.170525
    43  H    3.858656   4.462133   3.792574   3.353531   2.980051
    44  H    6.916280   6.836674   5.654960   5.682147   4.322020
    45  H    5.584576   5.901530   4.545806   4.255964   5.843604
    46  O    3.017212   4.633265   3.863913   2.701738   7.939677
    47  H    3.917963   5.604444   4.829563   3.662791   8.604806
    48  H    2.833792   4.249939   3.654695   2.679938   8.413819
    49  Co   2.831179   4.143064   3.078761   1.941654   6.040721
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506384   0.000000
    18  C    2.652064   1.388124   0.000000
    19  N    2.550914   1.403002   2.211430   0.000000
    20  C    3.697439   2.262862   2.216839   1.365859   0.000000
    21  N    3.765430   2.277781   1.405348   2.210122   1.347553
    22  H   10.171652   9.239337   8.107112   9.640124   8.863839
    23  H    9.628034   8.517139   7.291936   8.790807   7.846693
    24  H    8.608797   7.695274   6.510682   8.213114   7.495056
    25  H    9.607874   8.542495   7.582053   8.613789   7.758996
    26  H    8.607840   7.742114   6.851639   8.038876   7.415207
    27  H    7.380529   6.157862   4.882454   6.399006   5.417220
    28  H    7.567185   6.536189   5.943234   6.359299   5.675038
    29  H    5.950860   4.699483   4.258175   4.159885   3.311092
    30  H    9.277958   8.298263   6.973075   8.845593   8.023712
    31  H    9.722080   8.966296   7.720925   9.706095   9.074547
    32  H    8.227423   7.455036   6.172921   8.246664   7.650130
    33  H    9.079104   8.225836   7.106486   8.746485   8.079952
    34  H    8.025150   7.393910   6.341916   8.156209   7.721587
    35  H    7.131243   5.989736   4.627834   6.426079   5.541213
    36  H    6.966199   6.175582   5.385648   6.558949   6.103520
    37  H    5.513154   4.417978   3.791498   4.377723   3.772867
    38  H    2.196458   2.838790   3.088457   4.159160   4.915904
    39  H    2.196884   2.843447   3.049391   4.201485   4.943838
    40  H    2.172298   3.484162   4.171391   4.702701   5.746466
    41  H    1.099853   2.135384   3.313896   2.862272   4.073866
    42  H    1.099793   2.135116   3.356476   2.805502   4.046598
    43  H    3.090844   2.223878   1.077056   3.267715   3.239726
    44  H    2.829933   2.153065   3.193718   1.014784   2.120478
    45  H    4.669810   3.297436   3.266863   2.165708   1.078761
    46  O    7.566795   6.126154   4.949880   5.954788   4.687931
    47  H    8.182986   6.729148   5.592485   6.476606   5.177186
    48  H    8.087697   6.668088   5.491542   6.510422   5.260986
    49  Co   5.598494   4.156569   2.997411   4.080114   2.919541
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.860810   0.000000
    23  H    6.829124   1.765816   0.000000
    24  H    6.384978   1.767930   1.787079   0.000000
    25  H    7.055714   2.496118   2.538911   3.096825   0.000000
    26  H    6.639675   2.494263   3.097463   2.538645   1.760935
    27  H    4.329077   3.912679   2.570221   2.644743   3.748427
    28  H    5.379036   5.051358   4.782491   4.728320   2.989921
    29  H    3.366100   6.765206   5.954826   5.904206   5.018332
    30  H    6.793510   7.207174   5.973165   5.952296   8.239662
    31  H    7.820397   8.246739   7.266930   6.942755   9.560256
    32  H    6.342831   6.986047   6.057363   5.502778   8.164952
    33  H    7.022069   9.528038   8.241113   8.108661  10.290782
    34  H    6.600477   9.367784   8.305277   7.793266  10.236743
    35  H    4.295084   6.269783   4.923290   4.771832   6.661087
    36  H    5.352940  10.431479   9.122626   8.827926  10.622003
    37  H    3.351890   9.902846   8.556262   8.354219   9.508032
    38  H    4.433411  10.061634   9.530259   8.359946  10.027169
    39  H    4.423912   9.054659   8.769766   7.453243   8.960704
    40  H    5.518140  10.821705  10.507657   9.213339  10.673455
    41  H    4.301467  10.286672   9.871989   8.821448   9.579396
    42  H    4.318406  11.179009  10.552285   9.597072  10.578041
    43  H    2.180227   7.637507   6.900996   5.956524   7.441520
    44  H    3.184605  10.511112   9.690286   9.133302   9.356357
    45  H    2.171041   9.191301   8.078189   7.947758   7.869346
    46  O    3.878642   6.403536   4.775457   5.319531   5.794664
    47  H    4.472696   6.009192   4.348674   5.161263   5.185851
    48  H    4.466202   7.022251   5.338065   5.946179   6.600987
    49  Co   1.926728   6.760946   5.441870   5.380378   6.070597
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803574   0.000000
    28  H    2.909835   4.216441   0.000000
    29  H    4.965832   4.249600   2.559295   0.000000
    30  H    8.227091   4.913209   9.107331   8.571907   0.000000
    31  H    9.321721   6.308481  10.420818   9.909905   1.765813
    32  H    7.770791   4.850960   8.821295   8.355056   1.787075
    33  H   10.189857   6.657727  10.613465   9.523032   2.538383
    34  H    9.835319   6.617765  10.378712   9.337899   3.097336
    35  H    6.555514   2.944463   6.882602   6.068998   2.569270
    36  H   10.378487   6.894953  10.088422   8.407713   4.777861
    37  H    9.335057   6.053627   8.402276   6.352617   5.949082
    38  H    8.944443   7.342736   8.549760   7.177523   8.157628
    39  H    7.702099   6.819603   7.417838   6.439471   8.524114
    40  H    9.426668   8.467016   8.944240   7.734429   9.780487
    41  H    8.515360   7.752993   7.345434   5.875549  10.099352
    42  H    9.645883   8.218767   8.479021   6.672496   9.803594
    43  H    6.594170   4.588158   6.163699   4.843691   6.316415
    44  H    8.793539   7.336537   6.918459   4.680732   9.823817
    45  H    7.744121   5.719793   5.725734   3.195435   8.453592
    46  O    6.249217   2.714658   5.614258   4.477907   4.822032
    47  H    5.879095   2.673705   5.187971   4.331217   5.404612
    48  H    7.099352   3.442296   6.583261   5.402743   4.391294
    49  Co   6.022316   2.907274   5.100092   3.482773   5.447525
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767618   0.000000
    33  H    2.496817   3.097614   0.000000
    34  H    2.494401   2.540040   1.760857   0.000000
    35  H    3.904521   2.628234   3.751812   3.796917   0.000000
    36  H    5.054631   4.734733   2.985621   2.921311   4.217096
    37  H    6.766407   5.906177   5.018784   4.974800   4.250146
    38  H    8.252080   6.882537   7.777779   6.454372   6.444473
    39  H    8.750835   7.178208   8.655451   7.359750   6.629675
    40  H    9.857434   8.427750   9.525810   8.157563   7.992569
    41  H   10.596143   9.034532  10.061847   9.015059   7.871228
    42  H   10.200420   8.811533   9.334465   8.308442   7.725754
    43  H    6.924884   5.326684   6.565162   5.640542   4.125190
    44  H   10.674466   9.239076   9.626969   9.045229   7.414575
    45  H    9.634668   8.282846   8.515449   8.355457   5.986491
    46  O    6.451174   5.381044   5.807328   6.278351   2.791798
    47  H    7.092250   6.033525   6.621582   7.142369   3.531617
    48  H    6.046937   5.210673   5.187545   5.892902   2.749244
    49  Co   6.770318   5.394293   6.073392   6.033003   2.922844
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562579   0.000000
    38  H    5.917479   5.295519   0.000000
    39  H    7.145163   6.284921   1.782923   0.000000
    40  H    7.664742   6.863504   1.768675   1.767096   0.000000
    41  H    8.017120   6.446189   3.092294   2.532842   2.487826
    42  H    6.966363   5.506060   2.536759   3.092877   2.486012
    43  H    5.162057   4.069333   2.808763   2.713439   4.063378
    44  H    7.293779   5.054011   4.702259   4.769372   4.979662
    45  H    6.554939   4.077878   5.965580   6.008935   6.769064
    46  O    5.588319   4.423464   7.671766   7.682697   9.033999
    47  H    6.556266   5.340187   8.422284   8.281672   9.695991
    48  H    5.144006   4.266580   8.033139   8.225789   9.502254
    49  Co   5.095477   3.464331   5.855704   5.835687   7.132678
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760539   0.000000
    43  H    3.796434   3.871104   0.000000
    44  H    2.920281   2.813353   4.225616   0.000000
    45  H    4.960718   4.914601   4.251667   2.560772   0.000000
    46  O    8.119177   8.116951   5.022028   6.806331   4.632926
    47  H    8.639948   8.781018   5.698136   7.287122   5.010064
    48  H    8.728042   8.557102   5.519855   7.350195   5.184655
    49  Co   6.149630   6.176170   3.214290   4.996120   3.182075
                   46         47         48         49
    46  O    0.000000
    47  H    0.976341   0.000000
    48  H    0.976265   1.633364   0.000000
    49  Co   1.974084   2.632476   2.631432   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.614641    1.953537    1.918201
      2          6           0       -5.019157    0.583206    1.324640
      3          6           0       -3.932496   -0.004123    0.465179
      4          6           0       -2.707574    0.518759    0.096649
      5          7           0       -3.972699   -1.269983   -0.139490
      6          6           0       -2.810730   -1.487736   -0.829265
      7          7           0       -2.014467   -0.411547   -0.708493
      8          6           0        1.845821    4.628222    1.686310
      9          6           0        3.046538    3.975985    0.960346
     10          6           0        2.632486    2.773848    0.155934
     11          6           0        1.377594    2.234808   -0.054829
     12          7           0        3.502915    1.932627   -0.555028
     13          6           0        2.788042    0.930399   -1.153974
     14          7           0        1.483604    1.087560   -0.870172
     15          6           0        2.614316   -3.522930    2.855487
     16          6           0        2.292592   -4.198516    1.506602
     17          6           0        1.617302   -3.283106    0.519078
     18          6           0        1.155239   -1.977232    0.608956
     19          7           0        1.322934   -3.677861   -0.794668
     20          6           0        0.710040   -2.651517   -1.455387
     21          7           0        0.594246   -1.598426   -0.622627
     22          1           0       -5.428286    2.342647    2.537972
     23          1           0       -4.421235    2.692195    1.130218
     24          1           0       -3.725519    1.867381    2.554757
     25          1           0       -5.938864    0.695946    0.732898
     26          1           0       -5.257803   -0.113832    2.140486
     27          1           0       -2.290181    1.473803    0.368535
     28          1           0       -4.747585   -1.922909   -0.080788
     29          1           0       -2.589732   -2.389970   -1.375205
     30          1           0        1.091740    4.985982    0.974196
     31          1           0        2.187768    5.493584    2.262279
     32          1           0        1.373435    3.929760    2.387942
     33          1           0        3.524590    4.715619    0.302236
     34          1           0        3.805423    3.680410    1.698693
     35          1           0        0.435910    2.586017    0.332945
     36          1           0        4.508441    2.053018   -0.623250
     37          1           0        3.221459    0.148014   -1.755261
     38          1           0        3.293246   -2.670895    2.727050
     39          1           0        1.704092   -3.174754    3.359135
     40          1           0        3.104640   -4.240070    3.520983
     41          1           0        1.649348   -5.073012    1.683154
     42          1           0        3.221912   -4.582988    1.061529
     43          1           0        1.190362   -1.311352    1.454780
     44          1           0        1.540398   -4.585067   -1.194010
     45          1           0        0.391168   -2.695579   -2.485001
     46          8           0       -0.908559    1.719633   -1.955267
     47          1           0       -1.837632    1.785168   -2.248133
     48          1           0       -0.339573    2.433997   -2.300277
     49         27           0       -0.177297    0.105245   -1.085775
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020751      0.1784729      0.1197919
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2485811656 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13252 LenP2D=   52346.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000002    0.000108   -0.000213 Ang=   0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.19D-05 Max=5.16D-04 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.53D-06 Max=3.77D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.42D-06 Max=3.58D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=9.26D-07 Max=4.56D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.09D-06 Max=7.34D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.03D-07 Max=5.92D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=7.90D-07 Max=4.51D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=6.08D-07 Max=3.29D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.09D-07 Max=3.63D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.75D-07 Max=1.67D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.98D-07 Max=1.68D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.25D-07 Max=1.27D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=2.45D-07 Max=1.20D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.66D-07 Max=8.13D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.17D-07 Max=6.20D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.59D-08 Max=3.35D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.44D-08 Max=2.47D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.30D-08 Max=1.85D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.88D-08 Max=1.69D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.69D-08 Max=1.33D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.23D-08 Max=4.71D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.21D-08 Max=5.56D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=8.01D-09 Max=2.35D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=4.57D-09 Max=1.70D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    23 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -1.80D-06 DF=  0.00D+00 DXR=  1.80D-06 DFR=  0.00D+00 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.54405831     a.u. after    2 cycles
            Convg  =    0.6320D-06                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13252 LenP2D=   52346.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000012590   -0.000036946   -0.000016666
      3        6          -0.000012848    0.000024472    0.000003246
      4        6           0.000001304   -0.000022783    0.000006882
      5        7          -0.000012748   -0.000023390   -0.000024300
      6        6           0.000047496    0.000002511    0.000071790
      7        7          -0.000082887    0.000046165   -0.000036339
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000020973   -0.000007374   -0.000019101
     10        6           0.000005996    0.000023186    0.000010928
     11        6           0.000004547   -0.000038933   -0.000009770
     12        7          -0.000013580    0.000015912   -0.000008169
     13        6          -0.000041850   -0.000000385   -0.000026660
     14        7           0.000091056    0.000002707    0.000041675
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002562   -0.000015451   -0.000011825
     17        6           0.000002865    0.000022678    0.000019293
     18        6          -0.000020581   -0.000033784   -0.000014270
     19        7           0.000019412    0.000031046   -0.000015611
     20        6          -0.000011225    0.000043508   -0.000010175
     21        7           0.000005888   -0.000034559   -0.000013989
     22        1           0.000009117   -0.000000539   -0.000004033
     23        1           0.000002007   -0.000001680   -0.000005598
     24        1           0.000013861    0.000003705    0.000005643
     25        1           0.000004257    0.000005893   -0.000010701
     26        1           0.000003503    0.000004326    0.000013362
     27        1           0.000012744   -0.000001554    0.000006216
     28        1          -0.000002201   -0.000000647    0.000013824
     29        1          -0.000014583    0.000006236   -0.000016410
     30        1           0.000001213    0.000001310   -0.000002002
     31        1           0.000003502    0.000003409   -0.000000463
     32        1           0.000003645   -0.000000658   -0.000002722
     33        1           0.000000769   -0.000001902    0.000006747
     34        1          -0.000001827    0.000000699    0.000008955
     35        1          -0.000019328    0.000001316   -0.000021714
     36        1           0.000000872    0.000002651   -0.000000321
     37        1           0.000007379    0.000001093    0.000010109
     38        1           0.000000247   -0.000007194   -0.000005184
     39        1          -0.000003555   -0.000000611    0.000001326
     40        1          -0.000001908   -0.000000745    0.000000856
     41        1          -0.000005885    0.000006111    0.000007809
     42        1           0.000010342   -0.000004676   -0.000004325
     43        1          -0.000000091   -0.000003620    0.000003402
     44        1          -0.000001189   -0.000010390    0.000005339
     45        1          -0.000000168   -0.000020872    0.000006790
     46        8           0.000040935   -0.000024652   -0.000081786
     47        1          -0.000006040    0.000007177    0.000032984
     48        1          -0.000031452   -0.000001851    0.000007018
     49       27          -0.000008210    0.000017797    0.000054127
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000091056 RMS     0.000021019

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000049511 RMS     0.000010787
 Search for a local minimum.
 Step number  51 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51
 DE= -1.16D-06 DEPred=-1.34D-06 R= 8.65D-01
 TightC=F SS=  1.41D+00  RLast= 1.15D-02 DXNew= 1.1548D+00 3.4520D-02
 Trust test= 8.65D-01 RLast= 1.15D-02 DXMaxT set to 6.87D-01
 ITU=  1  1  1  1  1  1  1  1  0 -1 -1  0  0  1  0  0 -1 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00148   0.00174   0.00201   0.00233   0.00237
     Eigenvalues ---    0.00259   0.00349   0.00487   0.00589   0.00910
     Eigenvalues ---    0.01245   0.01304   0.01460   0.01490   0.01550
     Eigenvalues ---    0.01812   0.01845   0.01858   0.01908   0.01936
     Eigenvalues ---    0.02040   0.02106   0.02159   0.02246   0.02261
     Eigenvalues ---    0.02331   0.03278   0.03430   0.03926   0.03965
     Eigenvalues ---    0.04102   0.04358   0.04450   0.04733   0.04750
     Eigenvalues ---    0.05130   0.05223   0.05304   0.05324   0.05346
     Eigenvalues ---    0.05368   0.05436   0.05493   0.05568   0.05624
     Eigenvalues ---    0.05646   0.06508   0.08949   0.09328   0.09406
     Eigenvalues ---    0.09566   0.09985   0.11500   0.11723   0.12039
     Eigenvalues ---    0.12902   0.13020   0.13325   0.13597   0.15812
     Eigenvalues ---    0.15942   0.15956   0.15988   0.15994   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16007   0.16014   0.16015
     Eigenvalues ---    0.16028   0.16051   0.16073   0.16124   0.16184
     Eigenvalues ---    0.16287   0.16317   0.16409   0.21043   0.22017
     Eigenvalues ---    0.22117   0.22342   0.22804   0.22981   0.23467
     Eigenvalues ---    0.23512   0.23576   0.24219   0.24576   0.25240
     Eigenvalues ---    0.25568   0.27276   0.27903   0.28030   0.30317
     Eigenvalues ---    0.31745   0.32236   0.32301   0.33707   0.33716
     Eigenvalues ---    0.33732   0.33827   0.33965   0.34012   0.34025
     Eigenvalues ---    0.34036   0.34104   0.34183   0.34196   0.34247
     Eigenvalues ---    0.34306   0.34404   0.36014   0.36108   0.36198
     Eigenvalues ---    0.36332   0.36369   0.36398   0.38830   0.39628
     Eigenvalues ---    0.39916   0.42589   0.42818   0.42884   0.45239
     Eigenvalues ---    0.45423   0.45438   0.45573   0.45599   0.45836
     Eigenvalues ---    0.47414   0.49433   0.49687   0.50345   0.50734
     Eigenvalues ---    0.54319   0.54745   0.549411000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    51   50   49   48   47
 RFO step:  Lambda=-1.02724418D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.13461   -0.09988   -0.05164    0.03712   -0.02021
 Iteration  1 RMS(Cart)=  0.00175713 RMS(Int)=  0.00000188
 Iteration  2 RMS(Cart)=  0.00000239 RMS(Int)=  0.00000113
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000113
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00002   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427  -0.00001   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00002   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00001   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824  -0.00001   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92374   0.00000   0.00000   0.00002   0.00001   2.92375
    R2        2.06797  -0.00001   0.00000  -0.00002  -0.00002   2.06795
    R3        2.07349   0.00000  -0.00001  -0.00002  -0.00004   2.07345
    R4        2.07282   0.00001  -0.00001   0.00000  -0.00002   2.07280
    R5        2.84368  -0.00002   0.00001  -0.00004  -0.00004   2.84365
    R6        2.07761   0.00000  -0.00001  -0.00003  -0.00004   2.07757
    R7        2.07734   0.00001  -0.00002   0.00000  -0.00002   2.07732
    R8        2.61142   0.00000  -0.00001  -0.00001  -0.00002   2.61140
    R9        2.65212  -0.00001   0.00000  -0.00003  -0.00003   2.65208
   R10        2.66855   0.00000   0.00001   0.00003   0.00005   2.66859
   R11        2.03551   0.00000   0.00000   0.00000   0.00000   2.03551
   R12        2.58649   0.00000   0.00000  -0.00003  -0.00003   2.58647
   R13        1.91805   0.00000   0.00000   0.00001   0.00000   1.91806
   R14        2.54012   0.00001  -0.00001   0.00003   0.00002   2.54014
   R15        2.03610   0.00000   0.00000  -0.00001   0.00000   2.03610
   R16        3.67629   0.00000  -0.00006  -0.00004  -0.00009   3.67619
   R17        2.92399   0.00001  -0.00001   0.00004   0.00003   2.92402
   R18        2.07331   0.00000  -0.00001  -0.00001  -0.00002   2.07330
   R19        2.06795   0.00000   0.00000   0.00000   0.00001   2.06796
   R20        2.07292   0.00000  -0.00001   0.00000  -0.00001   2.07291
   R21        2.84317   0.00000  -0.00001  -0.00004  -0.00005   2.84312
   R22        2.07758  -0.00001  -0.00001  -0.00002  -0.00003   2.07755
   R23        2.07735   0.00000  -0.00001   0.00002   0.00001   2.07736
   R24        2.61148   0.00002  -0.00001   0.00004   0.00003   2.61151
   R25        2.65287   0.00000   0.00000  -0.00001  -0.00001   2.65286
   R26        2.66726  -0.00001  -0.00001  -0.00007  -0.00009   2.66717
   R27        2.03572   0.00000   0.00000   0.00000   0.00000   2.03572
   R28        2.58709   0.00001   0.00000   0.00003   0.00002   2.58711
   R29        1.91808   0.00000   0.00000   0.00001   0.00001   1.91808
   R30        2.54012  -0.00001   0.00000   0.00001   0.00000   2.54012
   R31        2.03663   0.00000   0.00000  -0.00001  -0.00001   2.03662
   R32        3.66919   0.00001  -0.00006  -0.00005  -0.00011   3.66909
   R33        2.91497   0.00000   0.00000   0.00003   0.00003   2.91500
   R34        2.07303  -0.00001  -0.00001  -0.00003  -0.00003   2.07299
   R35        2.07302   0.00000   0.00000   0.00001   0.00002   2.07303
   R36        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R37        2.84665   0.00000  -0.00002   0.00000  -0.00002   2.84663
   R38        2.07842  -0.00001   0.00000  -0.00002  -0.00002   2.07840
   R39        2.07831   0.00001   0.00000   0.00002   0.00002   2.07833
   R40        2.62317   0.00000  -0.00001  -0.00002  -0.00003   2.62315
   R41        2.65129   0.00000   0.00000   0.00001   0.00000   2.65129
   R42        2.65572  -0.00001  -0.00001  -0.00007  -0.00008   2.65564
   R43        2.03534   0.00000   0.00000   0.00000   0.00000   2.03534
   R44        2.58110   0.00001   0.00000   0.00006   0.00007   2.58117
   R45        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R46        2.54651   0.00000   0.00000  -0.00001  -0.00001   2.54649
   R47        2.03856   0.00000   0.00000   0.00000   0.00000   2.03856
   R48        3.64099   0.00000  -0.00003   0.00002  -0.00001   3.64098
   R49        1.84502  -0.00001  -0.00002   0.00002   0.00000   1.84501
   R50        1.84487   0.00001  -0.00001  -0.00001  -0.00002   1.84486
   R51        3.73048   0.00000  -0.00004   0.00010   0.00006   3.73054
    A1        1.91539   0.00000   0.00001  -0.00003  -0.00002   1.91537
    A2        1.94639   0.00000   0.00001   0.00002   0.00003   1.94641
    A3        1.94443  -0.00001  -0.00003  -0.00011  -0.00014   1.94429
    A4        1.87382   0.00001   0.00002   0.00006   0.00008   1.87390
    A5        1.87753   0.00000   0.00000   0.00004   0.00003   1.87756
    A6        1.90367   0.00001   0.00000   0.00003   0.00003   1.90370
    A7        1.95627  -0.00003   0.00001  -0.00011  -0.00010   1.95617
    A8        1.91174   0.00002  -0.00002   0.00004   0.00002   1.91176
    A9        1.91096   0.00000   0.00000  -0.00003  -0.00003   1.91093
   A10        1.91421   0.00000   0.00002  -0.00005  -0.00003   1.91418
   A11        1.91045   0.00001  -0.00001   0.00007   0.00006   1.91051
   A12        1.85758   0.00000   0.00000   0.00009   0.00009   1.85768
   A13        2.27146   0.00001   0.00000   0.00012   0.00012   2.27158
   A14        2.18637  -0.00002   0.00000  -0.00017  -0.00017   2.18621
   A15        1.82531   0.00001   0.00000   0.00005   0.00005   1.82536
   A16        1.91542   0.00000  -0.00001   0.00001   0.00000   1.91542
   A17        2.22894   0.00000   0.00000   0.00005   0.00005   2.22899
   A18        2.13867   0.00000   0.00001  -0.00007  -0.00006   2.13861
   A19        1.91379  -0.00001   0.00001  -0.00007  -0.00006   1.91373
   A20        2.18606   0.00000  -0.00001  -0.00004  -0.00005   2.18601
   A21        2.18331   0.00002  -0.00001   0.00012   0.00011   2.18342
   A22        1.90736   0.00002  -0.00002   0.00010   0.00008   1.90744
   A23        2.16845   0.00000   0.00001   0.00002   0.00003   2.16848
   A24        2.20738  -0.00002   0.00001  -0.00012  -0.00011   2.20727
   A25        1.86286  -0.00001   0.00002  -0.00009  -0.00007   1.86278
   A26        1.98131   0.00005  -0.00012   0.00015   0.00003   1.98134
   A27        2.42597  -0.00004   0.00019  -0.00010   0.00008   2.42605
   A28        1.94581   0.00000   0.00000   0.00000   0.00000   1.94581
   A29        1.91537  -0.00001   0.00000  -0.00003  -0.00003   1.91535
   A30        1.94537   0.00000   0.00000  -0.00005  -0.00005   1.94532
   A31        1.87395   0.00000   0.00001   0.00005   0.00005   1.87400
   A32        1.90371   0.00000   0.00000   0.00002   0.00002   1.90373
   A33        1.87699   0.00000  -0.00001   0.00000   0.00000   1.87699
   A34        1.95422   0.00002   0.00000   0.00001   0.00001   1.95423
   A35        1.91207  -0.00001   0.00000  -0.00001  -0.00001   1.91207
   A36        1.91126  -0.00001   0.00000  -0.00009  -0.00010   1.91116
   A37        1.91469   0.00000   0.00001   0.00005   0.00006   1.91475
   A38        1.91161   0.00000   0.00000   0.00005   0.00005   1.91166
   A39        1.85748   0.00000   0.00000  -0.00002  -0.00002   1.85746
   A40        2.26934   0.00001  -0.00001   0.00004   0.00003   2.26938
   A41        2.18820   0.00000   0.00001  -0.00003  -0.00002   2.18818
   A42        1.82560  -0.00001  -0.00001   0.00000  -0.00001   1.82559
   A43        1.91447   0.00000   0.00000   0.00002   0.00002   1.91449
   A44        2.22903   0.00000   0.00000   0.00002   0.00002   2.22905
   A45        2.13955  -0.00001   0.00000  -0.00004  -0.00004   2.13952
   A46        1.91397   0.00000   0.00001  -0.00003  -0.00002   1.91395
   A47        2.18610   0.00000   0.00000   0.00001   0.00001   2.18611
   A48        2.18307   0.00000  -0.00001   0.00002   0.00001   2.18308
   A49        1.90580   0.00000  -0.00002   0.00002   0.00001   1.90581
   A50        2.17188  -0.00001   0.00001  -0.00005  -0.00004   2.17184
   A51        2.20550   0.00000   0.00001   0.00003   0.00004   2.20554
   A52        1.86490   0.00000   0.00001  -0.00001   0.00000   1.86490
   A53        1.99447  -0.00004   0.00005  -0.00007  -0.00002   1.99445
   A54        2.41512   0.00004  -0.00005   0.00015   0.00010   2.41522
   A55        1.94644  -0.00001   0.00000  -0.00008  -0.00007   1.94637
   A56        1.94704   0.00000   0.00000   0.00000   0.00000   1.94704
   A57        1.91582   0.00000  -0.00001   0.00004   0.00004   1.91586
   A58        1.89733   0.00000   0.00000  -0.00001  -0.00001   1.89732
   A59        1.87851   0.00000   0.00002   0.00006   0.00008   1.87859
   A60        1.87608   0.00000  -0.00001  -0.00001  -0.00003   1.87605
   A61        1.98298  -0.00001  -0.00002  -0.00004  -0.00006   1.98291
   A62        1.90693   0.00000   0.00001   0.00000   0.00001   1.90694
   A63        1.90790   0.00000   0.00001  -0.00001  -0.00001   1.90789
   A64        1.90311   0.00000  -0.00001   0.00002   0.00001   1.90312
   A65        1.90280   0.00001   0.00000   0.00006   0.00007   1.90287
   A66        1.85584   0.00000   0.00001  -0.00002  -0.00001   1.85583
   A67        2.31645   0.00001  -0.00001   0.00001   0.00000   2.31645
   A68        2.13759  -0.00001   0.00000   0.00002   0.00003   2.13761
   A69        1.82914  -0.00001   0.00001  -0.00004  -0.00003   1.82912
   A70        1.90679   0.00001  -0.00001   0.00006   0.00005   1.90684
   A71        2.24158  -0.00001   0.00000  -0.00003  -0.00003   2.24155
   A72        2.13481   0.00000   0.00001  -0.00003  -0.00002   2.13479
   A73        1.91313   0.00000   0.00000   0.00000  -0.00001   1.91313
   A74        2.18348   0.00000   0.00000  -0.00001  -0.00001   2.18347
   A75        2.18654   0.00000   0.00000   0.00001   0.00001   2.18655
   A76        1.90376   0.00000  -0.00001  -0.00002  -0.00003   1.90374
   A77        2.16959   0.00000   0.00000  -0.00001  -0.00001   2.16958
   A78        2.20974   0.00000   0.00001   0.00003   0.00004   2.20978
   A79        1.87195   0.00000   0.00001   0.00000   0.00001   1.87196
   A80        2.22541  -0.00001   0.00002  -0.00015  -0.00014   2.22527
   A81        2.18569   0.00001  -0.00003   0.00015   0.00013   2.18582
   A82        1.98175  -0.00002   0.00000  -0.00011  -0.00011   1.98164
   A83        2.14065  -0.00001  -0.00002  -0.00008  -0.00010   2.14055
   A84        2.13905   0.00004   0.00014   0.00045   0.00059   2.13964
   A85        2.74060  -0.00001   0.00004  -0.00013  -0.00008   2.74052
   A86        1.66760   0.00002  -0.00004   0.00011   0.00006   1.66766
   A87        1.52362  -0.00002  -0.00004  -0.00010  -0.00014   1.52348
   A88        1.64899  -0.00002   0.00000  -0.00013  -0.00013   1.64886
   A89        1.52282   0.00002   0.00007   0.00032   0.00039   1.52321
   A90        2.92825  -0.00003   0.00000  -0.00041  -0.00040   2.92785
    D1       -3.13742   0.00000  -0.00001  -0.00008  -0.00008  -3.13751
    D2        1.01692   0.00001  -0.00003   0.00004   0.00001   1.01693
    D3       -1.01389   0.00000  -0.00002  -0.00008  -0.00010  -1.01399
    D4        1.07166   0.00000  -0.00004  -0.00014  -0.00018   1.07147
    D5       -1.05718   0.00000  -0.00007  -0.00003  -0.00009  -1.05728
    D6       -3.08800   0.00000  -0.00006  -0.00014  -0.00020  -3.08820
    D7       -1.05994   0.00000  -0.00003  -0.00011  -0.00014  -1.06008
    D8        3.09441   0.00001  -0.00005   0.00000  -0.00005   3.09436
    D9        1.06359   0.00000  -0.00004  -0.00011  -0.00016   1.06344
   D10       -0.06136   0.00000   0.00006   0.00005   0.00012  -0.06125
   D11        3.06905  -0.00001   0.00014   0.00021   0.00035   3.06939
   D12        2.06607   0.00000   0.00007  -0.00001   0.00006   2.06612
   D13       -1.08671  -0.00001   0.00014   0.00015   0.00029  -1.08642
   D14       -2.18519   0.00001   0.00007   0.00011   0.00018  -2.18500
   D15        0.94522   0.00000   0.00014   0.00027   0.00042   0.94564
   D16        3.12662   0.00000   0.00003   0.00005   0.00008   3.12670
   D17        0.00371   0.00000   0.00009   0.00053   0.00063   0.00434
   D18       -0.00553   0.00000  -0.00003  -0.00008  -0.00012  -0.00565
   D19       -3.12845   0.00001   0.00003   0.00040   0.00043  -3.12801
   D20       -3.12494   0.00001  -0.00011   0.00011   0.00000  -3.12494
   D21        0.02389   0.00000  -0.00004  -0.00022  -0.00026   0.02363
   D22        0.00782   0.00001  -0.00005   0.00024   0.00019   0.00800
   D23       -3.12654   0.00000   0.00002  -0.00009  -0.00008  -3.12661
   D24        0.00132  -0.00001   0.00011  -0.00011   0.00000   0.00133
   D25       -3.00104   0.00001  -0.00032   0.00010  -0.00021  -3.00126
   D26        3.12539  -0.00001   0.00005  -0.00056  -0.00051   3.12488
   D27        0.12302   0.00000  -0.00038  -0.00035  -0.00073   0.12230
   D28       -0.00735  -0.00001   0.00013  -0.00032  -0.00020  -0.00754
   D29        3.13228   0.00000   0.00004   0.00015   0.00019   3.13247
   D30        3.12702   0.00000   0.00006   0.00001   0.00007   3.12709
   D31       -0.01654   0.00001  -0.00002   0.00048   0.00046  -0.01608
   D32        0.00367   0.00001  -0.00014   0.00026   0.00012   0.00379
   D33        2.95008   0.00000   0.00040   0.00000   0.00041   2.95049
   D34       -3.13590   0.00000  -0.00006  -0.00022  -0.00028  -3.13618
   D35       -0.18949  -0.00002   0.00048  -0.00048   0.00001  -0.18948
   D36        0.27784  -0.00001  -0.00017  -0.00006  -0.00023   0.27760
   D37        2.29324  -0.00001  -0.00022  -0.00030  -0.00052   2.29272
   D38       -1.05641  -0.00004  -0.00024  -0.00072  -0.00096  -1.05737
   D39       -2.65978   0.00001  -0.00076   0.00023  -0.00053  -2.66031
   D40       -0.64437   0.00002  -0.00080  -0.00002  -0.00082  -0.64519
   D41        2.28916  -0.00002  -0.00082  -0.00044  -0.00125   2.28791
   D42       -1.07220   0.00000   0.00010  -0.00024  -0.00014  -1.07234
   D43        1.05611   0.00000   0.00011  -0.00017  -0.00006   1.05605
   D44        3.08716   0.00000   0.00010  -0.00025  -0.00014   3.08701
   D45        3.13710   0.00000   0.00009  -0.00028  -0.00019   3.13691
   D46       -1.01778   0.00000   0.00010  -0.00021  -0.00011  -1.01789
   D47        1.01327   0.00000   0.00009  -0.00029  -0.00020   1.01307
   D48        1.05971   0.00000   0.00010  -0.00024  -0.00014   1.05957
   D49       -3.09517   0.00000   0.00011  -0.00017  -0.00006  -3.09524
   D50       -1.06413   0.00000   0.00010  -0.00025  -0.00015  -1.06427
   D51        0.05045   0.00000  -0.00002  -0.00149  -0.00151   0.04894
   D52       -3.08082  -0.00001   0.00002  -0.00140  -0.00138  -3.08220
   D53       -2.07635   0.00000  -0.00002  -0.00152  -0.00155  -2.07790
   D54        1.07556   0.00000   0.00002  -0.00144  -0.00142   1.07414
   D55        2.17408   0.00000  -0.00003  -0.00156  -0.00159   2.17250
   D56       -0.95719  -0.00001   0.00002  -0.00148  -0.00146  -0.95865
   D57       -3.12785   0.00001  -0.00009   0.00047   0.00037  -3.12748
   D58       -0.00355   0.00001   0.00006   0.00081   0.00087  -0.00269
   D59        0.00505   0.00001  -0.00013   0.00039   0.00027   0.00531
   D60        3.12935   0.00002   0.00002   0.00073   0.00076   3.13010
   D61        3.12619   0.00000   0.00004  -0.00039  -0.00035   3.12584
   D62       -0.02516   0.00000   0.00003  -0.00003   0.00000  -0.02516
   D63       -0.00724  -0.00001   0.00008  -0.00033  -0.00025  -0.00749
   D64        3.12460   0.00000   0.00006   0.00004   0.00010   3.12470
   D65       -0.00110  -0.00001   0.00014  -0.00032  -0.00019  -0.00128
   D66        3.02568   0.00000   0.00018   0.00014   0.00032   3.02600
   D67       -3.12646  -0.00002  -0.00001  -0.00064  -0.00065  -3.12710
   D68       -0.09968   0.00000   0.00004  -0.00018  -0.00014  -0.09982
   D69        0.00688   0.00000   0.00001   0.00014   0.00014   0.00702
   D70       -3.13547   0.00001   0.00000   0.00044   0.00043  -3.13504
   D71       -3.12498  -0.00001   0.00002  -0.00022  -0.00021  -3.12518
   D72        0.01586   0.00000   0.00001   0.00008   0.00008   0.01594
   D73       -0.00353   0.00001  -0.00009   0.00011   0.00003  -0.00350
   D74       -2.98724   0.00000  -0.00017  -0.00049  -0.00066  -2.98790
   D75        3.13884   0.00000  -0.00008  -0.00020  -0.00027   3.13857
   D76        0.15513  -0.00001  -0.00016  -0.00080  -0.00095   0.15417
   D77       -0.24103  -0.00001  -0.00003  -0.00049  -0.00052  -0.24155
   D78       -2.25985  -0.00003   0.00003  -0.00030  -0.00027  -2.26011
   D79        1.09337   0.00000   0.00001   0.00008   0.00010   1.09347
   D80        2.73474   0.00000   0.00006   0.00014   0.00020   2.73493
   D81        0.71592  -0.00001   0.00011   0.00034   0.00045   0.71637
   D82       -2.21405   0.00002   0.00010   0.00072   0.00082  -2.21323
   D83       -1.05788   0.00000   0.00009   0.00004   0.00013  -1.05775
   D84        3.09600   0.00000   0.00011   0.00004   0.00015   3.09615
   D85        1.07174   0.00000   0.00009   0.00008   0.00016   1.07190
   D86        1.06744   0.00000   0.00009  -0.00003   0.00006   1.06750
   D87       -1.06186   0.00000   0.00010  -0.00002   0.00008  -1.06178
   D88       -3.08613   0.00000   0.00008   0.00001   0.00010  -3.08603
   D89       -3.13814   0.00000   0.00007  -0.00002   0.00005  -3.13809
   D90        1.01574   0.00000   0.00008  -0.00001   0.00007   1.01582
   D91       -1.00852   0.00000   0.00006   0.00003   0.00009  -1.00843
   D92       -0.07915  -0.00001  -0.00118  -0.00320  -0.00438  -0.08353
   D93        3.06523   0.00000  -0.00103  -0.00283  -0.00387   3.06137
   D94        2.05227  -0.00001  -0.00118  -0.00322  -0.00440   2.04787
   D95       -1.08653  -0.00001  -0.00104  -0.00285  -0.00389  -1.09042
   D96       -2.21159  -0.00001  -0.00117  -0.00320  -0.00437  -2.21597
   D97        0.93279   0.00000  -0.00103  -0.00283  -0.00386   0.92893
   D98       -3.13736   0.00001   0.00015   0.00027   0.00041  -3.13695
   D99        0.00333   0.00000   0.00019   0.00048   0.00068   0.00401
   D100       0.00180   0.00000   0.00002  -0.00006  -0.00004   0.00176
   D101      -3.14070   0.00000   0.00007   0.00016   0.00023  -3.14047
   D102       3.13739  -0.00001  -0.00010  -0.00017  -0.00028   3.13711
   D103      -0.01300   0.00000  -0.00012   0.00007  -0.00005  -0.01305
   D104      -0.00208   0.00000   0.00001   0.00011   0.00011  -0.00197
   D105       3.13071   0.00001  -0.00001   0.00035   0.00034   3.13105
   D106      -0.00089   0.00000  -0.00004  -0.00002  -0.00005  -0.00094
   D107      -3.12507   0.00000  -0.00018   0.00040   0.00022  -3.12485
   D108       3.14154   0.00000  -0.00008  -0.00022  -0.00030   3.14124
   D109       0.01736   0.00001  -0.00022   0.00020  -0.00002   0.01734
   D110       0.00161   0.00000  -0.00003  -0.00012  -0.00015   0.00146
   D111       3.12907   0.00001  -0.00001   0.00021   0.00020   3.12927
   D112      -3.13117  -0.00001  -0.00002  -0.00036  -0.00038  -3.13155
   D113      -0.00371   0.00000   0.00000  -0.00002  -0.00003  -0.00374
   D114      -0.00045   0.00000   0.00004   0.00008   0.00013  -0.00032
   D115       3.12424  -0.00001   0.00018  -0.00033  -0.00015   3.12409
   D116      -3.12749  -0.00001   0.00002  -0.00026  -0.00024  -3.12773
   D117      -0.00280  -0.00001   0.00016  -0.00067  -0.00051  -0.00331
   D118      -1.66793   0.00001   0.00007   0.00093   0.00100  -1.66693
   D119       1.11239   0.00001   0.00010   0.00077   0.00088   1.11327
   D120       2.81808   0.00001   0.00044   0.00140   0.00184   2.81992
   D121       1.49402   0.00002  -0.00009   0.00142   0.00132   1.49535
   D122      -2.00884   0.00001  -0.00006   0.00127   0.00120  -2.00764
   D123      -0.30316   0.00002   0.00028   0.00189   0.00217  -0.30099
   D124      -0.32432   0.00001   0.00053   0.00084   0.00137  -0.32295
   D125      -3.07623   0.00002   0.00049   0.00103   0.00152  -3.07471
   D126       1.48788   0.00002   0.00016   0.00042   0.00058   1.48846
   D127       3.05422  -0.00001  -0.00011  -0.00054  -0.00065   3.05357
   D128       0.30231   0.00000  -0.00014  -0.00036  -0.00051   0.30181
   D129      -1.41676  -0.00001  -0.00048  -0.00096  -0.00144  -1.41820
         Item               Value     Threshold  Converged?
 Maximum Force            0.000049     0.000015     NO 
 RMS     Force            0.000011     0.000010     NO 
 Maximum Displacement     0.011556     0.000060     NO 
 RMS     Displacement     0.001757     0.000040     NO 
 Predicted change in Energy=-3.320052D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.604450   -3.738366    2.303093
      3          6           0       -1.689639   -3.149816    1.263319
      4          6           0       -1.508928   -1.835473    0.876703
      5          7           0       -0.796476   -3.879433    0.463625
      6          6           0       -0.108621   -3.025185   -0.355189
      7          7           0       -0.521943   -1.765949   -0.130878
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.988973    4.852686    1.772270
     10          6           0       -0.390354    3.852080    0.821474
     11          6           0       -0.682655    2.513703    0.639560
     12          7           0        0.639841    4.116960   -0.094650
     13          6           0        0.949055    2.974693   -0.783047
     14          7           0        0.156030    1.975289   -0.359831
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345438   -0.344982    1.030019
     17          6           0        4.044144   -0.376686    0.271870
     18          6           0        2.744267   -0.033529    0.617433
     19          7           0        3.957173   -0.817487   -1.057247
     20          6           0        2.661068   -0.741730   -1.481557
     21          7           0        1.896614   -0.265623   -0.479153
     22          1           0       -4.032560   -3.116608    3.822651
     23          1           0       -4.026105   -2.061648    2.406597
     24          1           0       -2.704540   -1.969852    3.606046
     25          1           0       -3.314033   -4.428078    1.824061
     26          1           0       -2.015962   -4.339475    3.010726
     27          1           0       -2.003859   -0.960719    1.264125
     28          1           0       -0.681734   -4.887720    0.483683
     29          1           0        0.643888   -3.336079   -1.060870
     30          1           0       -2.885871    3.795848    2.127848
     31          1           0       -2.453159    4.965256    3.378228
     32          1           0       -1.607833    3.414074    3.317183
     33          1           0       -1.449359    5.674006    1.204693
     34          1           0       -0.192247    5.303714    2.380744
     35          1           0       -1.414640    1.921907    1.163451
     36          1           0        1.083015    5.019546   -0.233104
     37          1           0        1.711591    2.907876   -1.541723
     38          1           0        4.885641    1.320970    2.385520
     39          1           0        4.535025   -0.287049    3.071162
     40          1           0        6.204441    0.274037    2.926853
     41          1           0        5.733234   -1.370228    1.120199
     42          1           0        6.088099    0.216150    0.444228
     43          1           0        2.380353    0.351922    1.555004
     44          1           0        4.740080   -1.136016   -1.618836
     45          1           0        2.328519   -1.012547   -2.471401
     46          8           0       -1.879395    0.361619   -1.105066
     47          1           0       -2.499462   -0.367826   -1.296545
     48          1           0       -2.212266    1.237979   -1.377588
     49         27           0       -0.000752    0.052942   -0.582996
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547184   0.000000
     3  C    2.531511   1.504793   0.000000
     4  C    3.002232   2.618351   1.381892   0.000000
     5  N    3.877655   2.583083   1.403421   2.203632   0.000000
     6  C    4.758543   3.715408   2.265991   2.212200   1.368700
     7  N    4.387938   3.761845   2.285253   1.412158   2.212604
     8  C    6.996091   7.976391   7.505862   6.336012   8.484136
     9  C    7.981163   8.757723   8.049223   6.767855   8.831733
    10  C    7.503222   8.044395   7.135118   5.796768   7.750437
    11  C    6.314952   6.749001   5.786064   4.433317   6.396569
    12  N    8.485974   8.830671   7.750908   6.402515   8.143524
    13  C    8.079892   8.198587   6.975667   5.651031   7.181930
    14  N    6.761169   6.881663   5.683996   4.338550   5.988583
    15  C    9.117457   8.802659   7.808273   7.229851   7.580434
    16  C    9.257261   8.737076   7.577191   7.016224   7.108885
    17  C    8.258474   7.722083   6.445889   5.773256   5.978094
    18  C    7.101997   6.721313   5.457832   4.626434   5.229866
    19  N    8.621475   7.929586   6.535386   5.886826   5.855403
    20  C    7.807039   7.143464   5.679953   4.913911   5.058015
    21  N    6.797179   6.329330   4.920974   3.987542   4.604475
    22  H    1.094311   2.176037   3.469951   4.085172   4.726224
    23  H    1.097222   2.200727   2.819622   2.954304   4.184494
    24  H    1.096881   2.198942   2.812598   2.982760   4.142706
    25  H    2.177171   1.099401   2.141739   3.298105   2.913742
    26  H    2.176459   1.099270   2.138974   3.328838   2.861207
    27  H    2.834633   3.025804   2.211533   1.077148   3.258445
    28  H    4.363309   2.885846   2.154998   3.186679   1.014993
    29  H    5.814754   4.693590   3.298772   3.261997   2.166557
    30  H    6.532387   7.541505   7.100748   5.930693   8.126817
    31  H    7.676076   8.771080   8.420819   7.307470   9.458754
    32  H    6.321730   7.292395   6.878205   5.789946   7.873776
    33  H    8.746604   9.546385   8.827287   7.516875   9.604355
    34  H    8.596737   9.358630   8.657539   7.413756   9.400565
    35  H    5.331217   5.895178   5.080154   3.769486   5.876005
    36  H    9.470946   9.835178   8.755876   7.412229   9.121938
    37  H    8.840736   8.808142   7.492146   6.222531   7.508621
    38  H    9.198966   9.039089   8.030041   7.289044   7.938786
    39  H    8.263728   7.967034   7.085913   6.613821   6.937533
    40  H   10.025155   9.699743   8.763938   8.255253   8.504801
    41  H    9.411991   8.747817   7.634557   7.261174   7.025974
    42  H   10.239844   9.729028   8.514331   7.881054   8.010714
    43  H    6.674103   6.491407   5.376996   4.513458   5.402566
    44  H    9.504254   8.723296   7.328267   6.765135   6.520463
    45  H    8.129117   7.386479   5.887414   5.158779   5.157422
    46  O    5.366864   5.380626   4.239744   2.981924   4.649734
    47  H    5.010038   4.932439   3.866288   2.803239   4.281325
    48  H    6.025656   6.202034   5.147841   3.875902   5.619825
    49  Co   5.668409   5.429804   4.064342   2.823371   4.146344
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344182   0.000000
     8  C    8.088146   6.784880   0.000000
     9  C    8.207433   6.902639   1.547324   0.000000
    10  C    6.982885   5.699696   2.529743   1.504516   0.000000
    11  C    5.656706   4.351417   2.996541   2.616811   1.381949
    12  N    7.185980   5.996639   3.877625   2.584515   1.403833
    13  C    6.107396   5.006282   4.756993   3.716511   2.266785
    14  N    5.007475   3.809059   4.382111   3.759827   2.283936
    15  C    6.868324   6.619385   8.270359   7.745147   6.849717
    16  C    6.232900   6.147600   8.840767   8.227481   7.110423
    17  C    4.965200   4.789719   8.000829   7.411464   6.152178
    18  C    4.246760   3.772185   6.729168   6.256663   4.996543
    19  N    4.679477   4.671212   8.684523   8.038743   6.650972
    20  C    3.762187   3.606233   8.009528   7.430187   5.976472
    21  N    3.413432   2.867349   6.758217   6.292265   4.886443
    22  H    5.732364   5.457023   7.672198   8.773661   8.416372
    23  H    4.889023   4.336516   6.581953   7.578559   7.120638
    24  H    4.852206   4.332425   6.278982   7.270002   6.855960
    25  H    4.122124   4.324868   8.773082   9.567715   8.838218
    26  H    4.085913   4.327216   8.553666   9.331897   8.633481
    27  H    3.236684   2.188721   5.365292   5.923165   5.095328
    28  H    2.121603   3.185698   9.461381   9.830074   8.751177
    29  H    1.077456   2.165492   8.849044   8.817528   7.502167
    30  H    7.772071   6.451634   1.097141   2.200355   2.817335
    31  H    9.125920   7.832786   1.094316   2.176147   3.468619
    32  H    7.562937   6.316718   1.096939   2.199852   2.811168
    33  H    8.939057   7.615562   2.177511   1.099394   2.141907
    34  H    8.767148   7.509799   2.176767   1.099290   2.139582
    35  H    5.337197   4.009050   2.826694   3.023461   2.211714
    36  H    8.133425   6.973471   4.365272   2.888339   2.155442
    37  H    6.318406   5.368780   5.814558   4.696581   3.300666
    38  H    7.165417   6.715898   7.515672   6.881873   6.057134
    39  H    6.387544   6.165478   7.978577   7.656275   6.815631
    40  H    7.842921   7.665214   9.143392   8.604783   7.792710
    41  H    6.248434   6.391324   9.702432   9.183568   8.053574
    42  H    7.038797   6.924746   9.337800   8.564234   7.438592
    43  H    4.609630   3.968740   5.981530   5.626405   4.523935
    44  H    5.354967   5.504518   9.657809   8.954675   7.560262
    45  H    3.803777   3.764412   8.552558   7.963382   6.473012
    46  O    3.894663   2.705229   5.413854   5.407550   4.255833
    47  H    3.696462   2.687771   6.093113   6.241230   5.171262
    48  H    4.862632   3.665387   5.048139   4.948147   3.871532
    49  Co   3.088430   1.945358   5.677522   5.437039   4.069124
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204199   0.000000
    13  C    2.213324   1.369042   0.000000
    14  N    1.411406   2.211594   1.344176   0.000000
    15  C    6.567838   6.493539   5.993369   6.033270   0.000000
    16  C    6.682996   6.581522   5.799623   5.851947   1.542550
    17  C    5.552672   5.649466   4.682325   4.587838   2.551491
    18  C    4.269974   4.707678   3.772736   3.418972   3.092802
    19  N    5.958522   6.023292   4.848153   4.768089   3.874806
    20  C    5.126155   5.442034   4.150988   3.862081   4.792522
    21  N    3.953328   4.575407   3.389671   2.839993   4.458843
    22  H    7.283840   9.460501   9.117724   7.808000   9.959445
    23  H    5.935901   8.136491   7.764714   6.437410   9.544372
    24  H    5.743721   7.869518   7.553902   6.282928   8.326666
    25  H    7.517681   9.608967   8.931515   7.603541   9.771300
    26  H    7.373343   9.391908   8.756775   7.480271   8.609368
    27  H    3.769253   5.883727   5.328985   3.990301   7.429013
    28  H    7.403065   9.119500   8.129061   6.965218   8.088185
    29  H    6.234672   7.515410   6.324252   5.379600   6.804309
    30  H    2.951789   4.180102   4.884083   4.330837   8.847134
    31  H    4.079840   4.727276   5.731807   5.451684   9.045658
    32  H    2.972589   4.145684   4.852074   4.324552   7.570510
    33  H    3.300716   2.911605   4.121868   4.324988   8.670872
    34  H    3.325113   2.868507   4.091025   4.325559   7.389833
    35  H    1.077259   3.259136   3.237942   2.188663   6.958585
    36  H    3.187222   1.015005   2.121746   3.184786   6.838029
    37  H    3.262787   2.168998   1.077735   2.164799   5.922993
    38  H    5.956249   5.656466   5.317079   5.507658   1.096980
    39  H    6.401646   6.677582   6.192985   6.005454   1.097003
    40  H    7.594728   7.406909   6.976818   7.090827   1.094346
    41  H    7.515289   7.584704   6.737140   6.669946   2.169867
    42  H    7.152623   6.722367   5.960330   6.239433   2.170540
    43  H    3.859191   4.463882   3.793946   3.354031   2.980229
    44  H    6.915697   6.835851   5.654056   5.681446   4.321805
    45  H    5.583877   5.900205   4.544397   4.255067   5.843459
    46  O    3.017843   4.633581   3.864192   2.702270   7.939634
    47  H    3.918227   5.604738   4.829947   3.663231   8.604625
    48  H    2.834796   4.250762   3.655627   2.681097   8.413993
    49  Co   2.831074   4.143076   3.078764   1.941598   6.040534
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506373   0.000000
    18  C    2.652040   1.388110   0.000000
    19  N    2.550924   1.403004   2.211398   0.000000
    20  C    3.697467   2.262888   2.216805   1.365894   0.000000
    21  N    3.765405   2.277774   1.405305   2.210124   1.347546
    22  H   10.169933   9.238417   8.105812   9.640290   8.864497
    23  H    9.626408   8.516166   7.290564   8.790841   7.847178
    24  H    8.606873   7.694130   6.509275   8.212957   7.495447
    25  H    9.606696   8.542005   7.580964   8.614450   7.760033
    26  H    8.606357   7.741441   6.850460   8.039350   7.416129
    27  H    7.378759   6.156622   4.880839   6.398686   5.417403
    28  H    7.567149   6.536682   5.942941   6.360875   5.676771
    29  H    5.951726   4.700632   4.258536   4.161872   3.313101
    30  H    9.279339   8.299385   6.974521   8.846182   8.024085
    31  H    9.722696   8.966646   7.721599   9.705973   9.074277
    32  H    8.228584   7.455779   6.173767   8.246881   7.649975
    33  H    9.078986   8.225546   7.106852   8.745653   8.079184
    34  H    8.024848   7.393328   6.341810   8.155156   7.720503
    35  H    7.131286   5.989722   4.627999   6.425897   5.540977
    36  H    6.967201   6.175970   5.386719   6.558273   6.102556
    37  H    5.513600   4.417949   3.792129   4.376721   3.771571
    38  H    2.196404   2.838603   3.089705   4.157847   4.915052
    39  H    2.196905   2.843419   3.048257   4.202265   4.944259
    40  H    2.172338   3.484143   4.171429   4.702625   5.746420
    41  H    1.099840   2.135372   3.312621   2.863771   4.074598
    42  H    1.099802   2.135161   3.357610   2.804224   4.046075
    43  H    3.090794   2.223848   1.077055   3.267680   3.239688
    44  H    2.829951   2.153063   3.193688   1.014784   2.120519
    45  H    4.669838   3.297458   3.266836   2.165733   1.078760
    46  O    7.566774   6.126121   4.949888   5.954671   4.687742
    47  H    8.182657   6.728951   5.592117   6.476697   5.177365
    48  H    8.088338   6.668622   5.492182   6.510725   5.261125
    49  Co   5.598384   4.156508   2.997272   4.080163   2.919623
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.860581   0.000000
    23  H    6.828753   1.765840   0.000000
    24  H    6.384659   1.767937   1.787075   0.000000
    25  H    7.055613   2.496116   2.538973   3.096744   0.000000
    26  H    6.639561   2.494253   3.097442   2.538436   1.760970
    27  H    4.328494   3.912741   2.570364   2.644598   3.748688
    28  H    5.379471   5.051097   4.782165   4.728091   2.989462
    29  H    3.366811   6.765066   5.954523   5.904122   5.018011
    30  H    6.794422   7.208973   5.973952   5.954935   8.240666
    31  H    7.820615   8.246729   7.266059   6.943401   9.559878
    32  H    6.342987   6.984597   6.054812   5.502079   8.163326
    33  H    7.022113   9.528983   8.241635   8.109904  10.291391
    34  H    6.599990   9.366371   8.303475   7.792159  10.235390
    35  H    4.295095   6.269886   4.922791   4.772410   6.660812
    36  H    5.353083  10.431455   9.122196   8.828156  10.621844
    37  H    3.351774   9.902837   8.556083   8.354278   9.507977
    38  H    4.433724  10.064380   9.532144   8.362418  10.030027
    39  H    4.423393   9.053985   8.768341   7.451794   8.961646
    40  H    5.518104  10.821049  10.506673   9.212290  10.673677
    41  H    4.300899  10.282209   9.868008   8.816747   9.575955
    42  H    4.318944  11.178047  10.551606   9.596156  10.576998
    43  H    2.180174   7.635337   6.898786   5.954289   7.439546
    44  H    3.184613  10.511505   9.690558   9.133293   9.357348
    45  H    2.171057   9.192686   8.079401   7.948803   7.871165
    46  O    3.878588   6.404419   4.776229   5.320827   5.794754
    47  H    4.472591   6.009355   4.348900   5.161776   5.185302
    48  H    4.466643   7.022704   5.338315   5.947194   6.600655
    49  Co   1.926724   6.761009   5.441748   5.380542   6.070527
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803519   0.000000
    28  H    2.909756   4.216449   0.000000
    29  H    4.965833   4.249529   2.559396   0.000000
    30  H    8.229198   4.914153   9.108559   8.572719   0.000000
    31  H    9.322243   6.307811  10.421011   9.910069   1.765844
    32  H    7.770329   4.848784   8.820781   8.354769   1.787079
    33  H   10.190810   6.658122  10.614102   9.523450   2.538358
    34  H    9.834323   6.616033  10.378042   9.337551   3.097293
    35  H    6.555831   2.943951   6.882605   6.068901   2.570260
    36  H   10.378698   6.894495  10.088709   8.408002   4.777404
    37  H    9.335070   6.053377   8.402475   6.352809   5.949025
    38  H    8.947828   7.343625   8.553390   7.180402   8.160135
    39  H    7.703326   6.817346   7.421307   6.442920   8.522299
    40  H    9.426905   8.465546   8.946073   7.736577   9.781377
    41  H    8.511201   7.749259   7.343685   5.875634  10.099142
    42  H    9.644502   8.218091   8.478306   6.672562   9.807189
    43  H    6.592111   4.585734   6.162626   4.843497   6.318377
    44  H    8.794265   7.336409   6.920400   4.682990   9.824259
    45  H    7.745752   5.720693   5.728098   3.197871   8.453615
    46  O    6.249694   2.716088   5.613740   4.476816   4.822723
    47  H    5.878805   2.674729   5.186790   4.329748   5.404809
    48  H    7.099565   3.443305   6.582632   5.401845   4.391414
    49  Co   6.022394   2.907198   5.100165   3.482727   5.448112
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767616   0.000000
    33  H    2.496837   3.097583   0.000000
    34  H    2.494243   2.539988   1.760836   0.000000
    35  H    3.904578   2.627251   3.752486   3.796401   0.000000
    36  H    5.054621   4.735266   2.984711   2.922199   4.217110
    37  H    6.766378   5.906249   5.018554   4.974976   4.250108
    38  H    8.253743   6.885803   7.776600   6.453466   6.445783
    39  H    8.747326   7.175900   8.650476   7.353938   6.627017
    40  H    9.857247   8.428750   9.523978   8.155581   7.992212
    41  H   10.595003   9.033690  10.060717   9.013424   7.869697
    42  H   10.203698   8.815212   9.337011   8.311206   7.727741
    43  H    6.926026   5.328009   6.566125   5.640954   4.125547
    44  H   10.674215   9.239243   9.625896   9.044038   7.414351
    45  H    9.634144   8.282364   8.514460   8.354204   5.986185
    46  O    6.451558   5.380290   5.808732   6.278665   2.792251
    47  H    7.092067   6.031936   6.622888   7.142273   3.531472
    48  H    6.047182   5.209760   5.189271   5.893703   2.749699
    49  Co   6.770260   5.393636   6.073768   6.032498   2.922702
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562565   0.000000
    38  H    5.915794   5.293024   0.000000
    39  H    7.141043   6.281562   1.782908   0.000000
    40  H    7.663823   6.862287   1.768712   1.767086   0.000000
    41  H    8.017804   6.446830   3.092248   2.532832   2.487899
    42  H    6.970097   5.508467   2.536759   3.092900   2.486023
    43  H    5.164023   4.070609   2.811632   2.711020   4.063457
    44  H    7.292827   5.052797   4.700302   4.770626   4.979547
    45  H    6.553427   4.076103   5.964382   6.009577   6.768989
    46  O    5.588602   4.423717   7.672695   7.681564   9.033960
    47  H    6.556587   5.340722   8.423145   8.280543   9.695721
    48  H    5.144801   4.267570   8.034186   8.224537   9.502544
    49  Co   5.095501   3.464379   5.856348   5.834529   7.132485
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760529   0.000000
    43  H    3.794294   3.872936   0.000000
    44  H    2.922931   2.811003   4.225581   0.000000
    45  H    4.961816   4.913759   4.251635   2.560809   0.000000
    46  O    8.118079   8.118031   5.022103   6.806197   4.632681
    47  H    8.638446   8.781658   5.697541   7.287315   5.010524
    48  H    8.727695   8.559159   5.520629   7.350454   5.184594
    49  Co   6.148567   6.177049   3.214046   4.996206   3.182270
                   46         47         48         49
    46  O    0.000000
    47  H    0.976339   0.000000
    48  H    0.976257   1.633297   0.000000
    49  Co   1.974117   2.632442   2.631821   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.614344    1.952879    1.919165
      2          6           0       -5.019116    0.582910    1.324924
      3          6           0       -3.932467   -0.004099    0.465263
      4          6           0       -2.707374    0.518634    0.097130
      5          7           0       -3.973155   -1.269500   -0.140293
      6          6           0       -2.811160   -1.487227   -0.830004
      7          7           0       -2.014498   -0.411398   -0.708570
      8          6           0        1.845459    4.628974    1.685169
      9          6           0        3.046495    3.975686    0.960641
     10          6           0        2.632454    2.773691    0.156063
     11          6           0        1.377584    2.234550   -0.054683
     12          7           0        3.502903    1.932614   -0.555032
     13          6           0        2.788082    0.930200   -1.153759
     14          7           0        1.483654    1.087223   -0.869826
     15          6           0        2.616094   -3.521889    2.854957
     16          6           0        2.291062   -4.198769    1.507497
     17          6           0        1.616785   -3.283176    0.519469
     18          6           0        1.154051   -1.977553    0.609320
     19          7           0        1.323878   -3.677596   -0.794708
     20          6           0        0.711294   -2.651207   -1.455718
     21          7           0        0.594149   -1.598524   -0.622642
     22          1           0       -5.427970    2.341878    2.539010
     23          1           0       -4.420571    2.691833    1.131576
     24          1           0       -3.725350    1.866057    2.555796
     25          1           0       -5.938705    0.696115    0.733128
     26          1           0       -5.257914   -0.114444    2.140441
     27          1           0       -2.289463    1.473175    0.369985
     28          1           0       -4.748288   -1.922169   -0.081966
     29          1           0       -2.590475   -2.389073   -1.376707
     30          1           0        1.092481    4.987251    0.972161
     31          1           0        2.187477    5.494096    2.261462
     32          1           0        1.371749    3.930937    2.386325
     33          1           0        3.525836    4.714839    0.302955
     34          1           0        3.804309    3.679760    1.699955
     35          1           0        0.435805    2.585993    0.332650
     36          1           0        4.508427    2.053041   -0.623243
     37          1           0        3.221599    0.147665   -1.754772
     38          1           0        3.296819   -2.671652    2.724279
     39          1           0        1.707329   -3.170780    3.359222
     40          1           0        3.105548   -4.239152    3.520960
     41          1           0        1.645905   -5.071406    1.686174
     42          1           0        3.218903   -4.586214    1.061893
     43          1           0        1.188224   -1.311895    1.455357
     44          1           0        1.541887   -4.584664   -1.194067
     45          1           0        0.393321   -2.695103   -2.485616
     46          8           0       -0.908666    1.719195   -1.955958
     47          1           0       -1.838024    1.784845   -2.247884
     48          1           0       -0.340215    2.434012   -2.300891
     49         27           0       -0.177305    0.105190   -1.085764
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020831      0.1784643      0.1197960
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2487347899 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13252 LenP2D=   52346.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000016   -0.000002   -0.000008 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.72D-05 Max=3.28D-04 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.26D-06 Max=3.69D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.20D-06 Max=3.56D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.83D-07 Max=3.59D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.00D-06 Max=5.68D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=7.33D-07 Max=4.25D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=6.85D-07 Max=4.27D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=7.05D-07 Max=4.61D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=5.98D-07 Max=2.47D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.73D-07 Max=9.76D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.54D-07 Max=8.37D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.71D-07 Max=1.05D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.95D-07 Max=1.06D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.14D-07 Max=6.23D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=7.33D-08 Max=3.56D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.61D-08 Max=2.50D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.50D-08 Max=1.23D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.88D-08 Max=1.37D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.67D-08 Max=1.58D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.91D-08 Max=1.18D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=7.58D-09 Max=3.87D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=6.36D-09 Max=2.69D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.57D-09 Max=2.12D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=2.77D-09 Max=1.21D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    23 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -6.38D-07 DF=  0.00D+00 DXR=  6.38D-07 DFR=  0.00D+00 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.54405892     a.u. after    2 cycles
            Convg  =    0.3304D-06                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13252 LenP2D=   52346.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000377    0.000002706   -0.000011168
      3        6          -0.000035215   -0.000003144    0.000000345
      4        6           0.000028391   -0.000001881    0.000018280
      5        7           0.000008502    0.000003755   -0.000011724
      6        6           0.000055457    0.000006854    0.000014172
      7        7          -0.000088484   -0.000007113   -0.000005747
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003978   -0.000001021   -0.000005949
     10        6          -0.000002984    0.000016269   -0.000005015
     11        6          -0.000017278   -0.000025044    0.000005178
     12        7           0.000012509   -0.000007952    0.000014355
     13        6          -0.000028914    0.000003772   -0.000017920
     14        7           0.000071569    0.000022566   -0.000003383
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000007448    0.000008475   -0.000009062
     17        6           0.000004822   -0.000002524    0.000002793
     18        6          -0.000019291   -0.000007572    0.000015227
     19        7          -0.000001145    0.000033626   -0.000021725
     20        6           0.000010650    0.000005789    0.000001640
     21        7          -0.000000962   -0.000020900   -0.000028635
     22        1           0.000002326    0.000002674    0.000001168
     23        1          -0.000006305    0.000001663   -0.000011003
     24        1           0.000008244    0.000013418    0.000013439
     25        1          -0.000002610   -0.000006276   -0.000011823
     26        1           0.000006537   -0.000002508    0.000012150
     27        1          -0.000004504   -0.000004481    0.000000504
     28        1           0.000001753    0.000002951    0.000004935
     29        1          -0.000006443    0.000000313   -0.000012179
     30        1          -0.000000981   -0.000001005   -0.000003662
     31        1           0.000001732   -0.000000511   -0.000001859
     32        1           0.000001956   -0.000002781    0.000002701
     33        1          -0.000003870    0.000003512    0.000000221
     34        1           0.000004254   -0.000003522    0.000000629
     35        1          -0.000006475    0.000001108   -0.000003983
     36        1           0.000000007   -0.000000520   -0.000000760
     37        1          -0.000000044   -0.000000353   -0.000001068
     38        1          -0.000001798    0.000001998   -0.000001334
     39        1           0.000001798   -0.000000464    0.000002426
     40        1          -0.000003153   -0.000002332    0.000000335
     41        1          -0.000002192   -0.000003696    0.000007270
     42        1          -0.000000790   -0.000008350   -0.000000626
     43        1           0.000000180   -0.000005046    0.000006708
     44        1          -0.000001809   -0.000001737    0.000000930
     45        1          -0.000000702   -0.000014010    0.000005018
     46        8           0.000031871   -0.000017006   -0.000058272
     47        1          -0.000000160    0.000000055    0.000029320
     48        1          -0.000016909    0.000010666    0.000003345
     49       27          -0.000000533    0.000013703    0.000039497
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000088484 RMS     0.000015662

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000052984 RMS     0.000008057
 Search for a local minimum.
 Step number  52 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52
 DE= -6.13D-07 DEPred=-3.32D-07 R= 1.85D+00
 Trust test= 1.85D+00 RLast= 1.23D-02 DXMaxT set to 6.87D-01
 ITU=  0  1  1  1  1  1  1  1  1  0 -1 -1  0  0  1  0  0 -1 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00148   0.00172   0.00194   0.00233   0.00237
     Eigenvalues ---    0.00260   0.00348   0.00383   0.00553   0.00891
     Eigenvalues ---    0.01148   0.01288   0.01460   0.01469   0.01518
     Eigenvalues ---    0.01774   0.01830   0.01859   0.01906   0.01939
     Eigenvalues ---    0.02033   0.02128   0.02161   0.02232   0.02255
     Eigenvalues ---    0.02374   0.03258   0.03474   0.03960   0.03997
     Eigenvalues ---    0.04131   0.04405   0.04466   0.04719   0.04765
     Eigenvalues ---    0.05092   0.05228   0.05310   0.05343   0.05348
     Eigenvalues ---    0.05353   0.05420   0.05466   0.05569   0.05627
     Eigenvalues ---    0.05684   0.06495   0.08949   0.09313   0.09417
     Eigenvalues ---    0.09563   0.09926   0.11412   0.11749   0.12034
     Eigenvalues ---    0.12901   0.13006   0.13331   0.13444   0.15852
     Eigenvalues ---    0.15937   0.15955   0.15987   0.15991   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16005   0.16013   0.16018
     Eigenvalues ---    0.16037   0.16050   0.16070   0.16114   0.16178
     Eigenvalues ---    0.16290   0.16365   0.16476   0.20680   0.21779
     Eigenvalues ---    0.22141   0.22574   0.22803   0.22923   0.23472
     Eigenvalues ---    0.23509   0.23631   0.24303   0.24716   0.25229
     Eigenvalues ---    0.25946   0.27440   0.27891   0.28031   0.30580
     Eigenvalues ---    0.31811   0.32258   0.32287   0.33715   0.33731
     Eigenvalues ---    0.33762   0.33845   0.33969   0.34016   0.34029
     Eigenvalues ---    0.34054   0.34100   0.34172   0.34198   0.34248
     Eigenvalues ---    0.34335   0.34469   0.36015   0.36115   0.36198
     Eigenvalues ---    0.36332   0.36368   0.36416   0.39022   0.39658
     Eigenvalues ---    0.40153   0.42801   0.42860   0.42945   0.45250
     Eigenvalues ---    0.45423   0.45442   0.45572   0.45603   0.45816
     Eigenvalues ---    0.47502   0.49468   0.49689   0.50338   0.50738
     Eigenvalues ---    0.54317   0.54747   0.549721000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51   50   49   48
 RFO step:  Lambda=-6.40046445D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.70236   -0.52964   -0.10780   -0.17926    0.11433
 Iteration  1 RMS(Cart)=  0.00164488 RMS(Int)=  0.00000136
 Iteration  2 RMS(Cart)=  0.00000198 RMS(Int)=  0.00000072
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000072
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00000   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00001   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92375   0.00001   0.00000   0.00006   0.00006   2.92381
    R2        2.06795   0.00000  -0.00002   0.00000  -0.00002   2.06793
    R3        2.07345   0.00001  -0.00007   0.00006  -0.00001   2.07344
    R4        2.07280   0.00002  -0.00005   0.00008   0.00003   2.07284
    R5        2.84365  -0.00001   0.00000  -0.00001  -0.00001   2.84364
    R6        2.07757   0.00001  -0.00007   0.00006   0.00000   2.07756
    R7        2.07732   0.00001  -0.00006   0.00006   0.00001   2.07733
    R8        2.61140   0.00000  -0.00005   0.00002  -0.00003   2.61136
    R9        2.65208   0.00002  -0.00002   0.00006   0.00004   2.65212
   R10        2.66859   0.00000   0.00010  -0.00003   0.00007   2.66867
   R11        2.03551   0.00000   0.00000   0.00000   0.00000   2.03551
   R12        2.58647   0.00000  -0.00006   0.00002  -0.00005   2.58642
   R13        1.91806   0.00000   0.00000  -0.00001  -0.00001   1.91805
   R14        2.54014   0.00000   0.00001  -0.00001   0.00000   2.54014
   R15        2.03610   0.00000   0.00000   0.00001   0.00001   2.03610
   R16        3.67619   0.00001  -0.00018   0.00015  -0.00003   3.67616
   R17        2.92402   0.00001   0.00002   0.00002   0.00004   2.92406
   R18        2.07330   0.00000  -0.00004   0.00002  -0.00002   2.07328
   R19        2.06796   0.00000   0.00001  -0.00001  -0.00001   2.06795
   R20        2.07291   0.00000  -0.00003   0.00002  -0.00001   2.07290
   R21        2.84312   0.00000  -0.00005   0.00002  -0.00003   2.84309
   R22        2.07755   0.00000  -0.00005   0.00003  -0.00002   2.07753
   R23        2.07736   0.00000  -0.00002   0.00001  -0.00001   2.07735
   R24        2.61151   0.00001   0.00000   0.00004   0.00004   2.61154
   R25        2.65286   0.00001  -0.00001   0.00000  -0.00001   2.65285
   R26        2.66717   0.00001  -0.00007   0.00002  -0.00005   2.66712
   R27        2.03572   0.00000   0.00000   0.00001   0.00001   2.03573
   R28        2.58711   0.00000   0.00000   0.00002   0.00001   2.58713
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54012  -0.00001   0.00001  -0.00002  -0.00002   2.54011
   R31        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R32        3.66909   0.00001  -0.00016   0.00018   0.00002   3.66911
   R33        2.91500   0.00000   0.00001   0.00002   0.00004   2.91503
   R34        2.07299   0.00000  -0.00003   0.00001  -0.00001   2.07298
   R35        2.07303   0.00000   0.00001   0.00000   0.00001   2.07305
   R36        2.06801   0.00000   0.00000  -0.00001  -0.00001   2.06800
   R37        2.84663   0.00000  -0.00005   0.00004  -0.00001   2.84662
   R38        2.07840   0.00000  -0.00003   0.00002  -0.00001   2.07839
   R39        2.07833   0.00000   0.00003  -0.00003   0.00000   2.07832
   R40        2.62315   0.00001  -0.00004   0.00005   0.00001   2.62316
   R41        2.65129   0.00001   0.00000   0.00001   0.00001   2.65131
   R42        2.65564   0.00000  -0.00009   0.00003  -0.00007   2.65558
   R43        2.03534   0.00000   0.00000   0.00001   0.00001   2.03535
   R44        2.58117  -0.00001   0.00006  -0.00003   0.00004   2.58120
   R45        1.91766   0.00000   0.00000  -0.00001   0.00000   1.91766
   R46        2.54649   0.00000   0.00000   0.00000   0.00000   2.54649
   R47        2.03856   0.00000   0.00000   0.00000   0.00000   2.03856
   R48        3.64098   0.00000   0.00000   0.00003   0.00003   3.64101
   R49        1.84501  -0.00001  -0.00003   0.00000  -0.00003   1.84499
   R50        1.84486   0.00001  -0.00003   0.00004   0.00002   1.84488
   R51        3.73054  -0.00001   0.00014  -0.00026  -0.00012   3.73041
    A1        1.91537   0.00000   0.00001   0.00000   0.00001   1.91538
    A2        1.94641  -0.00001   0.00003  -0.00007  -0.00004   1.94638
    A3        1.94429   0.00001  -0.00016   0.00010  -0.00006   1.94423
    A4        1.87390   0.00000   0.00009  -0.00004   0.00005   1.87395
    A5        1.87756  -0.00001   0.00002  -0.00002   0.00001   1.87757
    A6        1.90370   0.00000   0.00001   0.00002   0.00003   1.90373
    A7        1.95617   0.00000  -0.00002   0.00000  -0.00002   1.95615
    A8        1.91176   0.00001   0.00002   0.00004   0.00006   1.91182
    A9        1.91093  -0.00001  -0.00007  -0.00001  -0.00009   1.91084
   A10        1.91418   0.00000   0.00003  -0.00007  -0.00004   1.91414
   A11        1.91051   0.00000  -0.00002   0.00002   0.00000   1.91052
   A12        1.85768   0.00000   0.00007   0.00003   0.00009   1.85777
   A13        2.27158   0.00000   0.00016   0.00000   0.00015   2.27173
   A14        2.18621   0.00001  -0.00020   0.00004  -0.00016   2.18605
   A15        1.82536  -0.00001   0.00004  -0.00004   0.00000   1.82537
   A16        1.91542   0.00000  -0.00003  -0.00001  -0.00003   1.91539
   A17        2.22899   0.00000   0.00006  -0.00003   0.00004   2.22903
   A18        2.13861   0.00001  -0.00004   0.00004  -0.00001   2.13860
   A19        1.91373   0.00001  -0.00001   0.00004   0.00003   1.91376
   A20        2.18601  -0.00001  -0.00006  -0.00002  -0.00008   2.18593
   A21        2.18342   0.00000   0.00007  -0.00001   0.00005   2.18348
   A22        1.90744  -0.00001   0.00004  -0.00006  -0.00002   1.90742
   A23        2.16848   0.00001   0.00006   0.00004   0.00010   2.16858
   A24        2.20727   0.00000  -0.00010   0.00001  -0.00008   2.20718
   A25        1.86278   0.00001  -0.00004   0.00006   0.00002   1.86281
   A26        1.98134   0.00004   0.00004   0.00020   0.00025   1.98159
   A27        2.42605  -0.00005  -0.00004  -0.00030  -0.00033   2.42572
   A28        1.94581   0.00000   0.00000   0.00000  -0.00001   1.94580
   A29        1.91535   0.00000   0.00000  -0.00003  -0.00003   1.91531
   A30        1.94532   0.00000  -0.00004   0.00000  -0.00004   1.94528
   A31        1.87400   0.00000   0.00007  -0.00003   0.00004   1.87404
   A32        1.90373   0.00000   0.00000   0.00001   0.00001   1.90375
   A33        1.87699   0.00000  -0.00002   0.00005   0.00003   1.87702
   A34        1.95423   0.00001   0.00001   0.00004   0.00005   1.95428
   A35        1.91207   0.00000  -0.00002   0.00000  -0.00002   1.91205
   A36        1.91116   0.00000  -0.00008  -0.00002  -0.00010   1.91106
   A37        1.91475   0.00000   0.00005   0.00006   0.00011   1.91486
   A38        1.91166  -0.00001   0.00005  -0.00011  -0.00006   1.91160
   A39        1.85746   0.00000  -0.00002   0.00003   0.00000   1.85746
   A40        2.26938   0.00000   0.00005   0.00001   0.00006   2.26944
   A41        2.18818   0.00000  -0.00003  -0.00002  -0.00005   2.18813
   A42        1.82559   0.00000  -0.00002   0.00001  -0.00001   1.82558
   A43        1.91449  -0.00001   0.00002  -0.00004  -0.00002   1.91447
   A44        2.22905   0.00000   0.00003   0.00001   0.00004   2.22909
   A45        2.13952   0.00000  -0.00004   0.00002  -0.00001   2.13950
   A46        1.91395   0.00001   0.00002   0.00001   0.00002   1.91398
   A47        2.18611   0.00000   0.00000   0.00000   0.00000   2.18611
   A48        2.18308   0.00000  -0.00001   0.00000  -0.00002   2.18306
   A49        1.90581   0.00000  -0.00003  -0.00001  -0.00004   1.90577
   A50        2.17184   0.00000  -0.00003   0.00001  -0.00002   2.17182
   A51        2.20554   0.00000   0.00006   0.00000   0.00007   2.20560
   A52        1.86490   0.00001   0.00002   0.00004   0.00005   1.86495
   A53        1.99445  -0.00004  -0.00007  -0.00015  -0.00023   1.99422
   A54        2.41522   0.00004   0.00010   0.00017   0.00027   2.41549
   A55        1.94637   0.00000  -0.00003  -0.00002  -0.00004   1.94632
   A56        1.94704   0.00000  -0.00002   0.00004   0.00001   1.94705
   A57        1.91586   0.00000   0.00001   0.00000   0.00002   1.91587
   A58        1.89732   0.00000  -0.00003   0.00002  -0.00001   1.89731
   A59        1.87859   0.00000   0.00006   0.00002   0.00008   1.87867
   A60        1.87605   0.00000   0.00001  -0.00006  -0.00005   1.87600
   A61        1.98291   0.00000  -0.00006   0.00002  -0.00004   1.98288
   A62        1.90694   0.00000   0.00005  -0.00009  -0.00004   1.90690
   A63        1.90789   0.00000  -0.00002   0.00006   0.00003   1.90792
   A64        1.90312   0.00000   0.00001  -0.00002  -0.00001   1.90311
   A65        1.90287   0.00000   0.00003   0.00004   0.00007   1.90293
   A66        1.85583   0.00000   0.00000  -0.00001  -0.00001   1.85581
   A67        2.31645   0.00000  -0.00001   0.00001   0.00000   2.31645
   A68        2.13761   0.00000   0.00001   0.00000   0.00000   2.13762
   A69        1.82912   0.00000   0.00000  -0.00001  -0.00001   1.82911
   A70        1.90684  -0.00001   0.00002  -0.00002   0.00000   1.90685
   A71        2.24155   0.00000  -0.00001  -0.00002  -0.00003   2.24152
   A72        2.13479   0.00001  -0.00001   0.00004   0.00003   2.13482
   A73        1.91313   0.00000  -0.00001   0.00001   0.00000   1.91312
   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18655   0.00000   0.00001  -0.00001   0.00000   2.18656
   A76        1.90374   0.00000  -0.00004   0.00001  -0.00003   1.90371
   A77        2.16958   0.00000  -0.00001  -0.00001  -0.00003   2.16955
   A78        2.20978   0.00000   0.00006   0.00000   0.00006   2.20984
   A79        1.87196   0.00000   0.00003   0.00000   0.00004   1.87199
   A80        2.22527  -0.00002  -0.00006  -0.00003  -0.00009   2.22518
   A81        2.18582   0.00001   0.00002   0.00002   0.00004   2.18586
   A82        1.98164   0.00000  -0.00014   0.00005  -0.00009   1.98155
   A83        2.14055  -0.00001  -0.00021   0.00010  -0.00011   2.14044
   A84        2.13964   0.00002   0.00055   0.00013   0.00069   2.14033
   A85        2.74052   0.00000  -0.00011  -0.00011  -0.00023   2.74029
   A86        1.66766   0.00001   0.00011  -0.00001   0.00010   1.66776
   A87        1.52348   0.00000  -0.00010   0.00014   0.00004   1.52352
   A88        1.64886   0.00000  -0.00020   0.00000  -0.00020   1.64866
   A89        1.52321   0.00001   0.00036   0.00007   0.00044   1.52365
   A90        2.92785  -0.00002  -0.00036  -0.00047  -0.00083   2.92702
    D1       -3.13751   0.00000  -0.00010   0.00021   0.00011  -3.13740
    D2        1.01693   0.00000  -0.00014   0.00028   0.00014   1.01707
    D3       -1.01399   0.00000  -0.00019   0.00023   0.00004  -1.01395
    D4        1.07147   0.00000  -0.00024   0.00031   0.00006   1.07153
    D5       -1.05728   0.00000  -0.00028   0.00037   0.00009  -1.05719
    D6       -3.08820   0.00000  -0.00033   0.00033  -0.00001  -3.08820
    D7       -1.06008   0.00000  -0.00016   0.00026   0.00009  -1.05999
    D8        3.09436   0.00000  -0.00020   0.00032   0.00012   3.09447
    D9        1.06344   0.00000  -0.00025   0.00027   0.00002   1.06346
   D10       -0.06125   0.00000   0.00052  -0.00026   0.00025  -0.06099
   D11        3.06939  -0.00001   0.00067  -0.00038   0.00030   3.06969
   D12        2.06612   0.00000   0.00055  -0.00026   0.00028   2.06641
   D13       -1.08642   0.00000   0.00071  -0.00038   0.00033  -1.08609
   D14       -2.18500   0.00001   0.00064  -0.00026   0.00037  -2.18463
   D15        0.94564   0.00000   0.00079  -0.00038   0.00042   0.94606
   D16        3.12670   0.00000   0.00018  -0.00013   0.00005   3.12676
   D17        0.00434   0.00000   0.00057  -0.00020   0.00037   0.00471
   D18       -0.00565   0.00001   0.00005  -0.00003   0.00002  -0.00563
   D19       -3.12801   0.00000   0.00044  -0.00010   0.00033  -3.12768
   D20       -3.12494   0.00000  -0.00016   0.00011  -0.00005  -3.12499
   D21        0.02363   0.00000  -0.00015  -0.00004  -0.00019   0.02344
   D22        0.00800   0.00000  -0.00003   0.00002  -0.00001   0.00799
   D23       -3.12661   0.00000  -0.00002  -0.00013  -0.00015  -3.12676
   D24        0.00133  -0.00001  -0.00004   0.00003  -0.00002   0.00131
   D25       -3.00126   0.00001   0.00012   0.00024   0.00036  -3.00090
   D26        3.12488  -0.00001  -0.00041   0.00009  -0.00032   3.12456
   D27        0.12230   0.00001  -0.00024   0.00031   0.00006   0.12236
   D28       -0.00754   0.00000   0.00001  -0.00001   0.00000  -0.00754
   D29        3.13247   0.00000   0.00038   0.00003   0.00041   3.13288
   D30        3.12709   0.00000  -0.00001   0.00014   0.00014   3.12722
   D31       -0.01608   0.00001   0.00037   0.00018   0.00055  -0.01553
   D32        0.00379   0.00001   0.00002  -0.00001   0.00001   0.00380
   D33        2.95049   0.00000  -0.00019  -0.00023  -0.00042   2.95007
   D34       -3.13618   0.00000  -0.00036  -0.00005  -0.00041  -3.13659
   D35       -0.18948  -0.00001  -0.00058  -0.00027  -0.00084  -0.19033
   D36        0.27760  -0.00001   0.00014   0.00071   0.00085   0.27845
   D37        2.29272   0.00000  -0.00028   0.00056   0.00027   2.29299
   D38       -1.05737  -0.00002  -0.00065   0.00010  -0.00055  -1.05791
   D39       -2.66031   0.00001   0.00037   0.00096   0.00132  -2.65898
   D40       -0.64519   0.00001  -0.00005   0.00080   0.00075  -0.64445
   D41        2.28791  -0.00001  -0.00042   0.00035  -0.00008   2.28783
   D42       -1.07234   0.00000   0.00020  -0.00031  -0.00011  -1.07244
   D43        1.05605   0.00000   0.00026  -0.00021   0.00006   1.05611
   D44        3.08701   0.00000   0.00018  -0.00018   0.00000   3.08701
   D45        3.13691   0.00000   0.00012  -0.00025  -0.00013   3.13678
   D46       -1.01789   0.00000   0.00018  -0.00015   0.00003  -1.01786
   D47        1.01307   0.00000   0.00009  -0.00013  -0.00003   1.01304
   D48        1.05957   0.00000   0.00017  -0.00030  -0.00013   1.05944
   D49       -3.09524   0.00000   0.00023  -0.00019   0.00004  -3.09520
   D50       -1.06427   0.00000   0.00015  -0.00017  -0.00002  -1.06430
   D51        0.04894   0.00000  -0.00092   0.00096   0.00005   0.04899
   D52       -3.08220   0.00000  -0.00083   0.00123   0.00040  -3.08180
   D53       -2.07790   0.00000  -0.00094   0.00089  -0.00004  -2.07795
   D54        1.07414   0.00000  -0.00085   0.00115   0.00031   1.07444
   D55        2.17250   0.00000  -0.00097   0.00089  -0.00008   2.17242
   D56       -0.95865   0.00000  -0.00088   0.00115   0.00027  -0.95838
   D57       -3.12748   0.00000   0.00020   0.00004   0.00024  -3.12724
   D58       -0.00269   0.00000   0.00096   0.00000   0.00095  -0.00173
   D59        0.00531   0.00000   0.00012  -0.00018  -0.00005   0.00526
   D60        3.13010   0.00000   0.00088  -0.00022   0.00066   3.13076
   D61        3.12584   0.00000  -0.00017   0.00000  -0.00016   3.12567
   D62       -0.02516   0.00000   0.00004  -0.00007  -0.00003  -0.02519
   D63       -0.00749   0.00000  -0.00009   0.00021   0.00011  -0.00738
   D64        3.12470   0.00000   0.00011   0.00014   0.00025   3.12495
   D65       -0.00128  -0.00001  -0.00011   0.00008  -0.00003  -0.00131
   D66        3.02600   0.00000   0.00017   0.00045   0.00061   3.02661
   D67       -3.12710  -0.00001  -0.00082   0.00013  -0.00069  -3.12780
   D68       -0.09982   0.00000  -0.00054   0.00049  -0.00006  -0.09988
   D69        0.00702  -0.00001   0.00003  -0.00016  -0.00013   0.00689
   D70       -3.13504   0.00000   0.00032   0.00000   0.00032  -3.13472
   D71       -3.12518   0.00000  -0.00018  -0.00010  -0.00027  -3.12546
   D72        0.01594   0.00000   0.00011   0.00006   0.00018   0.01612
   D73       -0.00350   0.00001   0.00005   0.00005   0.00010  -0.00340
   D74       -2.98790   0.00001  -0.00031  -0.00041  -0.00072  -2.98862
   D75        3.13857   0.00000  -0.00025  -0.00011  -0.00036   3.13820
   D76        0.15417   0.00000  -0.00061  -0.00057  -0.00118   0.15299
   D77       -0.24155  -0.00001  -0.00051  -0.00024  -0.00074  -0.24229
   D78       -2.26011  -0.00001  -0.00014  -0.00008  -0.00022  -2.26033
   D79        1.09347   0.00001   0.00019   0.00039   0.00058   1.09405
   D80        2.73493   0.00000  -0.00012   0.00026   0.00014   2.73507
   D81        0.71637   0.00000   0.00024   0.00042   0.00066   0.71703
   D82       -2.21323   0.00001   0.00058   0.00088   0.00146  -2.21177
   D83       -1.05775   0.00000   0.00018   0.00002   0.00021  -1.05755
   D84        3.09615   0.00000   0.00017   0.00011   0.00028   3.09643
   D85        1.07190   0.00000   0.00016   0.00013   0.00029   1.07219
   D86        1.06750   0.00000   0.00011   0.00006   0.00017   1.06767
   D87       -1.06178   0.00000   0.00010   0.00014   0.00024  -1.06154
   D88       -3.08603   0.00000   0.00009   0.00017   0.00025  -3.08577
   D89       -3.13809   0.00000   0.00012   0.00000   0.00012  -3.13797
   D90        1.01582   0.00000   0.00010   0.00009   0.00019   1.01601
   D91       -1.00843   0.00000   0.00009   0.00011   0.00021  -1.00823
   D92       -0.08353   0.00000  -0.00257  -0.00113  -0.00370  -0.08723
   D93        3.06137   0.00000  -0.00221  -0.00104  -0.00325   3.05812
   D94        2.04787  -0.00001  -0.00253  -0.00125  -0.00379   2.04408
   D95       -1.09042  -0.00001  -0.00217  -0.00116  -0.00334  -1.09375
   D96       -2.21597  -0.00001  -0.00252  -0.00125  -0.00377  -2.21974
   D97        0.92893   0.00000  -0.00215  -0.00116  -0.00332   0.92561
   D98       -3.13695   0.00000   0.00021   0.00022   0.00043  -3.13651
   D99        0.00401   0.00000   0.00053   0.00010   0.00063   0.00463
   D100       0.00176   0.00000  -0.00011   0.00015   0.00004   0.00180
   D101      -3.14047   0.00000   0.00021   0.00002   0.00023  -3.14024
   D102       3.13711  -0.00001  -0.00017  -0.00023  -0.00040   3.13671
   D103      -0.01305   0.00000   0.00012  -0.00001   0.00011  -0.01295
   D104      -0.00197  -0.00001   0.00010  -0.00016  -0.00005  -0.00202
   D105       3.13105   0.00000   0.00039   0.00006   0.00045   3.13150
   D106      -0.00094   0.00000   0.00007  -0.00008  -0.00001  -0.00095
   D107      -3.12485   0.00001   0.00036   0.00038   0.00074  -3.12411
   D108       3.14124   0.00001  -0.00022   0.00003  -0.00019   3.14105
   D109       0.01734   0.00001   0.00007   0.00050   0.00056   0.01790
   D110       0.00146   0.00001  -0.00006   0.00011   0.00005   0.00151
   D111       3.12927   0.00001   0.00023   0.00024   0.00047   3.12974
   D112      -3.13155   0.00000  -0.00035  -0.00010  -0.00046  -3.13200
   D113      -0.00374   0.00000  -0.00005   0.00002  -0.00003  -0.00377
   D114      -0.00032  -0.00001   0.00000  -0.00002  -0.00002  -0.00034
   D115       3.12409  -0.00001  -0.00029  -0.00047  -0.00076   3.12334
   D116      -3.12773  -0.00001  -0.00031  -0.00014  -0.00045  -3.12818
   D117      -0.00331  -0.00001  -0.00059  -0.00060  -0.00119  -0.00450
   D118      -1.66693   0.00001   0.00128   0.00119   0.00247  -1.66445
   D119       1.11327   0.00001   0.00111   0.00106   0.00217   1.11544
   D120       2.81992   0.00001   0.00166   0.00108   0.00274   2.82266
   D121       1.49535   0.00001   0.00162   0.00173   0.00335   1.49870
   D122      -2.00764   0.00001   0.00145   0.00160   0.00305  -2.00459
   D123      -0.30099   0.00001   0.00200   0.00163   0.00363  -0.29737
   D124      -0.32295   0.00001   0.00117   0.00099   0.00216  -0.32079
   D125      -3.07471   0.00002   0.00135   0.00115   0.00251  -3.07220
   D126       1.48846   0.00002   0.00084   0.00111   0.00195   1.49042
   D127       3.05357  -0.00001   0.00005  -0.00054  -0.00050   3.05307
   D128       0.30181   0.00000   0.00023  -0.00038  -0.00015   0.30166
   D129      -1.41820   0.00000  -0.00028  -0.00042  -0.00070  -1.41891
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000015     NO 
 RMS     Force            0.000008     0.000010     YES
 Maximum Displacement     0.011330     0.000060     NO 
 RMS     Displacement     0.001645     0.000040     NO 
 Predicted change in Energy=-3.007769D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.603293   -3.738095    2.303821
      3          6           0       -1.688701   -3.149238    1.264033
      4          6           0       -1.508683   -1.834969    0.876908
      5          7           0       -0.794979   -3.878689    0.464779
      6          6           0       -0.107479   -3.024437   -0.354288
      7          7           0       -0.521557   -1.765343   -0.130582
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.989664    4.852993    1.771662
     10          6           0       -0.390885    3.852515    0.820860
     11          6           0       -0.682510    2.513929    0.639255
     12          7           0        0.639112    4.117705   -0.095388
     13          6           0        0.948785    2.975481   -0.783665
     14          7           0        0.156339    1.975778   -0.360103
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345389   -0.345431    1.030193
     17          6           0        4.044371   -0.375899    0.271532
     18          6           0        2.744107   -0.034796    0.617690
     19          7           0        3.958085   -0.813303   -1.058759
     20          6           0        2.661977   -0.737645   -1.483140
     21          7           0        1.896919   -0.264817   -0.479647
     22          1           0       -4.032286   -3.116778    3.822766
     23          1           0       -4.026446   -2.062581    2.406116
     24          1           0       -2.705203   -1.968988    3.605823
     25          1           0       -3.312106   -4.428655    1.824875
     26          1           0       -2.014470   -4.338270    3.011972
     27          1           0       -2.003953   -0.960287    1.264059
     28          1           0       -0.679637   -4.886892    0.485423
     29          1           0        0.645077   -3.335159   -1.060001
     30          1           0       -2.885935    3.795378    2.128302
     31          1           0       -2.453146    4.965216    3.378274
     32          1           0       -1.607168    3.414379    3.317091
     33          1           0       -1.450668    5.674032    1.204201
     34          1           0       -0.192919    5.304455    2.379781
     35          1           0       -1.414534    1.921968    1.162914
     36          1           0        1.081959    5.020438   -0.233930
     37          1           0        1.711483    2.908866   -1.542193
     38          1           0        4.886568    1.321245    2.385101
     39          1           0        4.534276   -0.286266    3.071057
     40          1           0        6.204233    0.273229    2.927243
     41          1           0        5.731991   -1.371085    1.120820
     42          1           0        6.088957    0.214704    0.444601
     43          1           0        2.379698    0.348067    1.556137
     44          1           0        4.741340   -1.130020   -1.620887
     45          1           0        2.329842   -1.006579   -2.473636
     46          8           0       -1.878832    0.361448   -1.106720
     47          1           0       -2.499019   -0.368318   -1.296506
     48          1           0       -2.212418    1.237434   -1.379601
     49         27           0       -0.000529    0.053431   -0.583289
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547213   0.000000
     3  C    2.531513   1.504789   0.000000
     4  C    3.002372   2.618423   1.381874   0.000000
     5  N    3.877641   2.582991   1.403441   2.203637   0.000000
     6  C    4.758620   3.715365   2.266010   2.212250   1.368675
     7  N    4.388095   3.761874   2.285245   1.412198   2.212566
     8  C    6.996091   7.976003   7.505203   6.335493   8.483343
     9  C    7.981344   8.757499   8.048729   6.767481   8.831088
    10  C    7.503572   8.044332   7.134793   5.796558   7.749942
    11  C    6.315316   6.748925   5.785691   4.433053   6.395987
    12  N    8.486498   8.830797   7.750819   6.402555   8.143262
    13  C    8.080590   8.198898   6.975786   5.651290   7.181850
    14  N    6.761802   6.881889   5.683993   4.338696   5.988340
    15  C    9.117457   8.801495   7.807081   7.229431   7.578536
    16  C    9.257064   8.735779   7.575911   7.015734   7.106878
    17  C    8.259010   7.721788   6.445509   5.773368   5.977139
    18  C    7.101304   6.719535   5.455941   4.625369   5.227238
    19  N    8.623866   7.931774   6.537443   5.888647   5.857421
    20  C    7.809666   7.146107   5.682530   4.916132   5.060740
    21  N    6.797957   6.329554   4.921074   3.987950   4.604164
    22  H    1.094300   2.176063   3.469951   4.085302   4.726177
    23  H    1.097216   2.200721   2.819615   2.954559   4.184426
    24  H    1.096898   2.198939   2.812515   2.982716   4.142712
    25  H    2.177238   1.099399   2.141704   3.298209   2.913460
    26  H    2.176423   1.099273   2.138975   3.328788   2.861218
    27  H    2.834887   3.025976   2.211536   1.077148   3.258457
    28  H    4.363150   2.885613   2.154968   3.186662   1.014990
    29  H    5.814851   4.693567   3.298822   3.262035   2.166597
    30  H    6.531853   7.540816   7.099860   5.929892   8.125928
    31  H    7.676040   8.770667   8.420139   7.306939   9.457939
    32  H    6.322206   7.292247   6.877700   5.789633   7.873003
    33  H    8.746444   9.545985   8.826682   7.516354   9.603705
    34  H    8.597251   9.358599   8.657203   7.413584   9.399991
    35  H    5.331501   5.895009   5.079618   3.768984   5.875276
    36  H    9.471459   9.835302   8.755801   7.412287   9.121708
    37  H    8.841541   8.808587   7.492448   6.222981   7.508740
    38  H    9.199951   9.038891   8.029705   7.289415   7.937690
    39  H    8.263235   7.965468   7.084306   6.612876   6.935355
    40  H   10.024715   9.698036   8.762303   8.254541   8.502419
    41  H    9.410542   8.745238   7.632104   7.259617   7.022806
    42  H   10.240138   9.728131   8.513491   7.881128   8.009047
    43  H    6.671547   6.487369   5.372926   4.510710   5.397694
    44  H    9.507300   8.726341   7.331128   6.767475   6.523497
    45  H    8.132775   7.390608   5.891506   5.162039   5.162151
    46  O    5.368215   5.381718   4.240464   2.982623   4.650065
    47  H    5.009859   4.932405   3.866069   2.802777   4.281189
    48  H    6.026764   6.202924   5.148395   3.876433   5.620105
    49  Co   5.668965   5.430051   4.064432   2.823607   4.146222
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344182   0.000000
     8  C    8.087411   6.784309   0.000000
     9  C    8.206816   6.902175   1.547345   0.000000
    10  C    6.982389   5.699354   2.529791   1.504499   0.000000
    11  C    5.656084   4.350945   2.996689   2.616851   1.381969
    12  N    7.185724   5.996552   3.877635   2.584461   1.403827
    13  C    6.107298   5.006379   4.757071   3.716495   2.266804
    14  N    5.007174   3.808964   4.382207   3.759802   2.283915
    15  C    6.866711   6.618748   8.270359   7.745935   6.850524
    16  C    6.231182   6.146918   8.840925   8.228383   7.111357
    17  C    4.964300   4.789567   8.000654   7.411694   6.152458
    18  C    4.244319   3.770844   6.729772   6.258049   4.998063
    19  N    4.681262   4.672803   8.683387   8.037314   6.649538
    20  C    3.764787   3.608388   8.008365   7.428556   5.974776
    21  N    3.413039   2.867481   6.758093   6.292275   4.886489
    22  H    5.732401   5.457157   7.672307   8.773929   8.416787
    23  H    4.889100   4.336754   6.582966   7.579561   7.121707
    24  H    4.852279   4.332493   6.278169   7.269570   6.855799
    25  H    4.121918   4.324836   8.773291   9.567944   8.838515
    26  H    4.085887   4.327169   8.552512   9.331018   8.632841
    27  H    3.236724   2.188753   5.364892   5.922893   5.095240
    28  H    2.121607   3.185675   9.460480   9.829338   8.750607
    29  H    1.077460   2.165451   8.848252   8.816832   7.501567
    30  H    7.771290   6.450926   1.097130   2.200360   2.817436
    31  H    9.125170   7.832210   1.094312   2.176138   3.468630
    32  H    7.562172   6.316211   1.096933   2.199835   2.811135
    33  H    8.938479   7.615063   2.177509   1.099382   2.141965
    34  H    8.766577   7.509458   2.176710   1.099285   2.139522
    35  H    5.336405   4.008341   2.826960   3.023573   2.211757
    36  H    8.133221   6.973433   4.365236   2.888262   2.155434
    37  H    6.318531   5.369109   5.814610   4.696537   3.300673
    38  H    7.164476   6.715914   7.516439   6.883288   6.058522
    39  H    6.385645   6.164382   7.977514   7.655999   6.815431
    40  H    7.840967   7.664354   9.143561   8.605914   7.793825
    41  H    6.245713   6.389703   9.701827   9.183866   8.053917
    42  H    7.037477   6.924616   9.339075   8.566311   7.440671
    43  H    4.605384   3.965955   5.983314   5.629690   4.527462
    44  H    5.357625   5.506608   9.656295   8.952667   7.558275
    45  H    3.808402   3.767771   8.550945   7.960920   6.470459
    46  O    3.894620   2.705232   5.415155   5.408297   4.256418
    47  H    3.696242   2.687268   6.093424   6.241306   5.171354
    48  H    4.862672   3.665478   5.050090   4.949530   3.872810
    49  Co   3.088228   1.945341   5.677415   5.436909   4.069036
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204197   0.000000
    13  C    2.213336   1.369050   0.000000
    14  N    1.411379   2.211560   1.344166   0.000000
    15  C    6.567868   6.494782   5.994248   6.033274   0.000000
    16  C    6.683138   6.582975   5.800747   5.852109   1.542569
    17  C    5.552453   5.650035   4.682718   4.587607   2.551471
    18  C    4.270617   4.709856   3.774751   3.419800   3.092909
    19  N    5.957252   6.021504   4.846282   4.766589   3.874689
    20  C    5.124733   5.439877   4.148686   3.860324   4.792461
    21  N    3.953077   4.575612   3.389825   2.839749   4.458840
    22  H    7.284271   9.461059   9.118438   7.808656   9.959265
    23  H    5.937016   8.137622   7.765932   6.438634   9.544932
    24  H    5.743549   7.869640   7.554271   6.283165   8.327032
    25  H    7.517975   9.609360   8.932016   7.604012   9.769843
    26  H    7.372688   9.391522   8.756637   7.480006   8.607550
    27  H    3.769186   5.883867   5.329363   3.990644   7.429044
    28  H    7.402420   9.119167   8.128915   6.964913   8.085705
    29  H    6.233922   7.515031   6.323984   5.379105   6.802572
    30  H    2.952025   4.180269   4.884348   4.331112   8.846990
    31  H    4.079974   4.727226   5.731834   5.451753   9.045631
    32  H    2.972644   4.145534   4.851982   4.324498   7.570025
    33  H    3.300830   2.911746   4.122033   4.325112   8.671965
    34  H    3.325081   2.868294   4.090843   4.325394   7.390837
    35  H    1.077263   3.259148   3.237952   2.188634   6.958597
    36  H    3.187223   1.015005   2.121743   3.184753   6.839609
    37  H    3.262804   2.168990   1.077734   2.164824   5.923813
    38  H    5.956938   5.658083   5.318244   5.508142   1.096973
    39  H    6.400751   6.677847   6.193031   6.004668   1.097010
    40  H    7.594923   7.408567   6.978019   7.091005   1.094340
    41  H    7.514723   7.585736   6.737861   6.669522   2.169852
    42  H    7.153816   6.725014   5.962541   6.240584   2.170581
    43  H    3.861184   4.468483   3.798090   3.356299   2.980430
    44  H    6.914099   6.833304   5.651510   5.679595   4.321629
    45  H    5.581964   5.896856   4.540938   4.252715   5.843363
    46  O    3.018739   4.633821   3.864317   2.702853   7.939866
    47  H    3.918447   5.604904   4.830253   3.663681   8.604247
    48  H    2.836518   4.251633   3.656384   2.682449   8.414977
    49  Co   2.830859   4.143128   3.078917   1.941607   6.040470
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506368   0.000000
    18  C    2.652041   1.388115   0.000000
    19  N    2.550929   1.403012   2.211402   0.000000
    20  C    3.697482   2.262907   2.216806   1.365914   0.000000
    21  N    3.765377   2.277753   1.405270   2.210117   1.347546
    22  H   10.169544   9.238836   8.104976   9.642683   8.867135
    23  H    9.626685   8.517009   7.290458   8.793111   7.849636
    24  H    8.607080   7.694945   6.508841   8.215433   7.498024
    25  H    9.605022   8.541397   7.578984   8.616368   7.762486
    26  H    8.604518   7.740798   6.848104   8.041621   7.418874
    27  H    7.378724   6.157016   4.880410   6.400234   5.419186
    28  H    7.564561   6.535370   5.939895   6.362947   5.679602
    29  H    5.949816   4.699511   4.255933   4.163626   3.315722
    30  H    9.279377   8.299174   6.974923   8.845220   8.023100
    31  H    9.722839   8.966442   7.722200   9.704763   9.073062
    32  H    8.228251   7.455302   6.173910   8.245811   7.648995
    33  H    9.080231   8.225994   7.108505   8.744204   8.077453
    34  H    8.025924   7.393630   6.343397   8.153610   7.718780
    35  H    7.131288   5.989524   4.628227   6.425152   5.540134
    36  H    6.969031   6.176717   5.389192   6.556293   6.100205
    37  H    5.514789   4.418330   3.794279   4.374411   3.768815
    38  H    2.196383   2.838444   3.090749   4.156747   4.914379
    39  H    2.196937   2.843481   3.047451   4.202993   4.944690
    40  H    2.172361   3.484132   4.171497   4.702547   5.746384
    41  H    1.099837   2.135357   3.311534   2.865035   4.075149
    42  H    1.099801   2.135204   3.358605   2.803124   4.045657
    43  H    3.090774   2.223842   1.077061   3.267686   3.239700
    44  H    2.829962   2.153071   3.193695   1.014784   2.120538
    45  H    4.669846   3.297470   3.266844   2.165735   1.078759
    46  O    7.566732   6.125977   4.949966   5.954154   4.687072
    47  H    8.182224   6.728651   5.591578   6.476784   5.177558
    48  H    8.089067   6.669069   5.493166   6.510267   5.260360
    49  Co   5.598326   4.156472   2.997192   4.080187   2.919670
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.861292   0.000000
    23  H    6.829776   1.765860   0.000000
    24  H    6.385513   1.767947   1.787104   0.000000
    25  H    7.055658   2.496247   2.538982   3.096784   0.000000
    26  H    6.639532   2.494196   3.097397   2.538359   1.761031
    27  H    4.329087   3.913001   2.570958   2.644444   3.749047
    28  H    5.378994   5.050883   4.781937   4.727999   2.988980
    29  H    3.366143   6.765119   5.954541   5.904296   5.017723
    30  H    6.794282   7.208553   5.974415   5.953457   8.240656
    31  H    7.820477   8.246810   7.267069   6.942513   9.560108
    32  H    6.342738   6.985193   6.056392   5.501790   8.163744
    33  H    7.022222   9.528903   8.242234   8.109094  10.291476
    34  H    6.600040   9.366969   8.304809   7.792158  10.235755
    35  H    4.294852   6.270280   4.923848   4.772125   6.661035
    36  H    5.353360  10.431998   9.123312   8.828272  10.622234
    37  H    3.351962   9.903639   8.557351   8.354797   9.508565
    38  H    4.434002  10.065232   9.533758   8.363658  10.029629
    39  H    4.423077   9.053334   8.768319   7.451683   8.959803
    40  H    5.518093  10.820372  10.506873   9.212277  10.671628
    41  H    4.300361  10.280519   9.866978   8.815836   9.572884
    42  H    4.319416  11.178119  10.552485   9.596826  10.575723
    43  H    2.180164   7.632582   6.897273   5.951989   7.435450
    44  H    3.184610  10.514613   9.693323   9.136376   9.360142
    45  H    2.171089   9.196428   8.082668   7.952215   7.875238
    46  O    3.878366   6.405877   4.777885   5.321830   5.796000
    47  H    4.472386   6.009317   4.348905   5.161152   5.185602
    48  H    4.466914   7.023938   5.339705   5.947977   6.601708
    49  Co   1.926741   6.761554   5.442615   5.380901   6.070823
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803430   0.000000
    28  H    2.909677   4.216434   0.000000
    29  H    4.965923   4.249546   2.559507   0.000000
    30  H    8.227791   4.913364   9.107613   8.571924   0.000000
    31  H    9.321022   6.307397  10.420074   9.909263   1.765859
    32  H    7.769334   4.848719   8.819850   8.353910   1.787072
    33  H   10.189803   6.657619  10.613399   9.522829   2.538365
    34  H    9.833608   6.616016  10.377333   9.336877   3.097239
    35  H    6.555114   2.943644   6.881835   6.068009   2.570342
    36  H   10.378303   6.894628  10.088404   8.407691   4.777562
    37  H    9.335101   6.053913   8.402531   6.352761   5.949344
    38  H    8.946921   7.344481   8.551747   7.179211   8.160826
    39  H    7.701188   6.816744   7.418636   6.441061   8.521041
    40  H    9.424446   8.465345   8.942987   7.734520   9.781359
    41  H    8.508131   7.748168   7.339864   5.872841  10.098317
    42  H    9.642950   8.218717   8.475955   6.670920   9.808402
    43  H    6.587102   4.584048   6.157171   4.839343   6.319668
    44  H    8.797569   7.338304   6.923700   4.685787   9.822998
    45  H    7.750168   5.723136   5.733221   3.202980   8.452275
    46  O    6.250550   2.717210   5.614095   4.476294   4.824054
    47  H    5.878630   2.674324   5.186803   4.329367   5.405126
    48  H    7.100251   3.444179   6.582940   5.401484   4.393414
    49  Co   6.022366   2.907581   5.100012   3.482327   5.447978
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767630   0.000000
    33  H    2.496794   3.097552   0.000000
    34  H    2.494133   2.539889   1.760825   0.000000
    35  H    3.904855   2.627713   3.752464   3.796620   0.000000
    36  H    5.054507   4.735038   2.984895   2.921894   4.217128
    37  H    6.766366   5.906067   5.018766   4.974683   4.250124
    38  H    8.254473   6.886103   7.778293   6.455012   6.446588
    39  H    8.746228   7.174443   8.650425   7.353938   6.626134
    40  H    9.857402   8.428332   9.525495   8.156991   7.992297
    41  H   10.594398   9.032581  10.061372   9.014010   7.868849
    42  H   10.204965   8.815864   9.339550   8.313390   7.728719
    43  H    6.927815   5.329008   6.569738   5.644690   4.126497
    44  H   10.672589   9.237898   9.623783   9.041832   7.413432
    45  H    9.632453   8.281149   8.511715   8.351594   5.985084
    46  O    6.452882   5.381848   5.809236   6.279435   2.793212
    47  H    7.092409   6.032369   6.622882   7.142376   3.531327
    48  H    6.049106   5.211941   5.190346   5.895081   2.751288
    49  Co   6.770151   5.393536   6.073646   6.032417   2.922340
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562536   0.000000
    38  H    5.917635   5.293897   0.000000
    39  H    7.141607   6.281649   1.782901   0.000000
    40  H    7.665944   6.863472   1.768756   1.767052   0.000000
    41  H    8.019334   6.447798   3.092214   2.532742   2.487960
    42  H    6.973200   5.510729   2.536870   3.092940   2.486006
    43  H    5.169092   4.074782   2.814011   2.709165   4.063571
    44  H    7.289915   5.049637   4.698695   4.771703   4.979423
    45  H    6.549689   4.071935   5.963466   6.010158   6.768922
    46  O    5.588760   4.423724   7.673634   7.681231   9.034189
    47  H    6.556765   5.341219   8.423523   8.279467   9.695269
    48  H    5.145542   4.268151   8.035895   8.224834   9.503610
    49  Co   5.095586   3.464678   5.856826   5.833875   7.132407
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760518   0.000000
    43  H    3.792474   3.874519   0.000000
    44  H    2.925143   2.809021   4.225586   0.000000
    45  H    4.962620   4.913103   4.251660   2.560809   0.000000
    46  O    8.117156   8.118730   5.022555   6.805551   4.631727
    47  H    8.637044   8.782066   5.696723   7.287538   5.011078
    48  H    8.727549   8.560754   5.522413   7.349681   5.183110
    49  Co   6.147765   6.177735   3.213943   4.996248   3.182398
                   46         47         48         49
    46  O    0.000000
    47  H    0.976325   0.000000
    48  H    0.976266   1.633244   0.000000
    49  Co   1.974051   2.632299   2.632191   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.616411    1.951004    1.917810
      2          6           0       -5.019685    0.580272    1.324233
      3          6           0       -3.932378   -0.005932    0.464862
      4          6           0       -2.707732    0.517704    0.096593
      5          7           0       -3.971990   -1.271585   -0.140282
      6          6           0       -2.809836   -1.488594   -0.829902
      7          7           0       -2.014077   -0.412057   -0.708819
      8          6           0        1.842530    4.629404    1.686407
      9          6           0        3.043991    3.977236    0.961532
     10          6           0        2.630865    2.775102    0.156722
     11          6           0        1.376435    2.234920   -0.054095
     12          7           0        3.502031    1.934708   -0.554289
     13          6           0        2.788063    0.931762   -1.153159
     14          7           0        1.483513    1.087719   -0.869237
     15          6           0        2.615621   -3.521284    2.855789
     16          6           0        2.290907   -4.198348    1.508323
     17          6           0        1.617892   -3.282529    0.519652
     18          6           0        1.152691   -1.977811    0.609990
     19          7           0        1.328908   -3.675795   -0.795746
     20          6           0        0.716126   -2.649632   -1.456963
     21          7           0        0.595151   -1.598220   -0.622829
     22          1           0       -5.430403    2.339364    2.537558
     23          1           0       -4.423529    2.689770    1.129835
     24          1           0       -3.727248    1.865427    2.554402
     25          1           0       -5.939384    0.692116    0.732353
     26          1           0       -5.257622   -0.116900    2.140161
     27          1           0       -2.290481    1.472561    0.369352
     28          1           0       -4.746567   -1.924878   -0.081608
     29          1           0       -2.588460   -2.390263   -1.376625
     30          1           0        1.089220    4.987339    0.973595
     31          1           0        2.184000    5.494573    2.262947
     32          1           0        1.369438    3.930755    2.387360
     33          1           0        3.522727    4.716978    0.304087
     34          1           0        3.802042    3.681684    1.700746
     35          1           0        0.434253    2.585899    0.332690
     36          1           0        4.507488    2.055830   -0.622271
     37          1           0        3.222320    0.149436   -1.753906
     38          1           0        3.296870   -2.671465    2.725190
     39          1           0        1.706793   -3.169512    3.359495
     40          1           0        3.104264   -4.238649    3.522269
     41          1           0        1.644956   -5.070411    1.686911
     42          1           0        3.218703   -4.586688    1.063408
     43          1           0        1.183818   -1.313111    1.456906
     44          1           0        1.549127   -4.582112   -1.195595
     45          1           0        0.400395   -2.692946   -2.487574
     46          8           0       -0.908912    1.718133   -1.957489
     47          1           0       -1.838673    1.783675   -2.248106
     48          1           0       -0.341259    2.433493   -2.302635
     49         27           0       -0.177063    0.105182   -1.085903
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020656      0.1784621      0.1198040
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2292458556 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52348.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000037    0.000153   -0.000251 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.31D-05 Max=7.98D-04 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.83D-06 Max=4.16D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.72D-06 Max=4.02D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.17D-06 Max=5.63D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.45D-06 Max=8.09D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.21D-06 Max=5.98D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.17D-06 Max=5.33D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.80D-07 Max=5.85D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.61D-07 Max=3.20D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.04D-07 Max=1.98D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=3.85D-07 Max=2.14D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.09D-07 Max=2.38D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.26D-07 Max=1.60D-05 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.06D-07 Max=1.77D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.61D-07 Max=8.87D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=1.22D-07 Max=4.08D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=9.20D-08 Max=3.24D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.04D-08 Max=3.20D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=4.60D-08 Max=3.18D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.94D-08 Max=1.41D-06 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.18D-08 Max=3.93D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.37D-09 Max=3.22D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.33D-09 Max=2.48D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=3.78D-09 Max=1.58D-07 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    23 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -2.12D-06 DF=  0.00D+00 DXR=  2.12D-06 DFR=  0.00D+00 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.54405928     a.u. after    2 cycles
            Convg  =    0.9090D-06                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52348.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000004066    0.000030123    0.000006449
      3        6          -0.000024028   -0.000035949   -0.000006134
      4        6           0.000053987    0.000014536    0.000000995
      5        7          -0.000002070   -0.000005603    0.000001968
      6        6           0.000037452    0.000023312   -0.000003823
      7        7          -0.000080291   -0.000004873    0.000007812
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000013177   -0.000002325    0.000016352
     10        6           0.000010240   -0.000005058    0.000003888
     11        6          -0.000039081    0.000005708   -0.000016861
     12        7           0.000017271   -0.000002518    0.000009588
     13        6          -0.000009750    0.000000897    0.000020851
     14        7           0.000025193    0.000006000   -0.000046342
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000009945    0.000017745   -0.000000301
     17        6           0.000004298   -0.000010973   -0.000008130
     18        6          -0.000001577    0.000003487    0.000024708
     19        7          -0.000014985    0.000013545   -0.000008130
     20        6           0.000021724   -0.000011406    0.000010595
     21        7          -0.000017753   -0.000015178   -0.000034656
     22        1          -0.000002482    0.000001262    0.000003858
     23        1          -0.000009359    0.000005314   -0.000008528
     24        1          -0.000001400    0.000009311    0.000009818
     25        1          -0.000004385   -0.000007294   -0.000005017
     26        1           0.000004674   -0.000008995    0.000004426
     27        1          -0.000012526   -0.000003470   -0.000002641
     28        1           0.000001418   -0.000000778   -0.000004092
     29        1           0.000002414   -0.000003356    0.000001673
     30        1          -0.000008893   -0.000003137   -0.000005104
     31        1          -0.000002205   -0.000001440   -0.000000019
     32        1           0.000000175   -0.000005705    0.000006788
     33        1          -0.000003843    0.000004628   -0.000009077
     34        1           0.000008809    0.000001958   -0.000000514
     35        1           0.000007177    0.000000361    0.000011669
     36        1          -0.000002922    0.000000562   -0.000001625
     37        1          -0.000009735   -0.000000887   -0.000010542
     38        1          -0.000000387    0.000003635    0.000001145
     39        1           0.000003271   -0.000000041    0.000000671
     40        1           0.000000482   -0.000001362    0.000001398
     41        1           0.000000183   -0.000007882    0.000004400
     42        1          -0.000006551   -0.000006437    0.000001588
     43        1           0.000000746   -0.000004741    0.000003960
     44        1          -0.000000436    0.000005221   -0.000001703
     45        1          -0.000003014   -0.000002173    0.000000921
     46        8           0.000007317    0.000005897   -0.000028462
     47        1          -0.000003999   -0.000015966    0.000011934
     48        1           0.000004153    0.000006915    0.000010159
     49       27           0.000029612    0.000017280    0.000031348
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000080291 RMS     0.000014393

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000041336 RMS     0.000006838
 Search for a local minimum.
 Step number  53 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
 DE= -3.52D-07 DEPred=-3.01D-07 R= 1.17D+00
 Trust test= 1.17D+00 RLast= 1.28D-02 DXMaxT set to 6.87D-01
 ITU=  0  0  1  1  1  1  1  1  1  1  0 -1 -1  0  0  1  0  0 -1 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0  0
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00128   0.00170   0.00199   0.00232   0.00238
     Eigenvalues ---    0.00260   0.00318   0.00356   0.00569   0.00856
     Eigenvalues ---    0.01123   0.01279   0.01461   0.01473   0.01509
     Eigenvalues ---    0.01774   0.01840   0.01860   0.01903   0.01939
     Eigenvalues ---    0.02053   0.02141   0.02204   0.02229   0.02256
     Eigenvalues ---    0.02482   0.03274   0.03476   0.03958   0.04002
     Eigenvalues ---    0.04133   0.04426   0.04488   0.04722   0.04795
     Eigenvalues ---    0.04858   0.05232   0.05308   0.05323   0.05347
     Eigenvalues ---    0.05357   0.05409   0.05462   0.05570   0.05628
     Eigenvalues ---    0.05692   0.06479   0.09046   0.09343   0.09467
     Eigenvalues ---    0.09568   0.09958   0.11422   0.11770   0.12030
     Eigenvalues ---    0.12898   0.13003   0.13331   0.13442   0.15918
     Eigenvalues ---    0.15950   0.15960   0.15989   0.15991   0.15999
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16012   0.16026
     Eigenvalues ---    0.16049   0.16061   0.16070   0.16123   0.16179
     Eigenvalues ---    0.16291   0.16384   0.16523   0.20074   0.21681
     Eigenvalues ---    0.22134   0.22526   0.22806   0.22941   0.23469
     Eigenvalues ---    0.23520   0.23671   0.24291   0.24796   0.25468
     Eigenvalues ---    0.25974   0.27379   0.27890   0.28032   0.30399
     Eigenvalues ---    0.31838   0.32238   0.32282   0.33715   0.33731
     Eigenvalues ---    0.33783   0.33837   0.33980   0.34016   0.34029
     Eigenvalues ---    0.34067   0.34106   0.34171   0.34199   0.34249
     Eigenvalues ---    0.34340   0.34564   0.36025   0.36140   0.36198
     Eigenvalues ---    0.36333   0.36371   0.36417   0.39044   0.39671
     Eigenvalues ---    0.40465   0.42799   0.42831   0.42953   0.45305
     Eigenvalues ---    0.45442   0.45494   0.45574   0.45628   0.45891
     Eigenvalues ---    0.47457   0.49479   0.49913   0.50334   0.50789
     Eigenvalues ---    0.54321   0.54749   0.549721000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    53   52   51   50   49
 RFO step:  Lambda=-3.02749748D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.45789   -0.56739   -0.00570    0.09220    0.02301
 Iteration  1 RMS(Cart)=  0.00114163 RMS(Int)=  0.00000046
 Iteration  2 RMS(Cart)=  0.00000074 RMS(Int)=  0.00000011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00002   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00001   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644  -0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294  -0.00001   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92381   0.00000   0.00003  -0.00002   0.00001   2.92382
    R2        2.06793   0.00000  -0.00001   0.00001   0.00000   2.06793
    R3        2.07344   0.00001   0.00002   0.00001   0.00002   2.07346
    R4        2.07284   0.00001   0.00004  -0.00002   0.00002   2.07286
    R5        2.84364   0.00000  -0.00001   0.00001   0.00000   2.84364
    R6        2.07756   0.00001   0.00002   0.00000   0.00001   2.07758
    R7        2.07733   0.00001   0.00002  -0.00001   0.00002   2.07734
    R8        2.61136   0.00002   0.00000   0.00002   0.00003   2.61139
    R9        2.65212   0.00001   0.00002   0.00001   0.00003   2.65214
   R10        2.66867  -0.00002   0.00001  -0.00005  -0.00004   2.66863
   R11        2.03551   0.00000   0.00000   0.00000   0.00000   2.03552
   R12        2.58642   0.00001  -0.00001   0.00002   0.00001   2.58643
   R13        1.91805   0.00000   0.00000   0.00000   0.00000   1.91805
   R14        2.54014   0.00000   0.00000  -0.00001   0.00000   2.54013
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03611
   R16        3.67616   0.00001   0.00003  -0.00004  -0.00001   3.67615
   R17        2.92406   0.00000   0.00002  -0.00002   0.00000   2.92406
   R18        2.07328   0.00001   0.00000   0.00001   0.00001   2.07329
   R19        2.06795   0.00000  -0.00001   0.00001   0.00000   2.06795
   R20        2.07290   0.00001   0.00000   0.00000   0.00001   2.07291
   R21        2.84309   0.00001   0.00000   0.00001   0.00001   2.84310
   R22        2.07753   0.00001   0.00000   0.00000   0.00001   2.07754
   R23        2.07735   0.00001   0.00001   0.00001   0.00001   2.07736
   R24        2.61154   0.00000   0.00003  -0.00002   0.00000   2.61155
   R25        2.65285   0.00000   0.00000   0.00000   0.00000   2.65285
   R26        2.66712   0.00002   0.00000   0.00002   0.00002   2.66714
   R27        2.03573   0.00000   0.00000   0.00000   0.00001   2.03574
   R28        2.58713   0.00000   0.00000   0.00000   0.00001   2.58714
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54011  -0.00001  -0.00001  -0.00002  -0.00003   2.54007
   R31        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R32        3.66911   0.00000   0.00007  -0.00006   0.00001   3.66911
   R33        2.91503   0.00000   0.00001  -0.00001   0.00001   2.91504
   R34        2.07298   0.00000   0.00000   0.00000   0.00000   2.07298
   R35        2.07305   0.00000   0.00000   0.00000   0.00000   2.07305
   R36        2.06800   0.00000  -0.00001   0.00001   0.00000   2.06800
   R37        2.84662   0.00001   0.00001   0.00000   0.00001   2.84663
   R38        2.07839   0.00001   0.00000   0.00002   0.00002   2.07841
   R39        2.07832  -0.00001  -0.00001  -0.00002  -0.00002   2.07830
   R40        2.62316   0.00001   0.00002   0.00000   0.00002   2.62317
   R41        2.65131   0.00000   0.00001  -0.00001   0.00000   2.65131
   R42        2.65558   0.00002   0.00000   0.00003   0.00004   2.65561
   R43        2.03535   0.00000   0.00001   0.00000   0.00001   2.03536
   R44        2.58120  -0.00001   0.00000  -0.00002  -0.00002   2.58118
   R45        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R46        2.54649   0.00000  -0.00001   0.00000  -0.00001   2.54649
   R47        2.03856   0.00000   0.00000   0.00000   0.00000   2.03856
   R48        3.64101   0.00000   0.00001  -0.00001   0.00000   3.64101
   R49        1.84499   0.00001   0.00000   0.00001   0.00000   1.84499
   R50        1.84488   0.00000   0.00002  -0.00002   0.00000   1.84488
   R51        3.73041  -0.00001  -0.00006   0.00012   0.00006   3.73048
    A1        1.91538   0.00000   0.00000   0.00001   0.00001   1.91539
    A2        1.94638   0.00000  -0.00004   0.00001  -0.00003   1.94635
    A3        1.94423   0.00001   0.00001   0.00004   0.00005   1.94428
    A4        1.87395   0.00000   0.00001  -0.00002  -0.00001   1.87394
    A5        1.87757  -0.00001   0.00000  -0.00002  -0.00003   1.87754
    A6        1.90373   0.00000   0.00002  -0.00001   0.00001   1.90374
    A7        1.95615   0.00000  -0.00002   0.00003   0.00002   1.95617
    A8        1.91182   0.00000   0.00003  -0.00004  -0.00001   1.91181
    A9        1.91084   0.00000  -0.00003   0.00004   0.00001   1.91086
   A10        1.91414   0.00000  -0.00004   0.00001  -0.00002   1.91411
   A11        1.91052   0.00000   0.00001  -0.00001   0.00000   1.91052
   A12        1.85777   0.00000   0.00004  -0.00004   0.00000   1.85776
   A13        2.27173  -0.00002   0.00005  -0.00005   0.00000   2.27173
   A14        2.18605   0.00002  -0.00004   0.00006   0.00002   2.18606
   A15        1.82537  -0.00001  -0.00001  -0.00001  -0.00002   1.82535
   A16        1.91539   0.00000  -0.00001   0.00002   0.00001   1.91540
   A17        2.22903  -0.00001   0.00000  -0.00004  -0.00004   2.22899
   A18        2.13860   0.00000   0.00001   0.00003   0.00004   2.13864
   A19        1.91376   0.00000   0.00001  -0.00002   0.00000   1.91375
   A20        2.18593   0.00001  -0.00003   0.00003   0.00000   2.18593
   A21        2.18348   0.00000   0.00002  -0.00001   0.00001   2.18348
   A22        1.90742   0.00000  -0.00001   0.00001   0.00000   1.90742
   A23        2.16858   0.00000   0.00003  -0.00001   0.00002   2.16860
   A24        2.20718   0.00000  -0.00002   0.00000  -0.00002   2.20717
   A25        1.86281   0.00001   0.00001   0.00000   0.00001   1.86282
   A26        1.98159   0.00003   0.00016   0.00013   0.00029   1.98188
   A27        2.42572  -0.00004  -0.00024  -0.00018  -0.00042   2.42530
   A28        1.94580   0.00000  -0.00001   0.00000  -0.00001   1.94579
   A29        1.91531   0.00000  -0.00002   0.00003   0.00000   1.91532
   A30        1.94528   0.00001  -0.00001   0.00003   0.00002   1.94530
   A31        1.87404   0.00000   0.00001  -0.00002  -0.00001   1.87403
   A32        1.90375   0.00000   0.00001  -0.00001   0.00000   1.90374
   A33        1.87702   0.00000   0.00002  -0.00003  -0.00001   1.87701
   A34        1.95428   0.00000   0.00003  -0.00003   0.00001   1.95429
   A35        1.91205   0.00000   0.00000   0.00000  -0.00001   1.91204
   A36        1.91106   0.00000  -0.00004   0.00007   0.00003   1.91110
   A37        1.91486   0.00000   0.00005  -0.00007  -0.00002   1.91484
   A38        1.91160   0.00000  -0.00005   0.00002  -0.00003   1.91158
   A39        1.85746   0.00000   0.00001   0.00001   0.00002   1.85748
   A40        2.26944  -0.00001   0.00004  -0.00003   0.00001   2.26945
   A41        2.18813   0.00001  -0.00004   0.00003   0.00000   2.18813
   A42        1.82558   0.00000   0.00000  -0.00001  -0.00001   1.82557
   A43        1.91447   0.00000  -0.00002   0.00002   0.00001   1.91448
   A44        2.22909   0.00000   0.00002  -0.00005  -0.00003   2.22906
   A45        2.13950   0.00001   0.00000   0.00002   0.00002   2.13952
   A46        1.91398   0.00000   0.00001  -0.00001  -0.00001   1.91397
   A47        2.18611   0.00000  -0.00001   0.00000   0.00000   2.18610
   A48        2.18306   0.00000   0.00000   0.00001   0.00001   2.18307
   A49        1.90577   0.00000  -0.00001   0.00003   0.00002   1.90578
   A50        2.17182   0.00000   0.00000   0.00001   0.00001   2.17182
   A51        2.20560  -0.00001   0.00001  -0.00004  -0.00002   2.20558
   A52        1.86495   0.00000   0.00002  -0.00003  -0.00001   1.86494
   A53        1.99422  -0.00002  -0.00012  -0.00013  -0.00025   1.99397
   A54        2.41549   0.00002   0.00012   0.00013   0.00025   2.41574
   A55        1.94632   0.00000  -0.00002   0.00003   0.00001   1.94633
   A56        1.94705   0.00000   0.00001  -0.00001   0.00000   1.94706
   A57        1.91587   0.00000   0.00001  -0.00002  -0.00001   1.91586
   A58        1.89731   0.00000   0.00000   0.00000   0.00000   1.89731
   A59        1.87867   0.00000   0.00002   0.00001   0.00003   1.87870
   A60        1.87600   0.00000  -0.00002  -0.00002  -0.00004   1.87596
   A61        1.98288   0.00000   0.00000   0.00002   0.00001   1.98289
   A62        1.90690   0.00000  -0.00003   0.00000  -0.00003   1.90688
   A63        1.90792   0.00000   0.00002   0.00001   0.00002   1.90795
   A64        1.90311   0.00000  -0.00001  -0.00001  -0.00002   1.90309
   A65        1.90293   0.00000   0.00003  -0.00003   0.00000   1.90293
   A66        1.85581   0.00000   0.00000   0.00001   0.00001   1.85582
   A67        2.31645   0.00000   0.00001  -0.00001   0.00001   2.31646
   A68        2.13762   0.00000  -0.00001   0.00000  -0.00001   2.13761
   A69        1.82911   0.00000  -0.00001   0.00001   0.00000   1.82911
   A70        1.90685  -0.00001   0.00000  -0.00002  -0.00002   1.90683
   A71        2.24152   0.00000  -0.00002   0.00000  -0.00002   2.24150
   A72        2.13482   0.00001   0.00002   0.00002   0.00004   2.13485
   A73        1.91312   0.00001   0.00000   0.00001   0.00001   1.91314
   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18656   0.00000   0.00000  -0.00001  -0.00001   2.18655
   A76        1.90371   0.00000   0.00000   0.00000   0.00000   1.90371
   A77        2.16955   0.00000  -0.00001   0.00002   0.00001   2.16956
   A78        2.20984   0.00000   0.00001  -0.00002  -0.00001   2.20983
   A79        1.87199   0.00000   0.00000   0.00000   0.00000   1.87200
   A80        2.22518  -0.00001  -0.00009  -0.00002  -0.00011   2.22507
   A81        2.18586   0.00001   0.00008   0.00002   0.00010   2.18596
   A82        1.98155   0.00001  -0.00001   0.00006   0.00005   1.98159
   A83        2.14044  -0.00001   0.00005  -0.00015  -0.00010   2.14034
   A84        2.14033   0.00000   0.00010   0.00016   0.00026   2.14059
   A85        2.74029   0.00000  -0.00008   0.00009   0.00001   2.74030
   A86        1.66776  -0.00001   0.00007  -0.00002   0.00004   1.66781
   A87        1.52352   0.00001   0.00001   0.00005   0.00006   1.52358
   A88        1.64866   0.00001  -0.00001  -0.00003  -0.00003   1.64863
   A89        1.52365  -0.00001   0.00009   0.00004   0.00013   1.52378
   A90        2.92702   0.00000  -0.00038  -0.00014  -0.00052   2.92650
    D1       -3.13740   0.00000   0.00012  -0.00011   0.00001  -3.13738
    D2        1.01707   0.00000   0.00016  -0.00012   0.00004   1.01710
    D3       -1.01395   0.00000   0.00010  -0.00007   0.00004  -1.01391
    D4        1.07153   0.00000   0.00013  -0.00009   0.00004   1.07158
    D5       -1.05719   0.00000   0.00016  -0.00010   0.00007  -1.05712
    D6       -3.08820   0.00000   0.00011  -0.00005   0.00007  -3.08814
    D7       -1.05999   0.00000   0.00013  -0.00011   0.00002  -1.05997
    D8        3.09447   0.00000   0.00016  -0.00012   0.00004   3.09451
    D9        1.06346   0.00000   0.00011  -0.00007   0.00004   1.06350
   D10       -0.06099   0.00000  -0.00030  -0.00018  -0.00048  -0.06147
   D11        3.06969   0.00000  -0.00043  -0.00026  -0.00069   3.06900
   D12        2.06641   0.00000  -0.00029  -0.00020  -0.00049   2.06591
   D13       -1.08609   0.00000  -0.00043  -0.00028  -0.00071  -1.08680
   D14       -2.18463   0.00000  -0.00026  -0.00025  -0.00051  -2.18514
   D15        0.94606   0.00000  -0.00039  -0.00033  -0.00072   0.94534
   D16        3.12676   0.00000  -0.00002  -0.00006  -0.00008   3.12668
   D17        0.00471  -0.00001  -0.00005  -0.00014  -0.00019   0.00452
   D18       -0.00563   0.00001   0.00010   0.00001   0.00010  -0.00553
   D19       -3.12768   0.00000   0.00006  -0.00007  -0.00001  -3.12769
   D20       -3.12499   0.00000   0.00009   0.00007   0.00017  -3.12482
   D21        0.02344   0.00000  -0.00002   0.00008   0.00006   0.02350
   D22        0.00799   0.00000  -0.00001   0.00001   0.00000   0.00799
   D23       -3.12676   0.00000  -0.00012   0.00002  -0.00011  -3.12687
   D24        0.00131  -0.00001  -0.00015  -0.00002  -0.00017   0.00114
   D25       -3.00090   0.00000   0.00022   0.00026   0.00047  -3.00042
   D26        3.12456   0.00000  -0.00011   0.00005  -0.00006   3.12450
   D27        0.12236   0.00001   0.00025   0.00033   0.00058   0.12294
   D28       -0.00754   0.00000  -0.00008  -0.00003  -0.00011  -0.00765
   D29        3.13288   0.00000   0.00014  -0.00008   0.00006   3.13294
   D30        3.12722   0.00000   0.00003  -0.00003   0.00000   3.12723
   D31       -0.01553   0.00000   0.00025  -0.00008   0.00017  -0.01537
   D32        0.00380   0.00001   0.00014   0.00003   0.00016   0.00397
   D33        2.95007   0.00000  -0.00030  -0.00032  -0.00062   2.94945
   D34       -3.13659   0.00000  -0.00009   0.00008  -0.00001  -3.13660
   D35       -0.19033   0.00000  -0.00053  -0.00026  -0.00079  -0.19112
   D36        0.27845  -0.00001   0.00021   0.00040   0.00061   0.27906
   D37        2.29299   0.00000   0.00026   0.00037   0.00063   2.29362
   D38       -1.05791   0.00000  -0.00011   0.00024   0.00013  -1.05779
   D39       -2.65898   0.00000   0.00068   0.00077   0.00146  -2.65752
   D40       -0.64445   0.00001   0.00074   0.00074   0.00148  -0.64296
   D41        2.28783   0.00000   0.00036   0.00061   0.00097   2.28881
   D42       -1.07244   0.00000  -0.00011   0.00022   0.00011  -1.07233
   D43        1.05611   0.00000  -0.00003   0.00012   0.00009   1.05619
   D44        3.08701   0.00000  -0.00004   0.00016   0.00012   3.08713
   D45        3.13678   0.00000  -0.00010   0.00023   0.00013   3.13691
   D46       -1.01786   0.00000  -0.00002   0.00012   0.00010  -1.01776
   D47        1.01304   0.00000  -0.00003   0.00017   0.00014   1.01318
   D48        1.05944   0.00000  -0.00011   0.00023   0.00012   1.05956
   D49       -3.09520   0.00000  -0.00003   0.00012   0.00009  -3.09510
   D50       -1.06430   0.00000  -0.00004   0.00017   0.00013  -1.06417
   D51        0.04899   0.00000   0.00016  -0.00026  -0.00010   0.04890
   D52       -3.08180   0.00000   0.00030  -0.00033  -0.00003  -3.08183
   D53       -2.07795   0.00000   0.00012  -0.00019  -0.00008  -2.07802
   D54        1.07444   0.00000   0.00025  -0.00026  -0.00001   1.07443
   D55        2.17242   0.00000   0.00011  -0.00017  -0.00007   2.17235
   D56       -0.95838   0.00000   0.00024  -0.00025   0.00000  -0.95838
   D57       -3.12724   0.00001   0.00018  -0.00001   0.00017  -3.12707
   D58       -0.00173  -0.00001   0.00031  -0.00032   0.00000  -0.00174
   D59        0.00526   0.00001   0.00006   0.00005   0.00011   0.00537
   D60        3.13076  -0.00001   0.00020  -0.00026  -0.00006   3.13070
   D61        3.12567   0.00000  -0.00007  -0.00001  -0.00008   3.12559
   D62       -0.02519   0.00000  -0.00008  -0.00010  -0.00019  -0.02538
   D63       -0.00738   0.00000   0.00004  -0.00007  -0.00003  -0.00741
   D64        3.12495   0.00000   0.00003  -0.00016  -0.00013   3.12481
   D65       -0.00131  -0.00001  -0.00014  -0.00001  -0.00016  -0.00147
   D66        3.02661  -0.00001   0.00004  -0.00025  -0.00021   3.02641
   D67       -3.12780   0.00000  -0.00027   0.00027   0.00001  -3.12779
   D68       -0.09988   0.00000  -0.00008   0.00004  -0.00004  -0.09992
   D69        0.00689   0.00000  -0.00013   0.00006  -0.00007   0.00682
   D70       -3.13472   0.00000   0.00006  -0.00014  -0.00009  -3.13481
   D71       -3.12546   0.00000  -0.00012   0.00015   0.00004  -3.12542
   D72        0.01612   0.00000   0.00007  -0.00005   0.00002   0.01614
   D73       -0.00340   0.00001   0.00016  -0.00003   0.00013  -0.00327
   D74       -2.98862   0.00001  -0.00006   0.00033   0.00027  -2.98835
   D75        3.13820   0.00001  -0.00003   0.00018   0.00015   3.13836
   D76        0.15299   0.00001  -0.00025   0.00054   0.00029   0.15328
   D77       -0.24229   0.00000  -0.00012   0.00011  -0.00002  -0.24231
   D78       -2.26033   0.00000  -0.00019   0.00014  -0.00005  -2.26039
   D79        1.09405   0.00001   0.00018   0.00027   0.00045   1.09451
   D80        2.73507   0.00000   0.00012  -0.00026  -0.00014   2.73493
   D81        0.71703   0.00000   0.00006  -0.00023  -0.00017   0.71685
   D82       -2.21177   0.00000   0.00043  -0.00009   0.00033  -2.21144
   D83       -1.05755   0.00000   0.00000   0.00009   0.00008  -1.05746
   D84        3.09643   0.00000   0.00003   0.00009   0.00012   3.09654
   D85        1.07219   0.00000   0.00004   0.00006   0.00011   1.07230
   D86        1.06767   0.00000  -0.00001   0.00010   0.00010   1.06777
   D87       -1.06154   0.00000   0.00003   0.00010   0.00013  -1.06141
   D88       -3.08577   0.00000   0.00004   0.00008   0.00012  -3.08566
   D89       -3.13797   0.00000  -0.00002   0.00006   0.00005  -3.13792
   D90        1.01601   0.00000   0.00002   0.00006   0.00008   1.01609
   D91       -1.00823   0.00000   0.00003   0.00004   0.00007  -1.00816
   D92       -0.08723   0.00000  -0.00083  -0.00067  -0.00150  -0.08874
   D93        3.05812   0.00000  -0.00073  -0.00072  -0.00145   3.05667
   D94        2.04408   0.00000  -0.00088  -0.00066  -0.00154   2.04254
   D95       -1.09375   0.00000  -0.00078  -0.00071  -0.00149  -1.09524
   D96       -2.21974   0.00000  -0.00087  -0.00067  -0.00154  -2.22128
   D97        0.92561   0.00000  -0.00077  -0.00072  -0.00149   0.92412
   D98       -3.13651   0.00000   0.00010  -0.00004   0.00007  -3.13645
   D99        0.00463   0.00000   0.00010   0.00002   0.00012   0.00475
   D100       0.00180   0.00000   0.00001   0.00001   0.00002   0.00182
   D101      -3.14024   0.00000   0.00001   0.00007   0.00007  -3.14016
   D102       3.13671   0.00000  -0.00015   0.00006  -0.00010   3.13661
   D103      -0.01295   0.00000   0.00009  -0.00007   0.00002  -0.01292
   D104      -0.00202   0.00000  -0.00008   0.00002  -0.00006  -0.00208
   D105       3.13150   0.00000   0.00017  -0.00011   0.00006   3.13156
   D106      -0.00095   0.00001   0.00005  -0.00003   0.00003  -0.00093
   D107      -3.12411   0.00001   0.00039   0.00011   0.00050  -3.12361
   D108       3.14105   0.00000   0.00006  -0.00008  -0.00002   3.14103
   D109       0.01790   0.00000   0.00040   0.00005   0.00045   0.01835
   D110       0.00151   0.00001   0.00011  -0.00003   0.00008   0.00159
   D111       3.12974   0.00000   0.00022  -0.00006   0.00016   3.12990
   D112      -3.13200   0.00001  -0.00014   0.00009  -0.00004  -3.13204
   D113      -0.00377   0.00000  -0.00003   0.00007   0.00004  -0.00373
   D114      -0.00034  -0.00001  -0.00010   0.00004  -0.00006  -0.00041
   D115       3.12334  -0.00001  -0.00043  -0.00009  -0.00052   3.12281
   D116      -3.12818   0.00000  -0.00022   0.00007  -0.00015  -3.12833
   D117      -0.00450   0.00000  -0.00055  -0.00006  -0.00061  -0.00511
   D118      -1.66445   0.00000   0.00070   0.00074   0.00144  -1.66302
   D119       1.11544   0.00001   0.00063   0.00082   0.00145   1.11689
   D120       2.82266   0.00000   0.00077   0.00078   0.00155   2.82421
   D121       1.49870   0.00000   0.00110   0.00089   0.00199   1.50069
   D122      -2.00459   0.00001   0.00103   0.00097   0.00200  -2.00258
   D123      -0.29737   0.00000   0.00117   0.00093   0.00210  -0.29526
   D124      -0.32079   0.00001   0.00071  -0.00011   0.00060  -0.32019
   D125      -3.07220   0.00001   0.00082  -0.00019   0.00063  -3.07157
   D126       1.49042   0.00001   0.00067  -0.00015   0.00052   1.49094
   D127       3.05307   0.00000  -0.00004  -0.00051  -0.00055   3.05252
   D128       0.30166  -0.00001   0.00007  -0.00059  -0.00052   0.30114
   D129      -1.41891   0.00000  -0.00008  -0.00055  -0.00063  -1.41954
         Item               Value     Threshold  Converged?
 Maximum Force            0.000042     0.000015     NO 
 RMS     Force            0.000007     0.000010     YES
 Maximum Displacement     0.007771     0.000060     NO 
 RMS     Displacement     0.001142     0.000040     NO 
 Predicted change in Energy=-8.390898D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.602694   -3.737917    2.304160
      3          6           0       -1.688109   -3.148891    1.264458
      4          6           0       -1.508876   -1.834660    0.876787
      5          7           0       -0.793360   -3.878037    0.466051
      6          6           0       -0.106064   -3.023637   -0.353039
      7          7           0       -0.521345   -1.764776   -0.130259
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.989787    4.853192    1.771663
     10          6           0       -0.391068    3.852909    0.820613
     11          6           0       -0.682583    2.514318    0.638855
     12          7           0        0.638798    4.118317   -0.095720
     13          6           0        0.948518    2.976197   -0.784157
     14          7           0        0.156306    1.976340   -0.360575
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345411   -0.345051    1.030024
     17          6           0        4.044467   -0.375060    0.271204
     18          6           0        2.743969   -0.035250    0.617788
     19          7           0        3.958539   -0.810467   -1.059767
     20          6           0        2.662422   -0.734991   -1.484120
     21          7           0        1.897005   -0.264113   -0.479989
     22          1           0       -4.032251   -3.116906    3.822720
     23          1           0       -4.026568   -2.062984    2.405859
     24          1           0       -2.705621   -1.968585    3.605865
     25          1           0       -3.311145   -4.428821    1.825160
     26          1           0       -2.013791   -4.337772    3.012531
     27          1           0       -2.005067   -0.960193    1.263249
     28          1           0       -0.677186   -4.886132    0.487307
     29          1           0        0.647098   -3.334093   -1.058224
     30          1           0       -2.885928    3.795348    2.128300
     31          1           0       -2.453197    4.965107    3.378366
     32          1           0       -1.607068    3.414360    3.317005
     33          1           0       -1.450896    5.674298    1.204379
     34          1           0       -0.192966    5.304581    2.379748
     35          1           0       -1.414465    1.922225    1.162569
     36          1           0        1.081466    5.021136   -0.234267
     37          1           0        1.711086    2.909757   -1.542831
     38          1           0        4.886693    1.321300    2.385379
     39          1           0        4.534178   -0.286368    3.070860
     40          1           0        6.204196    0.272939    2.927316
     41          1           0        5.731780   -1.370824    1.120426
     42          1           0        6.089149    0.215073    0.444661
     43          1           0        2.379288    0.346015    1.556785
     44          1           0        4.742014   -1.125908   -1.622304
     45          1           0        2.330502   -1.002748   -2.475009
     46          8           0       -1.878681    0.361583   -1.107532
     47          1           0       -2.498784   -0.368389   -1.296815
     48          1           0       -2.212614    1.237444   -1.380393
     49         27           0       -0.000488    0.053938   -0.583371
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547221   0.000000
     3  C    2.531537   1.504791   0.000000
     4  C    3.002424   2.618438   1.381889   0.000000
     5  N    3.877659   2.583016   1.403454   2.203646   0.000000
     6  C    4.758632   3.715382   2.266021   2.212243   1.368680
     7  N    4.388112   3.761874   2.285246   1.412177   2.212567
     8  C    6.996091   7.975767   7.504810   6.335216   8.482626
     9  C    7.981494   8.757407   8.048494   6.767394   8.830491
    10  C    7.503914   8.044429   7.134740   5.796645   7.749521
    11  C    6.315757   6.749112   5.785706   4.433168   6.395650
    12  N    8.486961   8.831030   7.750928   6.402828   8.142993
    13  C    8.081180   8.199277   6.976054   5.651714   7.181761
    14  N    6.762410   6.882269   5.684241   4.339080   5.988231
    15  C    9.117457   8.800876   7.806341   7.229547   7.576562
    16  C    9.257217   8.735407   7.575413   7.015958   7.105249
    17  C    8.259438   7.721818   6.445396   5.773802   5.976068
    18  C    7.100984   6.718661   5.454930   4.625111   5.225202
    19  N    8.625340   7.933206   6.538723   5.889978   5.858213
    20  C    7.811233   7.147733   5.684076   4.917609   5.062049
    21  N    6.798450   6.329778   4.921187   3.988418   4.603640
    22  H    1.094303   2.176077   3.469976   4.085352   4.726200
    23  H    1.097230   2.200718   2.819642   2.954483   4.184604
    24  H    1.096909   2.198992   2.812586   2.982953   4.142606
    25  H    2.177242   1.099406   2.141694   3.298069   2.913723
    26  H    2.176448   1.099283   2.138986   3.328950   2.861008
    27  H    2.834918   3.025955   2.211530   1.077150   3.258462
    28  H    4.363161   2.885643   2.154980   3.186673   1.014990
    29  H    5.814862   4.693597   3.298840   3.262022   2.166612
    30  H    6.531824   7.540638   7.099538   5.929548   8.125438
    31  H    7.675929   8.770341   8.419675   7.306604   9.457158
    32  H    6.322213   7.291927   6.877193   5.789346   7.872047
    33  H    8.746610   9.545991   8.826582   7.516325   9.603364
    34  H    8.597353   9.358379   8.656819   7.413452   9.399106
    35  H    5.331870   5.895110   5.079516   3.768921   5.874857
    36  H    9.471909   9.835530   8.755916   7.412574   9.121442
    37  H    8.842206   8.809064   7.492838   6.223520   7.508795
    38  H    9.200065   9.038428   8.029140   7.289666   7.935990
    39  H    8.263111   7.964670   7.083360   6.612841   6.933094
    40  H   10.024593   9.697247   8.761421   8.254582   8.500249
    41  H    9.410455   8.744588   7.631319   7.259587   7.020811
    42  H   10.240403   9.727898   8.513170   7.881505   8.007681
    43  H    6.670124   6.485154   5.370619   4.509497   5.394258
    44  H    9.509233   8.728370   7.332963   6.769151   6.525014
    45  H    8.134950   7.393107   5.893962   5.164052   5.164846
    46  O    5.368965   5.382354   4.241000   2.982911   4.650641
    47  H    5.010138   4.932701   3.866330   2.802572   4.281798
    48  H    6.027317   6.203411   5.148813   3.876587   5.620657
    49  Co   5.669284   5.430237   4.064560   2.823844   4.146126
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344180   0.000000
     8  C    8.086562   6.783723   0.000000
     9  C    8.206081   6.901757   1.547343   0.000000
    10  C    6.981802   5.699080   2.529799   1.504502   0.000000
    11  C    5.655543   4.350653   2.996711   2.616861   1.381970
    12  N    7.185300   5.996491   3.877642   2.584463   1.403827
    13  C    6.107046   5.006486   4.757078   3.716497   2.266804
    14  N    5.006861   3.808964   4.382234   3.759820   2.283930
    15  C    6.864719   6.618263   8.270359   7.746151   6.850938
    16  C    6.229467   6.146601   8.840780   8.228396   7.111534
    17  C    4.963018   4.789481   8.000346   7.411458   6.152361
    18  C    4.242128   3.770028   6.729930   6.258532   4.998737
    19  N    4.681729   4.673762   8.682498   8.036166   6.648458
    20  C    3.765867   3.609677   8.007501   7.427419   5.973645
    21  N    3.412238   2.867528   6.757839   6.292084   4.886380
    22  H    5.732418   5.457176   7.672413   8.774161   8.417196
    23  H    4.889246   4.336751   6.583398   7.580088   7.122335
    24  H    4.852191   4.332578   6.277822   7.269459   6.855988
    25  H    4.122092   4.324787   8.773287   9.568037   8.838722
    26  H    4.085760   4.327219   8.552037   9.330710   8.632785
    27  H    3.236727   2.188756   5.365010   5.923236   5.095770
    28  H    2.121616   3.185677   9.459663   9.828618   8.750074
    29  H    1.077461   2.165441   8.847203   8.815855   7.500721
    30  H    7.770665   6.450374   1.097137   2.200359   2.817390
    31  H    9.124277   7.831591   1.094312   2.176141   3.468639
    32  H    7.561087   6.315527   1.096938   2.199853   2.811219
    33  H    8.938020   7.614798   2.177503   1.099385   2.141955
    34  H    8.765551   7.508913   2.176738   1.099292   2.139509
    35  H    5.335778   4.007873   2.826956   3.023560   2.211745
    36  H    8.132816   6.973408   4.365239   2.888260   2.155431
    37  H    6.318449   5.369392   5.814619   4.696543   3.300674
    38  H    7.162752   6.715592   7.516521   6.883598   6.059067
    39  H    6.383382   6.163697   7.977482   7.656186   6.815811
    40  H    7.838847   7.663808   9.143654   8.606256   7.794350
    41  H    6.243661   6.389130   9.701572   9.183788   8.053977
    42  H    7.036066   6.924519   9.339071   8.566471   7.440996
    43  H    4.602060   3.964244   5.984212   5.631296   4.529363
    44  H    5.358756   5.507930   9.655131   8.951101   7.556785
    45  H    3.810984   3.769824   8.549779   7.959308   6.468808
    46  O    3.895015   2.705333   5.415636   5.408739   4.256770
    47  H    3.696778   2.687195   6.093662   6.241597   5.171588
    48  H    4.863108   3.665590   5.050731   4.950192   3.873385
    49  Co   3.087987   1.945333   5.677106   5.436703   4.068895
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204191   0.000000
    13  C    2.213321   1.369054   0.000000
    14  N    1.411388   2.211563   1.344149   0.000000
    15  C    6.568175   6.495495   5.995024   6.033678   0.000000
    16  C    6.683242   6.583401   5.801259   5.852302   1.542571
    17  C    5.552358   5.650102   4.682907   4.587595   2.551488
    18  C    4.271065   4.710940   3.775964   3.420481   3.093008
    19  N    5.956470   6.020214   4.845102   4.765726   3.874650
    20  C    5.123876   5.438503   4.147329   3.859313   4.792462
    21  N    3.952944   4.575635   3.389949   2.839705   4.458914
    22  H    7.284776   9.461571   9.119062   7.809297   9.959270
    23  H    5.937696   8.138305   7.766662   6.439389   9.545150
    24  H    5.743888   7.870022   7.554859   6.283766   8.327328
    25  H    7.518233   9.609651   8.932388   7.604389   9.769065
    26  H    7.372759   9.391639   8.756954   7.480319   8.606749
    27  H    3.769756   5.884563   5.330170   3.991437   7.430240
    28  H    7.402004   9.118763   8.128700   6.964707   8.082975
    29  H    6.233141   7.514313   6.323427   5.378503   6.799732
    30  H    2.951984   4.180223   4.884301   4.331106   8.846972
    31  H    4.079995   4.727235   5.731843   5.451780   9.045627
    32  H    2.972748   4.145619   4.852065   4.324579   7.569917
    33  H    3.300848   2.911727   4.122040   4.325168   8.672282
    34  H    3.325056   2.868274   4.090801   4.325338   7.390957
    35  H    1.077266   3.259141   3.237945   2.188656   6.958655
    36  H    3.187216   1.015004   2.121752   3.184754   6.840523
    37  H    3.262787   2.168997   1.077733   2.164795   5.924872
    38  H    5.957388   5.658955   5.319197   5.508712   1.096974
    39  H    6.401023   6.678508   6.193742   6.005028   1.097011
    40  H    7.595298   7.409408   6.978881   7.091458   1.094341
    41  H    7.514672   7.586050   6.738221   6.669542   2.169844
    42  H    7.154062   6.725598   5.963212   6.240922   2.170592
    43  H    3.862537   4.471056   3.800654   3.357958   2.980583
    44  H    6.913056   6.831453   5.649812   5.678435   4.321544
    45  H    5.580734   5.894759   4.538818   4.251226   5.843347
    46  O    3.019071   4.634060   3.864432   2.703064   7.940095
    47  H    3.918597   5.605138   4.830421   3.663850   8.604176
    48  H    2.837035   4.252101   3.656709   2.682867   8.415511
    49  Co   2.830647   4.143147   3.079047   1.941611   6.040456
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506373   0.000000
    18  C    2.652059   1.388124   0.000000
    19  N    2.550931   1.403014   2.211410   0.000000
    20  C    3.697486   2.262911   2.216823   1.365903   0.000000
    21  N    3.765395   2.277762   1.405291   2.210106   1.347542
    22  H   10.169704   9.239284   8.104650   9.644225   8.868750
    23  H    9.626952   8.517479   7.290341   8.794391   7.850993
    24  H    8.607552   7.695647   6.508796   8.217080   7.499707
    25  H    9.604446   8.541241   7.577970   8.617633   7.763969
    26  H    8.604069   7.740830   6.847099   8.043271   7.420705
    27  H    7.379860   6.158198   4.881136   6.401830   5.420721
    28  H    7.562250   6.533796   5.937372   6.363524   5.680799
    29  H    5.947209   4.697380   4.253028   4.163452   3.316361
    30  H    9.279228   8.298885   6.975017   8.844435   8.022328
    31  H    9.722694   8.966129   7.722363   9.703846   9.072180
    32  H    8.228026   7.454962   6.173905   8.245076   7.648298
    33  H    9.080350   8.225848   7.109143   8.743027   8.076287
    34  H    8.025816   7.393248   6.343806   8.152243   7.717458
    35  H    7.131202   5.989323   4.628290   6.424606   5.539564
    36  H    6.969622   6.176877   5.390450   6.554891   6.098734
    37  H    5.515585   4.418758   3.795812   4.373153   3.767317
    38  H    2.196392   2.838435   3.091257   4.156312   4.914136
    39  H    2.196943   2.843546   3.047207   4.203347   4.944955
    40  H    2.172359   3.484144   4.171579   4.702508   5.746378
    41  H    1.099847   2.135357   3.311106   2.865594   4.075402
    42  H    1.099789   2.135197   3.358998   2.802594   4.045402
    43  H    3.090782   2.223845   1.077066   3.267695   3.239729
    44  H    2.829959   2.153072   3.193702   1.014783   2.120522
    45  H    4.669849   3.297477   3.266864   2.165730   1.078761
    46  O    7.566768   6.125949   4.950060   5.953917   4.686781
    47  H    8.182061   6.728512   5.591345   6.476778   5.177599
    48  H    8.089384   6.669259   5.493650   6.509982   5.259966
    49  Co   5.598291   4.156441   2.997128   4.080201   2.919735
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.861795   0.000000
    23  H    6.830283   1.765865   0.000000
    24  H    6.386204   1.767941   1.787128   0.000000
    25  H    7.055730   2.496270   2.538942   3.096826   0.000000
    26  H    6.639782   2.494214   3.097415   2.538449   1.761042
    27  H    4.330078   3.913027   2.570636   2.644897   3.748728
    28  H    5.378214   5.050902   4.782193   4.727794   2.989435
    29  H    3.364729   6.765138   5.954725   5.904157   5.017970
    30  H    6.794030   7.208631   5.974793   5.953035   8.240731
    31  H    7.820223   8.246805   7.267415   6.942013   9.560042
    32  H    6.342464   6.985321   6.056853   5.501487   8.163637
    33  H    7.022127   9.529133   8.242765   8.108954  10.291692
    34  H    6.599729   9.367162   8.305311   7.792030  10.235708
    35  H    4.294636   6.270730   4.924504   4.772335   6.661246
    36  H    5.353442  10.432496   9.123981   8.828638  10.622521
    37  H    3.352260   9.904329   8.558094   8.355513   9.508990
    38  H    4.434197  10.065346   9.534150   8.363980  10.029072
    39  H    4.423088   9.053229   8.768407   7.451898   8.958838
    40  H    5.518157  10.820242  10.506996   9.212475  10.670661
    41  H    4.300191  10.280443   9.866954   8.816148   9.571964
    42  H    4.319569  11.178377  10.552894   9.597373  10.575304
    43  H    2.180207   7.631129   6.896318   5.950833   7.433177
    44  H    3.184596  10.516658   9.694960   9.138443   9.362030
    45  H    2.171084   9.198679   8.084511   7.954396   7.877665
    46  O    3.878287   6.406648   4.778688   5.322558   5.796602
    47  H    4.472252   6.009618   4.349204   5.161364   5.185920
    48  H    4.467031   7.024517   5.340315   5.948483   6.602189
    49  Co   1.926738   6.761879   5.442993   5.381268   6.070963
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803695   0.000000
    28  H    2.909289   4.216439   0.000000
    29  H    4.965757   4.249544   2.559535   0.000000
    30  H    8.227400   4.913186   9.107112   8.571181   0.000000
    31  H    9.320432   6.307433  10.419181   9.908172   1.765859
    32  H    7.768763   4.849024   8.818733   8.352576   1.787080
    33  H   10.189593   6.657856  10.612988   9.522188   2.538386
    34  H    9.833147   6.616470  10.376244   9.335526   3.097266
    35  H    6.555082   2.944024   6.881372   6.067194   2.570298
    36  H   10.378413   6.895327  10.087988   8.406988   4.777499
    37  H    9.335561   6.054783   8.402452   6.352368   5.949287
    38  H    8.946233   7.345798   8.549365   7.176716   8.160922
    39  H    7.700206   6.817861   7.415584   6.437962   8.520962
    40  H    9.423440   8.466507   8.939971   7.731529   9.781418
    41  H    8.507450   7.749053   7.337103   5.869832  10.098022
    42  H    9.642613   8.219956   8.473925   6.668670   9.808416
    43  H    6.584542   4.584203   6.153144   4.835489   6.320367
    44  H    8.799924   7.340095   6.925133   4.686428   9.821980
    45  H    7.752958   5.724819   5.736042   3.205667   8.451232
    46  O    6.251168   2.717291   5.614768   4.476607   4.824510
    47  H    5.878918   2.673559   5.187612   4.330001   5.405367
    48  H    7.100728   3.444057   6.583618   5.401916   4.393990
    49  Co   6.022541   2.908059   5.099859   3.481897   5.447667
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767629   0.000000
    33  H    2.496754   3.097563   0.000000
    34  H    2.494218   2.539895   1.760844   0.000000
    35  H    3.904849   2.627767   3.752483   3.796566   0.000000
    36  H    5.054512   4.735132   2.984825   2.921916   4.217117
    37  H    6.766379   5.906164   5.018762   4.974658   4.250115
    38  H    8.254534   6.886055   7.778714   6.455191   6.446780
    39  H    8.746197   7.174321   8.650689   7.354063   6.626146
    40  H    9.857501   8.428298   9.525945   8.157262   7.992401
    41  H   10.594157   9.032255  10.061394   9.013853   7.868594
    42  H   10.204956   8.815756   9.339840   8.313401   7.728777
    43  H    6.928714   5.329555   6.571538   5.646339   4.127034
    44  H   10.671374   9.236972   9.622115   9.040003   7.412751
    45  H    9.631254   8.280261   8.509983   8.349788   5.984331
    46  O    6.453354   5.382356   5.809723   6.279808   2.793646
    47  H    7.092642   6.032552   6.623300   7.142583   3.531462
    48  H    6.049722   5.212600   5.191044   5.895697   2.751840
    49  Co   6.769839   5.393187   6.073565   6.032112   2.922009
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562554   0.000000
    38  H    5.918706   5.295140   0.000000
    39  H    7.142457   6.282612   1.782904   0.000000
    40  H    7.667029   6.864624   1.768776   1.767028   0.000000
    41  H    8.019836   6.448434   3.092218   2.532684   2.487969
    42  H    6.973958   5.511705   2.536932   3.092944   2.485993
    43  H    5.171941   4.077608   2.815107   2.708483   4.063694
    44  H    7.287827   5.047716   4.698009   4.772192   4.979337
    45  H    6.547381   4.069439   5.963110   6.010495   6.768899
    46  O    5.588963   4.423698   7.674097   7.681378   9.034421
    47  H    6.556995   5.341326   8.423709   8.279243   9.695176
    48  H    5.145959   4.268306   8.036680   8.225257   9.504173
    49  Co   5.095641   3.464932   5.856980   5.833730   7.132389
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760523   0.000000
    43  H    3.791721   3.875182   0.000000
    44  H    2.926122   2.808086   4.225593   0.000000
    45  H    4.962995   4.912737   4.251694   2.560793   0.000000
    46  O    8.116905   8.118934   5.022861   6.805235   4.631265
    47  H    8.636557   8.782128   5.696402   7.287588   5.011244
    48  H    8.727574   8.561270   5.523335   7.349204   5.182331
    49  Co   6.147501   6.177904   3.213862   4.996273   3.182514
                   46         47         48         49
    46  O    0.000000
    47  H    0.976327   0.000000
    48  H    0.976267   1.633272   0.000000
    49  Co   1.974083   2.632270   2.632382   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.618107    1.949271    1.916762
      2          6           0       -5.020339    0.578112    1.323445
      3          6           0       -3.932490   -0.007583    0.464409
      4          6           0       -2.708328    0.516992    0.095809
      5          7           0       -3.970797   -1.273740   -0.139797
      6          6           0       -2.808376   -1.490095   -0.829184
      7          7           0       -2.013766   -0.412615   -0.708962
      8          6           0        1.840039    4.629746    1.687217
      9          6           0        3.041998    3.978214    0.962599
     10          6           0        2.629620    2.776111    0.157354
     11          6           0        1.375488    2.235422   -0.053954
     12          7           0        3.501358    1.936248   -0.553584
     13          6           0        2.787996    0.933100   -1.152848
     14          7           0        1.483322    1.088353   -0.869197
     15          6           0        2.615424   -3.520759    2.856350
     16          6           0        2.291625   -4.197686    1.508592
     17          6           0        1.619015   -3.281857    0.519645
     18          6           0        1.152134   -1.977753    0.610328
     19          7           0        1.332421   -3.674428   -0.796485
     20          6           0        0.719327   -2.648515   -1.457778
     21          7           0        0.595923   -1.597880   -0.623028
     22          1           0       -5.432469    2.337229    2.536280
     23          1           0       -4.425630    2.687974    1.128611
     24          1           0       -3.728985    1.864515    2.553541
     25          1           0       -5.939998    0.689200    0.731347
     26          1           0       -5.257981   -0.119032    2.139496
     27          1           0       -2.292077    1.472482    0.367887
     28          1           0       -4.744687   -1.927799   -0.080608
     29          1           0       -2.586063   -2.391919   -1.375271
     30          1           0        1.086782    4.987458    0.974226
     31          1           0        2.180953    5.494988    2.263978
     32          1           0        1.367033    3.930801    2.387941
     33          1           0        3.520653    4.718298    0.305474
     34          1           0        3.799931    3.682755    1.701979
     35          1           0        0.433056    2.585897    0.332684
     36          1           0        4.506768    2.057887   -0.621333
     37          1           0        3.222749    0.151127   -1.753695
     38          1           0        3.296525   -2.670740    2.726275
     39          1           0        1.706230   -3.169315    3.359625
     40          1           0        3.103852   -4.238124    3.522989
     41          1           0        1.645699   -5.069879    1.686698
     42          1           0        3.219726   -4.585811    1.064158
     43          1           0        1.181299   -1.313673    1.457805
     44          1           0        1.554252   -4.580186   -1.196707
     45          1           0        0.405015   -2.691454   -2.488840
     46          8           0       -0.909240    1.717619   -1.958341
     47          1           0       -1.839114    1.782780   -2.248686
     48          1           0       -0.342020    2.433395   -2.303340
     49         27           0       -0.176924    0.105271   -1.085959
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020611      0.1784613      0.1198092
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2218743762 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52351.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000034    0.000108   -0.000218 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.52D-05 Max=4.90D-04 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.23D-06 Max=2.86D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.26D-06 Max=2.99D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=7.04D-07 Max=5.02D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=6.17D-07 Max=3.63D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.05D-07 Max=3.47D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.78D-07 Max=2.68D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=5.37D-07 Max=2.75D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=4.04D-07 Max=1.30D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=3.11D-07 Max=1.90D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.74D-07 Max=2.31D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=2.28D-07 Max=1.77D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=1.46D-07 Max=8.56D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=1.42D-07 Max=1.20D-05 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.13D-08 Max=3.70D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.50D-08 Max=2.42D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.34D-08 Max=1.99D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=2.83D-08 Max=1.95D-06 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.36D-08 Max=1.22D-06 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.78D-08 Max=7.94D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=6.58D-09 Max=3.89D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=5.41D-09 Max=4.29D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=3.79D-09 Max=1.90D-07 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=2.84D-09 Max=9.83D-08 NDo=     1
 Linear equations converged to 1.812D-08 1.812D-07 after    23 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -2.88D-06 DF=  0.00D+00 DXR=  2.88D-06 DFR=  0.00D+00 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.54405941     a.u. after    2 cycles
            Convg  =    0.3564D-06                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52351.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000004191    0.000024477    0.000007774
      3        6          -0.000004000   -0.000024227   -0.000004864
      4        6           0.000024612    0.000007336   -0.000001810
      5        7          -0.000003447    0.000003897    0.000008852
      6        6           0.000015230    0.000009530   -0.000017810
      7        7          -0.000040560    0.000002513    0.000021347
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000012021   -0.000000635    0.000009121
     10        6           0.000008935   -0.000010554    0.000000389
     11        6          -0.000025600    0.000005705   -0.000001994
     12        7           0.000011452   -0.000002980    0.000005470
     13        6           0.000006395    0.000002240    0.000019091
     14        7          -0.000011165    0.000005151   -0.000041357
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004171    0.000007181    0.000002711
     17        6          -0.000000098   -0.000002845   -0.000007306
     18        6           0.000004768   -0.000001514    0.000008073
     19        7          -0.000005924    0.000000401   -0.000000369
     20        6           0.000009118   -0.000006898    0.000002951
     21        7          -0.000012215   -0.000009249   -0.000004134
     22        1          -0.000002644   -0.000000493    0.000000965
     23        1          -0.000004990    0.000002652   -0.000001700
     24        1          -0.000002083    0.000003912    0.000001955
     25        1          -0.000003042   -0.000005489   -0.000001103
     26        1           0.000001694   -0.000004719    0.000000450
     27        1          -0.000007815   -0.000001678   -0.000003014
     28        1           0.000000631   -0.000001129   -0.000006077
     29        1           0.000004313   -0.000002728    0.000004612
     30        1          -0.000005369   -0.000001399   -0.000002927
     31        1          -0.000001506   -0.000000895    0.000000220
     32        1           0.000000114   -0.000003781    0.000003959
     33        1          -0.000002721    0.000005174   -0.000005939
     34        1           0.000003366    0.000001247   -0.000001061
     35        1           0.000007047   -0.000001099    0.000009437
     36        1          -0.000000370    0.000000006   -0.000001084
     37        1          -0.000006784    0.000001552   -0.000008091
     38        1           0.000000359    0.000000859    0.000000558
     39        1           0.000001432    0.000000258    0.000000648
     40        1           0.000000561   -0.000000318    0.000000894
     41        1           0.000000046   -0.000001977    0.000002298
     42        1          -0.000001944   -0.000002664   -0.000000354
     43        1          -0.000000254   -0.000002994    0.000001078
     44        1           0.000000758    0.000003573   -0.000001036
     45        1          -0.000002017    0.000000973   -0.000000281
     46        8           0.000009211   -0.000000622   -0.000005387
     47        1          -0.000005294   -0.000010292    0.000003280
     48        1           0.000008471    0.000002992    0.000008431
     49       27           0.000020281    0.000015839    0.000001946
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000041357 RMS     0.000008596

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000027140 RMS     0.000004426
 Search for a local minimum.
 Step number  54 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
                                                     54
 DE= -1.36D-07 DEPred=-8.39D-08 R= 1.62D+00
 Trust test= 1.62D+00 RLast= 6.90D-03 DXMaxT set to 6.87D-01
 ITU=  0  0  0  1  1  1  1  1  1  1  1  0 -1 -1  0  0  1  0  0 -1
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  0
 ITU=  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00123   0.00164   0.00195   0.00231   0.00238
     Eigenvalues ---    0.00254   0.00281   0.00361   0.00570   0.00821
     Eigenvalues ---    0.01140   0.01275   0.01462   0.01475   0.01494
     Eigenvalues ---    0.01773   0.01843   0.01859   0.01901   0.01943
     Eigenvalues ---    0.02044   0.02089   0.02174   0.02233   0.02259
     Eigenvalues ---    0.02357   0.03326   0.03490   0.03964   0.04050
     Eigenvalues ---    0.04107   0.04430   0.04477   0.04677   0.04746
     Eigenvalues ---    0.04958   0.05205   0.05313   0.05327   0.05346
     Eigenvalues ---    0.05377   0.05443   0.05479   0.05570   0.05628
     Eigenvalues ---    0.05662   0.06511   0.09242   0.09343   0.09510
     Eigenvalues ---    0.09571   0.09995   0.11400   0.11746   0.12024
     Eigenvalues ---    0.12897   0.13000   0.13282   0.13593   0.15905
     Eigenvalues ---    0.15953   0.15962   0.15988   0.15994   0.15999
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16013   0.16029
     Eigenvalues ---    0.16040   0.16052   0.16075   0.16156   0.16175
     Eigenvalues ---    0.16291   0.16355   0.16450   0.18729   0.21752
     Eigenvalues ---    0.22131   0.22430   0.22807   0.22959   0.23462
     Eigenvalues ---    0.23538   0.23829   0.24261   0.24403   0.25259
     Eigenvalues ---    0.25714   0.27436   0.27917   0.28034   0.30342
     Eigenvalues ---    0.31793   0.32203   0.32280   0.33715   0.33721
     Eigenvalues ---    0.33755   0.33840   0.33972   0.34017   0.34030
     Eigenvalues ---    0.34047   0.34106   0.34186   0.34201   0.34251
     Eigenvalues ---    0.34337   0.34406   0.36019   0.36115   0.36198
     Eigenvalues ---    0.36333   0.36371   0.36411   0.38937   0.39642
     Eigenvalues ---    0.40030   0.42723   0.42812   0.42910   0.45255
     Eigenvalues ---    0.45433   0.45453   0.45574   0.45605   0.45876
     Eigenvalues ---    0.47451   0.49462   0.49730   0.50364   0.50819
     Eigenvalues ---    0.54310   0.54758   0.549681000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    54   53   52   51   50
 RFO step:  Lambda=-1.42929867D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.68998   -0.72347   -0.08710    0.12047    0.00012
 Iteration  1 RMS(Cart)=  0.00088225 RMS(Int)=  0.00000023
 Iteration  2 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00001   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00001   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644  -0.00001   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
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   R10        2.66863  -0.00001  -0.00004  -0.00002  -0.00006   2.66857
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   R20        2.07291   0.00001   0.00001   0.00000   0.00001   2.07292
   R21        2.84310   0.00001   0.00001   0.00002   0.00003   2.84313
   R22        2.07754   0.00001   0.00001   0.00001   0.00002   2.07756
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   A17        2.22899   0.00000  -0.00004   0.00000  -0.00004   2.22895
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   A29        1.91532   0.00000   0.00001   0.00000   0.00001   1.91533
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   A39        1.85748   0.00000   0.00001  -0.00001   0.00000   1.85748
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   A42        1.82557   0.00000   0.00000   0.00001   0.00001   1.82558
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   A44        2.22906   0.00000  -0.00002   0.00001  -0.00002   2.22905
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   A48        2.18307   0.00000   0.00001  -0.00001   0.00000   2.18307
   A49        1.90578   0.00000   0.00001   0.00000   0.00001   1.90580
   A50        2.17182   0.00000   0.00001  -0.00001   0.00000   2.17182
   A51        2.20558   0.00000  -0.00002   0.00001  -0.00001   2.20557
   A52        1.86494   0.00000  -0.00001   0.00001   0.00000   1.86494
   A53        1.99397  -0.00001  -0.00016   0.00000  -0.00017   1.99380
   A54        2.41574   0.00001   0.00015  -0.00002   0.00013   2.41587
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   A59        1.87870   0.00000   0.00001   0.00000   0.00001   1.87872
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   A62        1.90688   0.00000  -0.00002  -0.00001  -0.00003   1.90685
   A63        1.90795   0.00000   0.00002   0.00001   0.00003   1.90797
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   A65        1.90293   0.00000  -0.00001   0.00001   0.00000   1.90293
   A66        1.85582   0.00000   0.00001   0.00000   0.00001   1.85583
   A67        2.31646   0.00000   0.00001  -0.00001  -0.00001   2.31645
   A68        2.13761   0.00000  -0.00001   0.00002   0.00001   2.13762
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   A71        2.24150   0.00000  -0.00001   0.00000  -0.00001   2.24149
   A72        2.13485   0.00000   0.00003  -0.00001   0.00001   2.13487
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   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18655   0.00000  -0.00001   0.00001   0.00000   2.18655
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   D91       -1.00816   0.00000   0.00003  -0.00002   0.00001  -1.00815
   D92       -0.08874   0.00000  -0.00039  -0.00065  -0.00103  -0.08977
   D93        3.05667   0.00000  -0.00043  -0.00055  -0.00098   3.05569
   D94        2.04254   0.00000  -0.00041  -0.00066  -0.00107   2.04147
   D95       -1.09524   0.00000  -0.00045  -0.00056  -0.00101  -1.09625
   D96       -2.22128   0.00000  -0.00041  -0.00065  -0.00106  -2.22234
   D97        0.92412   0.00000  -0.00045  -0.00056  -0.00101   0.92312
   D98       -3.13645   0.00000  -0.00002   0.00006   0.00005  -3.13640
   D99        0.00475   0.00000  -0.00002   0.00003   0.00001   0.00476
   D100       0.00182   0.00000   0.00002  -0.00002   0.00000   0.00182
   D101      -3.14016   0.00000   0.00002  -0.00005  -0.00004  -3.14020
   D102       3.13661   0.00000  -0.00002  -0.00005  -0.00007   3.13655
   D103      -0.01292   0.00000   0.00002  -0.00007  -0.00005  -0.01298
   D104      -0.00208   0.00000  -0.00005   0.00003  -0.00003  -0.00211
   D105       3.13156   0.00000  -0.00001   0.00000  -0.00001   3.13155
   D106      -0.00093   0.00000   0.00002   0.00001   0.00003  -0.00090
   D107      -3.12361   0.00000   0.00029  -0.00004   0.00026  -3.12335
   D108       3.14103   0.00000   0.00003   0.00004   0.00006   3.14109
   D109       0.01835   0.00000   0.00029   0.00000   0.00029   0.01864
   D110       0.00159   0.00000   0.00007  -0.00002   0.00005   0.00163
   D111       3.12990   0.00000   0.00007   0.00001   0.00008   3.12998
   D112      -3.13204   0.00000   0.00003   0.00000   0.00003  -3.13201
   D113      -0.00373   0.00000   0.00003   0.00003   0.00006  -0.00367
   D114      -0.00041   0.00000  -0.00006   0.00001  -0.00005  -0.00045
   D115       3.12281   0.00000  -0.00032   0.00005  -0.00027   3.12254
   D116      -3.12833   0.00000  -0.00006  -0.00002  -0.00008  -3.12841
   D117      -0.00511   0.00000  -0.00032   0.00002  -0.00030  -0.00542
   D118      -1.66302   0.00000   0.00079   0.00033   0.00112  -1.66190
   D119       1.11689   0.00000   0.00082   0.00026   0.00108   1.11797
   D120       2.82421   0.00000   0.00076   0.00043   0.00119   2.82540
   D121       1.50069   0.00000   0.00110   0.00028   0.00138   1.50207
   D122      -2.00258   0.00000   0.00114   0.00021   0.00134  -2.00124
   D123      -0.29526   0.00000   0.00107   0.00039   0.00145  -0.29381
   D124      -0.32019   0.00000   0.00017   0.00021   0.00038  -0.31981
   D125      -3.07157   0.00000   0.00017   0.00030   0.00047  -3.07110
   D126       1.49094   0.00000   0.00022   0.00010   0.00033   1.49126
   D127       3.05252   0.00000  -0.00029  -0.00029  -0.00058   3.05194
   D128       0.30114   0.00000  -0.00029  -0.00021  -0.00050   0.30065
   D129      -1.41954   0.00000  -0.00024  -0.00040  -0.00064  -1.42017
         Item               Value     Threshold  Converged?
 Maximum Force            0.000027     0.000015     NO 
 RMS     Force            0.000004     0.000010     YES
 Maximum Displacement     0.004907     0.000060     NO 
 RMS     Displacement     0.000882     0.000040     NO 
 Predicted change in Energy=-4.350594D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.602013   -3.737789    2.304703
      3          6           0       -1.687481   -3.148681    1.265009
      4          6           0       -1.508925   -1.834479    0.876875
      5          7           0       -0.791934   -3.877571    0.467261
      6          6           0       -0.104836   -3.023052   -0.351881
      7          7           0       -0.521091   -1.764385   -0.129817
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990179    4.853379    1.771366
     10          6           0       -0.391432    3.853182    0.820217
     11          6           0       -0.682844    2.514578    0.638401
     12          7           0        0.638326    4.118756   -0.096196
     13          6           0        0.948073    2.976722   -0.784754
     14          7           0        0.156032    1.976747   -0.361154
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345439   -0.344889    1.029955
     17          6           0        4.044562   -0.374567    0.270994
     18          6           0        2.743919   -0.035551    0.617827
     19          7           0        3.958871   -0.808703   -1.060407
     20          6           0        2.662757   -0.733302   -1.484762
     21          7           0        1.897099   -0.263640   -0.480243
     22          1           0       -4.032085   -3.116972    3.822829
     23          1           0       -4.026852   -2.063634    2.405542
     24          1           0       -2.706101   -1.967951    3.605682
     25          1           0       -3.310042   -4.429197    1.825776
     26          1           0       -2.012974   -4.337156    3.013389
     27          1           0       -2.005928   -0.960208    1.262735
     28          1           0       -0.675099   -4.885582    0.488952
     29          1           0        0.648864   -3.333301   -1.056582
     30          1           0       -2.886002    3.795165    2.128525
     31          1           0       -2.453193    4.965037    3.378446
     32          1           0       -1.606764    3.414459    3.316925
     33          1           0       -1.451625    5.674345    1.204135
     34          1           0       -0.193297    5.304989    2.379206
     35          1           0       -1.414454    1.922334    1.162330
     36          1           0        1.080827    5.021650   -0.234794
     37          1           0        1.710468    2.910443   -1.543617
     38          1           0        4.886877    1.321364    2.385486
     39          1           0        4.534033   -0.286333    3.070734
     40          1           0        6.204148    0.272692    2.927412
     41          1           0        5.731595   -1.370753    1.120293
     42          1           0        6.089340    0.215148    0.444728
     43          1           0        2.379051    0.344638    1.557189
     44          1           0        4.742496   -1.123312   -1.623202
     45          1           0        2.330975   -1.000281   -2.475908
     46          8           0       -1.878523    0.361537   -1.107914
     47          1           0       -2.498652   -0.368533   -1.296730
     48          1           0       -2.212658    1.237358   -1.380643
     49         27           0       -0.000430    0.054242   -0.583480
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547204   0.000000
     3  C    2.531522   1.504786   0.000000
     4  C    3.002378   2.618420   1.381904   0.000000
     5  N    3.877651   2.583045   1.403455   2.203653   0.000000
     6  C    4.758597   3.715398   2.266027   2.212241   1.368686
     7  N    4.388033   3.761841   2.285231   1.412146   2.212558
     8  C    6.996091   7.975565   7.504529   6.335014   8.482073
     9  C    7.981600   8.757318   8.048329   6.767323   8.830033
    10  C    7.504125   8.044452   7.134681   5.796679   7.749163
    11  C    6.316033   6.749212   5.785710   4.433235   6.395370
    12  N    8.487265   8.831161   7.750994   6.403012   8.142750
    13  C    8.081592   8.199543   6.976262   5.652035   7.181678
    14  N    6.762839   6.882552   5.684449   4.339382   5.988151
    15  C    9.117457   8.800203   7.805610   7.229520   7.574858
    16  C    9.257299   8.734915   7.574858   7.016026   7.103789
    17  C    8.259730   7.721670   6.445160   5.774049   5.975052
    18  C    7.100816   6.717969   5.454148   4.624925   5.223604
    19  N    8.626305   7.934022   6.539446   5.890846   5.858487
    20  C    7.812280   7.148761   5.685056   4.918622   5.062777
    21  N    6.798821   6.329901   4.921238   3.988772   4.603168
    22  H    1.094307   2.176058   3.469959   4.085312   4.726196
    23  H    1.097243   2.200710   2.819716   2.954538   4.184734
    24  H    1.096917   2.199024   2.812554   2.982857   4.142508
    25  H    2.177232   1.099418   2.141701   3.298029   2.913884
    26  H    2.176460   1.099292   2.138983   3.328986   2.860931
    27  H    2.834819   3.025883   2.211522   1.077149   3.258461
    28  H    4.363199   2.885720   2.154995   3.186687   1.014991
    29  H    5.814826   4.693618   3.298845   3.262020   2.166616
    30  H    6.531606   7.540364   7.099234   5.929238   8.125011
    31  H    7.675864   8.770077   8.419345   7.306362   9.456559
    32  H    6.322390   7.291760   6.876895   5.789194   7.871356
    33  H    8.746545   9.545832   8.826388   7.516171   9.602983
    34  H    8.597651   9.358381   8.656706   7.413493   9.398580
    35  H    5.332054   5.895109   5.079399   3.768827   5.874483
    36  H    9.472208   9.835655   8.755984   7.412768   9.121198
    37  H    8.842692   8.809429   7.493159   6.223950   7.508847
    38  H    9.200251   9.037977   8.028634   7.289824   7.934570
    39  H    8.262982   7.963824   7.082437   6.612648   6.931160
    40  H   10.024474   9.696401   8.760547   8.254475   8.498364
    41  H    9.410313   8.743838   7.630508   7.259436   7.019046
    42  H   10.240584   9.727530   8.512764   7.881710   8.006422
    43  H    6.669209   6.483516   5.368923   4.508629   5.391673
    44  H    9.510504   8.729590   7.334063   6.770258   6.525786
    45  H    8.136395   7.394766   5.895598   5.165450   5.166585
    46  O    5.369281   5.382737   4.241331   2.983031   4.651009
    47  H    5.010021   4.932837   3.866488   2.802341   4.282277
    48  H    6.027438   6.203665   5.149041   3.876572   5.621006
    49  Co   5.669533   5.430408   4.064698   2.824085   4.146044
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344180   0.000000
     8  C    8.085896   6.783252   0.000000
     9  C    8.205496   6.901402   1.547331   0.000000
    10  C    6.981299   5.698810   2.529817   1.504519   0.000000
    11  C    5.655094   4.350384   2.996758   2.616879   1.381970
    12  N    7.184921   5.996393   3.877648   2.584470   1.403832
    13  C    6.106822   5.006544   4.757099   3.716506   2.266801
    14  N    5.006608   3.808948   4.382294   3.759848   2.283936
    15  C    6.863013   6.617751   8.270359   7.746602   6.851472
    16  C    6.227963   6.146236   8.840732   8.228714   7.111925
    17  C    4.961849   4.789303   8.000200   7.411556   6.152524
    18  C    4.240389   3.769367   6.730072   6.259056   4.999363
    19  N    4.681780   4.674333   8.681985   8.035622   6.647936
    20  C    3.766423   3.610526   8.006990   7.426797   5.973009
    21  N    3.411535   2.867521   6.757700   6.292059   4.886388
    22  H    5.732391   5.457104   7.672448   8.774291   8.417427
    23  H    4.889383   4.336814   6.584117   7.580807   7.123079
    24  H    4.852022   4.332397   6.277223   7.269089   6.855808
    25  H    4.122230   4.324790   8.773436   9.568225   8.838961
    26  H    4.085695   4.327194   8.551456   9.330309   8.632557
    27  H    3.236736   2.188754   5.365156   5.923533   5.096189
    28  H    2.121607   3.185665   9.459051   9.828083   8.749639
    29  H    1.077461   2.165453   8.846367   8.815071   7.500009
    30  H    7.770159   6.449924   1.097145   2.200346   2.817430
    31  H    9.123578   7.831095   1.094312   2.176139   3.468662
    32  H    7.560256   6.314994   1.096943   2.199868   2.811238
    33  H    8.937546   7.614462   2.177503   1.099395   2.141970
    34  H    8.764868   7.508575   2.176742   1.099292   2.139497
    35  H    5.335239   4.007448   2.827000   3.023567   2.211739
    36  H    8.132449   6.973337   4.365231   2.888263   2.155438
    37  H    6.318380   5.369609   5.814641   4.696553   3.300674
    38  H    7.161308   6.715260   7.516662   6.884190   6.059762
    39  H    6.381460   6.162989   7.977336   7.656495   6.816202
    40  H    7.837026   7.663235   9.143720   8.606828   7.794989
    41  H    6.241900   6.388568   9.701404   9.184005   8.054253
    42  H    7.034795   6.924338   9.339189   8.566957   7.441552
    43  H    4.599520   3.962927   5.984849   5.632613   4.530848
    44  H    5.359281   5.508767   9.654437   8.950279   7.555991
    45  H    3.812646   3.771244   8.549062   7.958312   6.467769
    46  O    3.895252   2.705336   5.415941   5.408886   4.256843
    47  H    3.697237   2.687162   6.093705   6.241560   5.171530
    48  H    4.863368   3.665573   5.050986   4.950276   3.873395
    49  Co   3.087762   1.945328   5.676967   5.436600   4.068808
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204203   0.000000
    13  C    2.213331   1.369050   0.000000
    14  N    1.411412   2.211564   1.344141   0.000000
    15  C    6.568623   6.496274   5.995899   6.034291   0.000000
    16  C    6.683566   6.584015   5.801990   5.852787   1.542570
    17  C    5.552523   5.650419   4.683373   4.587913   2.551497
    18  C    4.271567   4.711860   3.777047   3.421243   3.093056
    19  N    5.956145   6.019600   4.844619   4.765424   3.874623
    20  C    5.123435   5.437730   4.146617   3.858825   4.792450
    21  N    3.952969   4.575740   3.390180   2.839864   4.458953
    22  H    7.285077   9.461884   9.119479   7.809738   9.959153
    23  H    5.938451   8.139074   7.767435   6.440171   9.545585
    24  H    5.743814   7.870013   7.555045   6.283967   8.327588
    25  H    7.518513   9.609947   8.932751   7.604765   9.768243
    26  H    7.372657   9.391558   8.757082   7.480474   8.605789
    27  H    3.770210   5.885121   5.330830   3.992092   7.431162
    28  H    7.401672   9.118420   8.128519   6.964554   8.080701
    29  H    6.232503   7.513695   6.322958   5.378021   6.797278
    30  H    2.951996   4.180308   4.884380   4.331180   8.846959
    31  H    4.080042   4.727242   5.731862   5.451839   9.045597
    32  H    2.972862   4.145583   4.852069   4.324666   7.569674
    33  H    3.300789   2.911805   4.122062   4.325150   8.672907
    34  H    3.325125   2.868163   4.090745   4.325367   7.391481
    35  H    1.077268   3.259150   3.237962   2.188696   6.958713
    36  H    3.187227   1.015004   2.121747   3.184752   6.841473
    37  H    3.262798   2.168995   1.077735   2.164781   5.926071
    38  H    5.958008   5.659889   5.320227   5.509488   1.096972
    39  H    6.401339   6.679131   6.194467   6.005520   1.097011
    40  H    7.595807   7.410317   6.979848   7.092120   1.094343
    41  H    7.514854   7.586563   6.738829   6.669883   2.169827
    42  H    7.154535   6.726390   5.964105   6.241540   2.170604
    43  H    3.863679   4.473006   3.802665   3.359410   2.980659
    44  H    6.912553   6.830464   5.648975   5.677920   4.321489
    45  H    5.579987   5.893440   4.537507   4.250324   5.843328
    46  O    3.019080   4.634091   3.864359   2.702955   7.940123
    47  H    3.918446   5.605147   4.830400   3.663740   8.604031
    48  H    2.836928   4.252102   3.656596   2.682676   8.415654
    49  Co   2.830536   4.143155   3.079133   1.941632   6.040449
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506381   0.000000
    18  C    2.652064   1.388127   0.000000
    19  N    2.550943   1.403013   2.211412   0.000000
    20  C    3.697492   2.262908   2.216827   1.365897   0.000000
    21  N    3.765415   2.277775   1.405307   2.210111   1.347543
    22  H   10.169688   9.239510   8.104408   9.645179   8.869798
    23  H    9.627365   8.518037   7.290568   8.795421   7.852077
    24  H    8.607903   7.696133   6.508776   8.218156   7.500774
    25  H    9.603762   8.540934   7.577183   8.618302   7.764897
    26  H    8.603397   7.740580   6.846207   8.044173   7.421831
    27  H    7.380746   6.159136   4.881798   6.403029   5.421886
    28  H    7.560254   6.532377   5.935409   6.363578   5.681395
    29  H    5.944919   4.695458   4.250653   4.162902   3.316489
    30  H    9.279198   8.298783   6.975142   8.844048   8.021944
    31  H    9.722623   8.965961   7.722492   9.703302   9.071649
    32  H    8.227761   7.454656   6.173827   8.244539   7.647806
    33  H    9.080836   8.226066   7.109800   8.742513   8.075658
    34  H    8.026157   7.393332   6.344372   8.151605   7.716751
    35  H    7.131197   5.989248   4.628376   6.424309   5.539237
    36  H    6.970383   6.177273   5.391486   6.554220   6.097901
    37  H    5.516654   4.419514   3.797202   4.372740   3.766590
    38  H    2.196393   2.838443   3.091619   4.156027   4.913978
    39  H    2.196949   2.843574   3.046990   4.203571   4.945098
    40  H    2.172356   3.484152   4.171616   4.702487   5.746368
    41  H    1.099852   2.135363   3.310807   2.865990   4.075588
    42  H    1.099782   2.135197   3.359264   2.802249   4.045239
    43  H    3.090773   2.223844   1.077067   3.267696   3.239739
    44  H    2.829969   2.153069   3.193703   1.014783   2.120515
    45  H    4.669862   3.297479   3.266867   2.165731   1.078763
    46  O    7.566713   6.125861   4.950033   5.953729   4.686567
    47  H    8.181918   6.728406   5.591150   6.476821   5.177698
    48  H    8.089457   6.669258   5.493800   6.509738   5.259659
    49  Co   5.598284   4.156436   2.997107   4.080220   2.919777
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.862134   0.000000
    23  H    6.830880   1.765856   0.000000
    24  H    6.386620   1.767947   1.787141   0.000000
    25  H    7.055771   2.496297   2.538864   3.096859   0.000000
    26  H    6.639854   2.494164   3.097432   2.538576   1.761045
    27  H    4.330912   3.912930   2.570542   2.644842   3.748547
    28  H    5.377535   5.050948   4.782358   4.727742   2.989701
    29  H    3.363491   6.765112   5.954887   5.903954   5.018158
    30  H    6.793940   7.208454   5.975266   5.952132   8.240849
    31  H    7.820076   8.246772   7.268092   6.941321   9.560157
    32  H    6.342236   6.985536   6.057801   5.501115   8.163799
    33  H    7.022161   9.529091   8.243270   8.108381  10.291827
    34  H    6.599684   9.367484   8.306229   7.791925  10.235954
    35  H    4.294521   6.270953   4.925256   4.772069   6.661484
    36  H    5.353581  10.432801   9.124747   8.828624  10.622814
    37  H    3.352670   9.904816   8.558863   8.355842   9.509398
    38  H    4.434345  10.065419   9.534840   8.364316  10.028544
    39  H    4.423051   9.052985   8.768695   7.452083   8.957831
    40  H    5.518192  10.819984  10.507337   9.212658  10.669638
    41  H    4.300090  10.280196   9.867078   8.816377   9.570944
    42  H    4.319687  11.178454  10.553434   9.597778  10.574763
    43  H    2.180232   7.630107   6.896019   5.950056   7.431515
    44  H    3.184600  10.517947   9.696207   9.139816   9.363102
    45  H    2.171075   9.200163   8.085867   7.955769   7.879278
    46  O    3.878161   6.407033   4.779241   5.322536   5.797147
    47  H    4.472167   6.009593   4.349205   5.160893   5.186269
    48  H    4.466969   7.024715   5.340697   5.948188   6.602667
    49  Co   1.926738   6.762129   5.443503   5.381356   6.071183
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803763   0.000000
    28  H    2.909203   4.216444   0.000000
    29  H    4.965659   4.249556   2.559517   0.000000
    30  H    8.226774   4.913013   9.106682   8.570602   0.000000
    31  H    9.319756   6.307520  10.418516   9.907303   1.765850
    32  H    7.768184   4.849407   8.817942   8.351508   1.787088
    33  H   10.189144   6.657926  10.612565   9.521585   2.538356
    34  H    9.832821   6.617011  10.375592   9.334555   3.097268
    35  H    6.554835   2.944312   6.880974   6.066511   2.570308
    36  H   10.378321   6.895889  10.087632   8.406374   4.777580
    37  H    9.335846   6.055506   8.402396   6.352051   5.949361
    38  H    8.945449   7.346898   8.547431   7.174573   8.161089
    39  H    7.699075   6.818655   7.413078   6.435315   8.520757
    40  H    9.422271   8.467381   8.937444   7.728944   9.781455
    41  H    8.506568   7.749716   7.334734   5.867242  10.097832
    42  H    9.642042   8.220947   8.472132   6.666648   9.808591
    43  H    6.582522   4.584471   6.150135   4.832451   6.320866
    44  H    8.801314   7.341421   6.925763   4.686462   9.821448
    45  H    7.754806   5.726062   5.737808   3.207330   8.450678
    46  O    6.251474   2.717208   5.615199   4.476846   4.824868
    47  H    5.879028   2.672773   5.188230   4.330632   5.405441
    48  H    7.100887   3.443760   6.584061   5.402244   4.394318
    49  Co   6.022638   2.908546   5.099720   3.481502   5.447569
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767631   0.000000
    33  H    2.496775   3.097585   0.000000
    34  H    2.494229   2.539943   1.760854   0.000000
    35  H    3.904893   2.627870   3.752428   3.796625   0.000000
    36  H    5.054504   4.735073   2.984935   2.921758   4.217124
    37  H    6.766398   5.906177   5.018777   4.974606   4.250134
    38  H    8.254633   6.885928   7.779502   6.455810   6.447019
    39  H    8.746022   7.173970   8.651125   7.354504   6.626063
    40  H    9.857540   8.428094   9.526720   8.157931   7.992492
    41  H   10.593972   9.031885  10.061763   9.014140   7.868431
    42  H   10.205050   8.815619   9.340540   8.313857   7.728930
    43  H    6.929333   5.329840   6.573014   5.647811   4.127435
    44  H   10.670633   9.236304   9.621284   9.039047   7.412366
    45  H    9.630511   8.279652   8.508901   8.348683   5.983869
    46  O    6.453672   5.382693   5.809797   6.279945   2.793824
    47  H    7.092694   6.032604   6.623214   7.142550   3.531365
    48  H    6.049990   5.212871   5.191060   5.895753   2.751915
    49  Co   6.769698   5.393007   6.073475   6.032002   2.921829
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562550   0.000000
    38  H    5.919798   5.296471   0.000000
    39  H    7.143236   6.283640   1.782906   0.000000
    40  H    7.668153   6.865930   1.768784   1.767013   0.000000
    41  H    8.020518   6.449381   3.092209   2.532655   2.487950
    42  H    6.974914   5.512954   2.536962   3.092955   2.486003
    43  H    5.174073   4.079873   2.815894   2.707930   4.063748
    44  H    7.286704   5.046851   4.697538   4.772528   4.979291
    45  H    6.545923   4.067918   5.962870   6.010692   6.768884
    46  O    5.588984   4.423530   7.674357   7.681256   9.034452
    47  H    6.557016   5.341285   8.423806   8.278898   9.695013
    48  H    5.145958   4.268102   8.037051   8.225219   9.504343
    49  Co   5.095669   3.465101   5.857143   5.833577   7.132381
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760526   0.000000
    43  H    3.791173   3.875640   0.000000
    44  H    2.926826   2.807454   4.225593   0.000000
    45  H    4.963278   4.912503   4.251705   2.560796   0.000000
    46  O    8.116626   8.119050   5.022948   6.805012   4.630964
    47  H    8.636168   8.782196   5.696092   7.287695   5.011473
    48  H    8.727432   8.561546   5.523731   7.348861   5.181817
    49  Co   6.147321   6.178058   3.213833   4.996298   3.182570
                   46         47         48         49
    46  O    0.000000
    47  H    0.976327   0.000000
    48  H    0.976263   1.633316   0.000000
    49  Co   1.974005   2.632219   2.632335   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.619002    1.948966    1.915739
      2          6           0       -5.020629    0.577458    1.322863
      3          6           0       -3.932509   -0.008063    0.464061
      4          6           0       -2.708611    0.517016    0.095246
      5          7           0       -3.970048   -1.274568   -0.139464
      6          6           0       -2.807450   -1.490631   -0.828654
      7          7           0       -2.013518   -0.412587   -0.709018
      8          6           0        1.839169    4.629544    1.688110
      9          6           0        3.041293    3.978460    0.963387
     10          6           0        2.629239    2.776426    0.157842
     11          6           0        1.375220    2.235637   -0.053878
     12          7           0        3.501260    1.936801   -0.553038
     13          6           0        2.788164    0.933699   -1.152686
     14          7           0        1.483409    1.088709   -0.869314
     15          6           0        2.614351   -3.521048    2.856781
     16          6           0        2.291072   -4.197811    1.508817
     17          6           0        1.619034   -3.281803    0.519637
     18          6           0        1.151351   -1.977998    0.610534
     19          7           0        1.334015   -3.673824   -0.796999
     20          6           0        0.721022   -2.647909   -1.458368
     21          7           0        0.596208   -1.597764   -0.623210
     22          1           0       -5.433505    2.336710    2.535213
     23          1           0       -4.426994    2.687552    1.127345
     24          1           0       -3.729769    1.864883    2.552465
     25          1           0       -5.940325    0.687970    0.730693
     26          1           0       -5.258026   -0.119542    2.139121
     27          1           0       -2.292999    1.472941    0.366770
     28          1           0       -4.743551   -1.929060   -0.079982
     29          1           0       -2.584557   -2.392651   -1.374183
     30          1           0        1.085883    4.987299    0.975160
     31          1           0        2.179858    5.494714    2.265112
     32          1           0        1.366245    3.930330    2.388630
     33          1           0        3.519805    4.718808    0.306439
     34          1           0        3.799276    3.682983    1.702709
     35          1           0        0.432687    2.585800    0.332806
     36          1           0        4.506660    2.058627   -0.620596
     37          1           0        3.223141    0.151979   -1.753704
     38          1           0        3.295620   -2.671106    2.727093
     39          1           0        1.704981   -3.169539    3.359693
     40          1           0        3.102374   -4.238545    3.523578
     41          1           0        1.644924   -5.069915    1.686581
     42          1           0        3.219300   -4.586048    1.064761
     43          1           0        1.179257   -1.314375    1.458414
     44          1           0        1.556760   -4.579245   -1.197475
     45          1           0        0.407726   -2.690488   -2.489756
     46          8           0       -0.909029    1.717462   -1.958752
     47          1           0       -1.838968    1.782678   -2.248882
     48          1           0       -0.341886    2.433437   -2.303452
     49         27           0       -0.176713    0.105374   -1.086067
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020500      0.1784666      0.1198129
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2194992034 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000031    0.000086   -0.000056 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.09D-05 Max=3.32D-04 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=8.87D-07 Max=2.44D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=9.61D-07 Max=2.73D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=6.24D-07 Max=4.78D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=7.73D-07 Max=5.21D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=6.79D-07 Max=4.24D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=5.68D-07 Max=2.71D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=3.98D-07 Max=2.61D-05 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.52D-07 Max=1.39D-05 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=2.20D-07 Max=1.24D-05 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=2.11D-07 Max=1.78D-05 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.71D-07 Max=1.15D-05 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=9.70D-08 Max=2.89D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=7.07D-08 Max=4.01D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=6.72D-08 Max=3.25D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=5.41D-08 Max=2.41D-06 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=3.45D-08 Max=1.10D-06 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.73D-08 Max=9.69D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.50D-08 Max=8.05D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=1.17D-08 Max=6.41D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=5.90D-09 Max=2.96D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=5.52D-09 Max=2.89D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     0 RMS=3.45D-09 Max=9.93D-08 NDo=     1
 Linear equations converged to 1.438D-08 1.438D-07 after    22 iterations.
     Minimum is close to point  2 DX=  4.38D-06 DF=  0.00D+00 DXR=  4.38D-06 DFR=  0.00D+00 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.54405940     a.u. after    2 cycles
            Convg  =    0.4247D-06                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002695    0.000006156    0.000002417
      3        6           0.000006322   -0.000009560   -0.000005179
      4        6           0.000000587   -0.000002633   -0.000003636
      5        7          -0.000000469    0.000004454    0.000009835
      6        6          -0.000002029    0.000000519   -0.000016070
      7        7          -0.000000635    0.000006941    0.000014751
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000929   -0.000001092    0.000001338
     10        6           0.000003277   -0.000003491    0.000002235
     11        6          -0.000003400    0.000005678    0.000001366
     12        7           0.000000090    0.000000135    0.000001661
     13        6           0.000007516    0.000000383    0.000012850
     14        7          -0.000014563    0.000001174   -0.000026065
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000742   -0.000000198    0.000001671
     17        6          -0.000000998    0.000001608   -0.000003331
     18        6           0.000003162   -0.000005067   -0.000000614
     19        7          -0.000000470   -0.000005093    0.000003105
     20        6          -0.000002398   -0.000001780   -0.000005321
     21        7          -0.000000321   -0.000005787    0.000014996
     22        1          -0.000001154    0.000000470    0.000000267
     23        1           0.000001282   -0.000000409    0.000002585
     24        1          -0.000002542   -0.000001697   -0.000001773
     25        1           0.000000943   -0.000000637    0.000002720
     26        1          -0.000001243    0.000000244   -0.000002272
     27        1          -0.000000762    0.000001430   -0.000001197
     28        1          -0.000000757   -0.000000598   -0.000003193
     29        1           0.000002852    0.000000090    0.000003187
     30        1          -0.000001870   -0.000001078   -0.000000392
     31        1          -0.000000223    0.000000052    0.000000288
     32        1           0.000000365   -0.000000822    0.000001260
     33        1          -0.000000293    0.000000664   -0.000002760
     34        1           0.000001487    0.000002589    0.000000559
     35        1           0.000002294   -0.000000362    0.000001899
     36        1           0.000000230   -0.000000100    0.000000517
     37        1          -0.000003247    0.000001455   -0.000003331
     38        1          -0.000000227   -0.000000020    0.000000341
     39        1           0.000000529    0.000000039    0.000000296
     40        1           0.000000041   -0.000000112    0.000000334
     41        1          -0.000000097    0.000000413   -0.000000273
     42        1           0.000000255   -0.000000462   -0.000000160
     43        1          -0.000000216    0.000001199   -0.000000654
     44        1           0.000000377    0.000001473   -0.000000525
     45        1           0.000000190    0.000002640   -0.000001127
     46        8           0.000000422   -0.000007771    0.000008577
     47        1          -0.000006387   -0.000004797   -0.000005035
     48        1           0.000005823    0.000001232    0.000003109
     49       27           0.000007669    0.000012890   -0.000005913
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026065 RMS     0.000004612

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000009197 RMS     0.000002216
 Search for a local minimum.
 Step number  55 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55
 DE=  1.32D-08 DEPred=-4.35D-08 R=-3.05D-01
 Trust test=-3.05D-01 RLast= 4.89D-03 DXMaxT set to 3.43D-01
 ITU= -1  0  0  0  1  1  1  1  1  1  1  1  0 -1 -1  0  0  1  0  0
 ITU= -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00114   0.00163   0.00194   0.00231   0.00238
     Eigenvalues ---    0.00260   0.00271   0.00361   0.00575   0.00795
     Eigenvalues ---    0.01192   0.01267   0.01463   0.01473   0.01512
     Eigenvalues ---    0.01743   0.01779   0.01850   0.01863   0.01917
     Eigenvalues ---    0.01957   0.02073   0.02156   0.02235   0.02248
     Eigenvalues ---    0.02280   0.03285   0.03503   0.03965   0.04053
     Eigenvalues ---    0.04126   0.04439   0.04481   0.04707   0.04755
     Eigenvalues ---    0.05113   0.05209   0.05310   0.05333   0.05352
     Eigenvalues ---    0.05378   0.05440   0.05562   0.05576   0.05630
     Eigenvalues ---    0.05657   0.06629   0.08869   0.09320   0.09393
     Eigenvalues ---    0.09566   0.09974   0.11483   0.11776   0.12030
     Eigenvalues ---    0.12851   0.13004   0.13238   0.13512   0.15893
     Eigenvalues ---    0.15941   0.15953   0.15974   0.15992   0.15997
     Eigenvalues ---    0.16003   0.16004   0.16006   0.16010   0.16016
     Eigenvalues ---    0.16033   0.16054   0.16075   0.16110   0.16167
     Eigenvalues ---    0.16289   0.16340   0.16528   0.18035   0.21888
     Eigenvalues ---    0.22091   0.22231   0.22822   0.22951   0.23436
     Eigenvalues ---    0.23540   0.23567   0.24190   0.24468   0.25291
     Eigenvalues ---    0.25722   0.27455   0.27903   0.28035   0.30540
     Eigenvalues ---    0.31762   0.32272   0.32362   0.33713   0.33716
     Eigenvalues ---    0.33764   0.33850   0.33942   0.34017   0.34029
     Eigenvalues ---    0.34043   0.34103   0.34183   0.34203   0.34249
     Eigenvalues ---    0.34301   0.34414   0.36010   0.36102   0.36198
     Eigenvalues ---    0.36332   0.36368   0.36415   0.39071   0.39721
     Eigenvalues ---    0.39946   0.42816   0.42874   0.43014   0.45215
     Eigenvalues ---    0.45415   0.45447   0.45572   0.45598   0.45819
     Eigenvalues ---    0.47459   0.49455   0.49623   0.50383   0.50796
     Eigenvalues ---    0.54311   0.54775   0.549681000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    55   54   53   52   51
 RFO step:  Lambda=-4.17647417D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.28572   -0.19513   -0.20777    0.10585    0.01132
 Iteration  1 RMS(Cart)=  0.00032986 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00000   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00000   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92379   0.00000  -0.00001   0.00001  -0.00001   2.92379
    R2        2.06794   0.00000   0.00001   0.00000   0.00000   2.06794
    R3        2.07349   0.00000   0.00001  -0.00001   0.00000   2.07349
    R4        2.07287   0.00000   0.00000  -0.00001  -0.00001   2.07287
    R5        2.84363   0.00000   0.00000   0.00001   0.00001   2.84364
    R6        2.07760   0.00000   0.00001  -0.00001   0.00000   2.07760
    R7        2.07736   0.00000   0.00001  -0.00001   0.00000   2.07736
    R8        2.61142   0.00000   0.00001   0.00000   0.00001   2.61143
    R9        2.65215   0.00000   0.00000  -0.00001  -0.00001   2.65214
   R10        2.66857   0.00000  -0.00003   0.00000  -0.00003   2.66854
   R11        2.03552   0.00000   0.00000   0.00000   0.00000   2.03552
   R12        2.58644   0.00000   0.00001   0.00001   0.00002   2.58646
   R13        1.91805   0.00000   0.00000   0.00000   0.00000   1.91806
   R14        2.54013   0.00000   0.00000   0.00000   0.00000   2.54013
   R15        2.03611   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.67614   0.00000   0.00000  -0.00005  -0.00005   3.67609
   R17        2.92403   0.00000  -0.00001   0.00001  -0.00001   2.92403
   R18        2.07330   0.00000   0.00001   0.00000   0.00001   2.07331
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
   R20        2.07292   0.00000   0.00001   0.00000   0.00001   2.07293
   R21        2.84313   0.00000   0.00001  -0.00001   0.00000   2.84313
   R22        2.07756   0.00000   0.00001   0.00000   0.00001   2.07756
   R23        2.07736   0.00000   0.00000   0.00000   0.00001   2.07737
   R24        2.61154   0.00000   0.00000  -0.00001  -0.00001   2.61153
   R25        2.65286   0.00000   0.00000  -0.00001   0.00000   2.65285
   R26        2.66718   0.00000   0.00002   0.00000   0.00002   2.66721
   R27        2.03574   0.00000   0.00000   0.00000   0.00000   2.03574
   R28        2.58713   0.00000   0.00000   0.00000   0.00000   2.58713
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54006   0.00000  -0.00001   0.00001   0.00000   2.54006
   R31        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R32        3.66915   0.00000   0.00001   0.00002   0.00003   3.66918
   R33        2.91503   0.00000   0.00000   0.00000   0.00000   2.91503
   R34        2.07298   0.00000   0.00000   0.00000   0.00000   2.07298
   R35        2.07305   0.00000   0.00000   0.00000   0.00000   2.07305
   R36        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R37        2.84665   0.00000   0.00001   0.00000   0.00001   2.84666
   R38        2.07842   0.00000   0.00001   0.00000   0.00000   2.07842
   R39        2.07829   0.00000  -0.00001   0.00000   0.00000   2.07828
   R40        2.62318   0.00000   0.00000   0.00000   0.00000   2.62318
   R41        2.65131   0.00000   0.00000   0.00000   0.00000   2.65131
   R42        2.65565   0.00000   0.00002  -0.00001   0.00001   2.65566
   R43        2.03536   0.00000   0.00000   0.00000   0.00000   2.03536
   R44        2.58117   0.00000  -0.00001   0.00001   0.00000   2.58117
   R45        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R46        2.54649   0.00000   0.00000   0.00000   0.00000   2.54649
   R47        2.03857   0.00000   0.00000   0.00000   0.00000   2.03857
   R48        3.64101   0.00000   0.00000   0.00002   0.00002   3.64103
   R49        1.84499   0.00001   0.00000   0.00001   0.00001   1.84500
   R50        1.84487   0.00000   0.00000   0.00000   0.00000   1.84487
   R51        3.73033   0.00000  -0.00002   0.00001  -0.00002   3.73031
    A1        1.91538   0.00000   0.00000   0.00001   0.00001   1.91538
    A2        1.94634   0.00000   0.00000   0.00001   0.00001   1.94635
    A3        1.94434   0.00000   0.00003  -0.00001   0.00002   1.94436
    A4        1.87390   0.00000  -0.00002   0.00000  -0.00002   1.87389
    A5        1.87753   0.00000  -0.00001   0.00000  -0.00001   1.87753
    A6        1.90373   0.00000   0.00000  -0.00001  -0.00001   1.90372
    A7        1.95617   0.00000   0.00001   0.00002   0.00003   1.95620
    A8        1.91181   0.00000  -0.00001   0.00000  -0.00001   1.91180
    A9        1.91088   0.00000   0.00002  -0.00001   0.00001   1.91089
   A10        1.91412   0.00000   0.00000   0.00001   0.00001   1.91413
   A11        1.91051   0.00000   0.00000  -0.00001  -0.00001   1.91050
   A12        1.85774   0.00000  -0.00002  -0.00001  -0.00003   1.85771
   A13        2.27168   0.00000  -0.00003  -0.00001  -0.00004   2.27164
   A14        2.18611   0.00001   0.00004   0.00001   0.00005   2.18616
   A15        1.82535   0.00000   0.00000   0.00000  -0.00001   1.82534
   A16        1.91539   0.00000   0.00000   0.00000   0.00000   1.91540
   A17        2.22895   0.00000  -0.00002   0.00001  -0.00001   2.22894
   A18        2.13868   0.00000   0.00002  -0.00001   0.00001   2.13869
   A19        1.91375   0.00000   0.00000   0.00001   0.00001   1.91376
   A20        2.18595   0.00000   0.00002   0.00000   0.00002   2.18597
   A21        2.18346   0.00000  -0.00001  -0.00001  -0.00002   2.18343
   A22        1.90740   0.00000   0.00000  -0.00001  -0.00001   1.90739
   A23        2.16860   0.00000  -0.00001   0.00001   0.00000   2.16860
   A24        2.20719   0.00000   0.00002   0.00000   0.00001   2.20720
   A25        1.86285   0.00000   0.00001   0.00000   0.00001   1.86286
   A26        1.98218   0.00001   0.00008   0.00002   0.00010   1.98228
   A27        2.42490  -0.00001  -0.00011  -0.00001  -0.00012   2.42478
   A28        1.94578   0.00000   0.00000   0.00001   0.00000   1.94579
   A29        1.91533   0.00000   0.00001   0.00000   0.00000   1.91534
   A30        1.94533   0.00000   0.00002  -0.00001   0.00001   1.94534
   A31        1.87401   0.00000  -0.00001   0.00000  -0.00001   1.87400
   A32        1.90374   0.00000   0.00000   0.00000   0.00000   1.90374
   A33        1.87701   0.00000  -0.00001   0.00000  -0.00001   1.87700
   A34        1.95431  -0.00001   0.00000  -0.00002  -0.00002   1.95429
   A35        1.91205   0.00000   0.00000   0.00000   0.00000   1.91205
   A36        1.91112   0.00000   0.00002   0.00001   0.00003   1.91114
   A37        1.91483   0.00000  -0.00002  -0.00001  -0.00003   1.91480
   A38        1.91154   0.00000  -0.00001   0.00003   0.00002   1.91156
   A39        1.85748   0.00000   0.00000   0.00000   0.00000   1.85748
   A40        2.26945   0.00000   0.00000  -0.00001  -0.00001   2.26944
   A41        2.18811   0.00000   0.00000   0.00001   0.00001   2.18813
   A42        1.82558   0.00000   0.00000   0.00000   0.00000   1.82558
   A43        1.91447   0.00000   0.00000   0.00001   0.00001   1.91447
   A44        2.22905   0.00000  -0.00001   0.00000  -0.00002   2.22903
   A45        2.13955   0.00000   0.00001  -0.00001   0.00001   2.13956
   A46        1.91397   0.00000   0.00000   0.00000   0.00000   1.91396
   A47        2.18611   0.00000   0.00000   0.00000   0.00000   2.18611
   A48        2.18307   0.00000   0.00000   0.00000   0.00000   2.18307
   A49        1.90580   0.00000   0.00001   0.00000   0.00001   1.90581
   A50        2.17182   0.00000   0.00000  -0.00001   0.00000   2.17182
   A51        2.20557   0.00000  -0.00001   0.00000  -0.00001   2.20555
   A52        1.86494   0.00000  -0.00001  -0.00001  -0.00002   1.86492
   A53        1.99380   0.00000  -0.00004  -0.00005  -0.00009   1.99371
   A54        2.41587   0.00001   0.00003   0.00003   0.00006   2.41593
   A55        1.94633   0.00000   0.00001   0.00000   0.00001   1.94634
   A56        1.94707   0.00000   0.00000   0.00000   0.00000   1.94707
   A57        1.91586   0.00000   0.00000   0.00000   0.00000   1.91586
   A58        1.89732   0.00000   0.00000   0.00000   0.00000   1.89732
   A59        1.87872   0.00000   0.00000   0.00001   0.00000   1.87872
   A60        1.87593   0.00000   0.00000  -0.00001  -0.00001   1.87592
   A61        1.98289   0.00000   0.00001   0.00001   0.00002   1.98291
   A62        1.90685   0.00000  -0.00001   0.00000  -0.00001   1.90684
   A63        1.90797   0.00000   0.00001   0.00000   0.00000   1.90797
   A64        1.90308   0.00000   0.00000   0.00000   0.00000   1.90308
   A65        1.90293   0.00000  -0.00001   0.00000  -0.00001   1.90292
   A66        1.85583   0.00000   0.00000  -0.00001   0.00000   1.85583
   A67        2.31645   0.00000   0.00000   0.00000   0.00000   2.31646
   A68        2.13762   0.00000   0.00000  -0.00001  -0.00001   2.13761
   A69        1.82911   0.00000   0.00000   0.00000   0.00000   1.82911
   A70        1.90682   0.00000   0.00000   0.00000   0.00000   1.90682
   A71        2.24149   0.00000   0.00000   0.00000   0.00000   2.24149
   A72        2.13487   0.00000   0.00000   0.00000   0.00000   2.13487
   A73        1.91314   0.00000   0.00000   0.00000   0.00000   1.91314
   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18655   0.00000   0.00000   0.00000   0.00000   2.18654
   A76        1.90372   0.00000   0.00001  -0.00001   0.00000   1.90372
   A77        2.16957   0.00000   0.00001   0.00000   0.00001   2.16957
   A78        2.20981   0.00000  -0.00001   0.00001  -0.00001   2.20981
   A79        1.87199   0.00000  -0.00001   0.00001   0.00000   1.87198
   A80        2.22502   0.00001  -0.00001   0.00005   0.00004   2.22506
   A81        2.18601  -0.00001   0.00002  -0.00006  -0.00004   2.18597
   A82        1.98168   0.00000   0.00004  -0.00001   0.00004   1.98172
   A83        2.14037   0.00001   0.00002   0.00001   0.00002   2.14040
   A84        2.14064  -0.00001  -0.00005   0.00002  -0.00003   2.14061
   A85        2.74022   0.00000   0.00000   0.00006   0.00007   2.74029
   A86        1.66780  -0.00001  -0.00001  -0.00002  -0.00003   1.66777
   A87        1.52362   0.00000   0.00001  -0.00001   0.00000   1.52363
   A88        1.64874   0.00000   0.00005   0.00000   0.00006   1.64879
   A89        1.52373  -0.00001  -0.00006   0.00002  -0.00004   1.52369
   A90        2.92627   0.00001  -0.00001   0.00001   0.00000   2.92627
    D1       -3.13725   0.00000   0.00003  -0.00008  -0.00005  -3.13730
    D2        1.01724   0.00000   0.00003  -0.00010  -0.00008   1.01716
    D3       -1.01376   0.00000   0.00004  -0.00008  -0.00004  -1.01380
    D4        1.07177   0.00000   0.00005  -0.00009  -0.00004   1.07173
    D5       -1.05693   0.00000   0.00005  -0.00012  -0.00007  -1.05700
    D6       -3.08793   0.00000   0.00007  -0.00010  -0.00003  -3.08796
    D7       -1.05981   0.00000   0.00004  -0.00008  -0.00004  -1.05985
    D8        3.09467   0.00000   0.00004  -0.00011  -0.00007   3.09460
    D9        1.06367   0.00000   0.00005  -0.00008  -0.00003   1.06364
   D10       -0.06160   0.00000  -0.00011  -0.00007  -0.00018  -0.06178
   D11        3.06869   0.00000  -0.00019  -0.00005  -0.00024   3.06845
   D12        2.06578   0.00000  -0.00012  -0.00004  -0.00016   2.06562
   D13       -1.08711   0.00000  -0.00020  -0.00002  -0.00022  -1.08734
   D14       -2.18530   0.00000  -0.00014  -0.00006  -0.00020  -2.18550
   D15        0.94499   0.00000  -0.00022  -0.00004  -0.00026   0.94473
   D16        3.12658   0.00000  -0.00004   0.00000  -0.00004   3.12654
   D17        0.00425   0.00000  -0.00015   0.00006  -0.00009   0.00416
   D18       -0.00548   0.00000   0.00002  -0.00001   0.00001  -0.00547
   D19       -3.12781   0.00000  -0.00008   0.00004  -0.00004  -3.12785
   D20       -3.12467   0.00000   0.00006  -0.00005   0.00002  -3.12465
   D21        0.02364   0.00000   0.00007   0.00004   0.00011   0.02375
   D22        0.00800   0.00000   0.00000  -0.00003  -0.00003   0.00797
   D23       -3.12688   0.00000   0.00001   0.00005   0.00006  -3.12682
   D24        0.00104   0.00000  -0.00004   0.00005   0.00001   0.00105
   D25       -3.00012   0.00000   0.00009  -0.00001   0.00008  -3.00004
   D26        3.12456   0.00000   0.00006   0.00000   0.00006   3.12462
   D27        0.12340   0.00000   0.00019  -0.00006   0.00012   0.12353
   D28       -0.00772   0.00000  -0.00003   0.00006   0.00004  -0.00768
   D29        3.13287   0.00000  -0.00007   0.00001  -0.00006   3.13281
   D30        3.12717   0.00000  -0.00003  -0.00002  -0.00005   3.12712
   D31       -0.01543   0.00000  -0.00007  -0.00007  -0.00015  -0.01557
   D32        0.00407   0.00000   0.00004  -0.00007  -0.00003   0.00404
   D33        2.94910   0.00000  -0.00011   0.00003  -0.00009   2.94901
   D34       -3.13649   0.00000   0.00008  -0.00001   0.00007  -3.13642
   D35       -0.19146   0.00000  -0.00007   0.00008   0.00001  -0.19145
   D36        0.27936   0.00000   0.00004   0.00001   0.00005   0.27941
   D37        2.29412   0.00000   0.00017   0.00003   0.00020   2.29432
   D38       -1.05752   0.00001   0.00016   0.00004   0.00020  -1.05732
   D39       -2.65674   0.00000   0.00021  -0.00008   0.00012  -2.65661
   D40       -0.64197   0.00000   0.00034  -0.00007   0.00027  -0.64170
   D41        2.28957   0.00000   0.00033  -0.00006   0.00027   2.28984
   D42       -1.07240   0.00000   0.00001   0.00005   0.00006  -1.07234
   D43        1.05613   0.00000  -0.00002   0.00002   0.00000   1.05614
   D44        3.08708   0.00000   0.00000   0.00002   0.00002   3.08711
   D45        3.13687   0.00000   0.00002   0.00004   0.00006   3.13693
   D46       -1.01779   0.00000   0.00000   0.00001   0.00001  -1.01778
   D47        1.01316   0.00000   0.00001   0.00002   0.00003   1.01319
   D48        1.05950   0.00000   0.00001   0.00005   0.00006   1.05956
   D49       -3.09516   0.00000  -0.00001   0.00002   0.00001  -3.09515
   D50       -1.06421   0.00000   0.00001   0.00002   0.00003  -1.06418
   D51        0.04917   0.00000   0.00008   0.00020   0.00029   0.04946
   D52       -3.08160   0.00000   0.00003   0.00015   0.00018  -3.08142
   D53       -2.07776   0.00000   0.00009   0.00023   0.00032  -2.07744
   D54        1.07465   0.00000   0.00004   0.00017   0.00021   1.07486
   D55        2.17263   0.00000   0.00010   0.00022   0.00032   2.17296
   D56       -0.95814   0.00000   0.00005   0.00017   0.00022  -0.95792
   D57       -3.12710   0.00000  -0.00003  -0.00005  -0.00007  -3.12717
   D58       -0.00207   0.00000  -0.00022  -0.00003  -0.00025  -0.00232
   D59        0.00538   0.00000   0.00002   0.00000   0.00001   0.00540
   D60        3.13041   0.00000  -0.00018   0.00002  -0.00016   3.13025
   D61        3.12564   0.00000   0.00003   0.00003   0.00006   3.12571
   D62       -0.02546   0.00000  -0.00004   0.00006   0.00002  -0.02544
   D63       -0.00739   0.00000  -0.00001  -0.00001  -0.00002  -0.00741
   D64        3.12469   0.00000  -0.00008   0.00001  -0.00006   3.12463
   D65       -0.00150   0.00000  -0.00002   0.00002   0.00000  -0.00151
   D66        3.02611   0.00000  -0.00018  -0.00016  -0.00034   3.02576
   D67       -3.12754   0.00000   0.00016   0.00000   0.00016  -3.12738
   D68       -0.09993   0.00000   0.00000  -0.00018  -0.00018  -0.10011
   D69        0.00678   0.00000   0.00000   0.00002   0.00002   0.00680
   D70       -3.13498   0.00000  -0.00010   0.00000  -0.00010  -3.13508
   D71       -3.12532   0.00000   0.00007   0.00000   0.00006  -3.12526
   D72        0.01610   0.00000  -0.00003  -0.00002  -0.00005   0.01605
   D73       -0.00322   0.00000   0.00001  -0.00002  -0.00001  -0.00323
   D74       -2.98790   0.00000   0.00024   0.00023   0.00048  -2.98743
   D75        3.13854   0.00000   0.00011   0.00000   0.00011   3.13865
   D76        0.15386   0.00001   0.00034   0.00025   0.00060   0.15446
   D77       -0.24201   0.00000   0.00018   0.00008   0.00026  -0.24175
   D78       -2.26027   0.00001   0.00006   0.00007   0.00013  -2.26014
   D79        1.09485   0.00000   0.00007   0.00005   0.00012   1.09497
   D80        2.73482   0.00000  -0.00006  -0.00018  -0.00024   2.73458
   D81        0.71656   0.00000  -0.00018  -0.00020  -0.00038   0.71618
   D82       -2.21150   0.00000  -0.00017  -0.00021  -0.00038  -2.21189
   D83       -1.05745   0.00000  -0.00002   0.00007   0.00006  -1.05740
   D84        3.09658   0.00000  -0.00001   0.00007   0.00005   3.09663
   D85        1.07232   0.00000  -0.00002   0.00008   0.00006   1.07238
   D86        1.06779   0.00000  -0.00001   0.00007   0.00006   1.06785
   D87       -1.06136   0.00000   0.00000   0.00006   0.00006  -1.06130
   D88       -3.08562   0.00000  -0.00001   0.00007   0.00007  -3.08555
   D89       -3.13793   0.00000  -0.00001   0.00006   0.00005  -3.13788
   D90        1.01610   0.00000  -0.00001   0.00006   0.00004   1.01615
   D91       -1.00815   0.00000  -0.00002   0.00007   0.00005  -1.00810
   D92       -0.08977   0.00000   0.00005  -0.00032  -0.00027  -0.09004
   D93        3.05569   0.00000   0.00001  -0.00028  -0.00027   3.05542
   D94        2.04147   0.00000   0.00005  -0.00031  -0.00026   2.04121
   D95       -1.09625   0.00000   0.00001  -0.00028  -0.00027  -1.09652
   D96       -2.22234   0.00000   0.00005  -0.00032  -0.00028  -2.22262
   D97        0.92312   0.00000   0.00001  -0.00029  -0.00028   0.92284
   D98       -3.13640   0.00000  -0.00004   0.00003  -0.00001  -3.13641
   D99        0.00476   0.00000  -0.00007   0.00007   0.00000   0.00476
   D100       0.00182   0.00000   0.00000  -0.00001  -0.00001   0.00181
   D101      -3.14020   0.00000  -0.00003   0.00004   0.00000  -3.14020
   D102       3.13655   0.00000   0.00002   0.00000   0.00002   3.13656
   D103      -0.01298   0.00000  -0.00002  -0.00004  -0.00006  -0.01304
   D104      -0.00211   0.00000  -0.00001   0.00002   0.00002  -0.00209
   D105       3.13155   0.00000  -0.00005  -0.00001  -0.00007   3.13149
   D106      -0.00090   0.00000   0.00001  -0.00001   0.00000  -0.00090
   D107      -3.12335   0.00000   0.00003  -0.00005  -0.00002  -3.12337
   D108       3.14109   0.00000   0.00004  -0.00005  -0.00001   3.14108
   D109       0.01864   0.00000   0.00006  -0.00009  -0.00003   0.01861
   D110       0.00163   0.00000   0.00002  -0.00003  -0.00002   0.00161
   D111       3.12998   0.00000  -0.00002  -0.00003  -0.00005   3.12993
   D112      -3.13201   0.00000   0.00006   0.00000   0.00006  -3.13195
   D113      -0.00367   0.00000   0.00003   0.00000   0.00003  -0.00364
   D114      -0.00045   0.00000  -0.00002   0.00003   0.00001  -0.00044
   D115       3.12254   0.00000  -0.00003   0.00006   0.00003   3.12258
   D116      -3.12841   0.00000   0.00002   0.00003   0.00005  -3.12837
   D117      -0.00542   0.00000   0.00000   0.00006   0.00007  -0.00535
   D118      -1.66190   0.00000   0.00015   0.00024   0.00039  -1.66151
   D119       1.11797   0.00000   0.00018   0.00030   0.00047   1.11844
   D120       2.82540   0.00000   0.00014   0.00039   0.00053   2.82593
   D121       1.50207   0.00000   0.00017   0.00020   0.00036   1.50244
   D122      -2.00124   0.00000   0.00019   0.00026   0.00045  -2.00079
   D123      -0.29381   0.00000   0.00016   0.00035   0.00051  -0.29330
   D124      -0.31981   0.00000  -0.00010   0.00010  -0.00001  -0.31982
   D125      -3.07110   0.00000  -0.00012   0.00003  -0.00009  -3.07119
   D126       1.49126   0.00000  -0.00010  -0.00006  -0.00016   1.49110
   D127       3.05194   0.00000  -0.00015   0.00001  -0.00014   3.05179
   D128       0.30065   0.00000  -0.00017  -0.00006  -0.00022   0.30042
   D129      -1.42017   0.00000  -0.00014  -0.00015  -0.00029  -1.42047
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000015     YES
 RMS     Force            0.000002     0.000010     YES
 Maximum Displacement     0.001791     0.000060     NO 
 RMS     Displacement     0.000330     0.000040     NO 
 Predicted change in Energy=-1.218471D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.601837   -3.737717    2.304786
      3          6           0       -1.687285   -3.148570    1.265123
      4          6           0       -1.508998   -1.834367    0.876845
      5          7           0       -0.791404   -3.877322    0.467636
      6          6           0       -0.104401   -3.022731   -0.351524
      7          7           0       -0.521020   -1.764148   -0.129676
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990379    4.853522    1.771245
     10          6           0       -0.391620    3.853385    0.820038
     11          6           0       -0.683106    2.514821    0.638083
     12          7           0        0.638133    4.119005   -0.096365
     13          6           0        0.947819    2.977022   -0.785033
     14          7           0        0.155737    1.977035   -0.361541
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345363   -0.344833    1.029924
     17          6           0        4.044485   -0.374361    0.270949
     18          6           0        2.743824   -0.035500    0.617868
     19          7           0        3.958825   -0.808135   -1.060571
     20          6           0        2.662718   -0.732660   -1.484924
     21          7           0        1.897022   -0.263316   -0.480281
     22          1           0       -4.032123   -3.117025    3.822765
     23          1           0       -4.026845   -2.063697    2.405484
     24          1           0       -2.706235   -1.967877    3.605751
     25          1           0       -3.309760   -4.429231    1.825856
     26          1           0       -2.012783   -4.337008    3.013521
     27          1           0       -2.006329   -0.960184    1.262483
     28          1           0       -0.674328   -4.885303    0.489433
     29          1           0        0.649541   -3.332871   -1.056014
     30          1           0       -2.885990    3.794996    2.128621
     31          1           0       -2.453268    4.964993    3.378452
     32          1           0       -1.606575    3.414560    3.316926
     33          1           0       -1.452015    5.674393    1.204023
     34          1           0       -0.193489    5.305281    2.378968
     35          1           0       -1.414650    1.922542    1.162064
     36          1           0        1.080644    5.021902   -0.234911
     37          1           0        1.710141    2.910805   -1.543975
     38          1           0        4.886925    1.321382    2.385549
     39          1           0        4.534033   -0.286328    3.070738
     40          1           0        6.204164    0.272617    2.927381
     41          1           0        5.731424   -1.370737    1.120215
     42          1           0        6.089314    0.215155    0.444716
     43          1           0        2.378932    0.344416    1.557333
     44          1           0        4.742478   -1.122501   -1.623461
     45          1           0        2.330961   -0.999333   -2.476162
     46          8           0       -1.878655    0.361542   -1.107937
     47          1           0       -2.498744   -0.368589   -1.296686
     48          1           0       -2.212867    1.237345   -1.380625
     49         27           0       -0.000534    0.054457   -0.583515
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547201   0.000000
     3  C    2.531550   1.504791   0.000000
     4  C    3.002384   2.618407   1.381910   0.000000
     5  N    3.877674   2.583076   1.403449   2.203646   0.000000
     6  C    4.758615   3.715424   2.266034   2.212236   1.368694
     7  N    4.388024   3.761832   2.285228   1.412132   2.212554
     8  C    6.996091   7.975477   7.504407   6.334910   8.481815
     9  C    7.981694   8.757331   8.048311   6.767332   8.829871
    10  C    7.504279   8.044524   7.134720   5.796748   7.749054
    11  C    6.316243   6.749345   5.785807   4.433345   6.395333
    12  N    8.487436   8.831252   7.751057   6.403121   8.142661
    13  C    8.081798   8.199681   6.976374   5.652191   7.181651
    14  N    6.763077   6.882725   5.684593   4.339554   5.988163
    15  C    9.117457   8.800013   7.805371   7.229562   7.574203
    16  C    9.257249   8.734697   7.574589   7.016011   7.103137
    17  C    8.259733   7.721545   6.444983   5.774071   5.974549
    18  C    7.100738   6.717752   5.453886   4.624877   5.223026
    19  N    8.626465   7.934127   6.539500   5.890995   5.858327
    20  C    7.812502   7.148973   5.685236   4.918833   5.062839
    21  N    6.798895   6.329913   4.921218   3.988855   4.602957
    22  H    1.094309   2.176060   3.469984   4.085317   4.726226
    23  H    1.097241   2.200711   2.819736   2.954468   4.184803
    24  H    1.096913   2.199033   2.812620   2.982973   4.142503
    25  H    2.177224   1.099418   2.141714   3.297981   2.914016
    26  H    2.176462   1.099291   2.138978   3.329023   2.860876
    27  H    2.834800   3.025841   2.211522   1.077150   3.258453
    28  H    4.363250   2.885784   2.154998   3.186686   1.014991
    29  H    5.814841   4.693648   3.298849   3.262016   2.166623
    30  H    6.531425   7.540128   7.098988   5.928978   8.124692
    31  H    7.675812   8.769949   8.419192   7.306230   9.456278
    32  H    6.322539   7.291779   6.876851   5.789193   7.871118
    33  H    8.746529   9.545763   8.826311   7.516101   9.602809
    34  H    8.597870   9.358497   8.656771   7.413604   9.398452
    35  H    5.332255   5.895232   5.079482   3.768902   5.874444
    36  H    9.472367   9.835734   8.756035   7.412873   9.121092
    37  H    8.842918   8.809595   7.493302   6.224137   7.508859
    38  H    9.200297   9.037841   8.028454   7.289909   7.933999
    39  H    8.262984   7.963631   7.082194   6.612701   6.930487
    40  H   10.024468   9.696188   8.760285   8.254511   8.497665
    41  H    9.410166   8.743515   7.630133   7.259331   7.018269
    42  H   10.240565   9.727341   8.512533   7.881727   8.005821
    43  H    6.668974   6.483098   5.368469   4.508455   5.390876
    44  H    9.510748   8.729803   7.334217   6.770468   6.525762
    45  H    8.136750   7.395182   5.895994   5.165774   5.167004
    46  O    5.369266   5.382713   4.241336   2.982956   4.651077
    47  H    5.009941   4.932773   3.866475   2.802202   4.282412
    48  H    6.027376   6.203612   5.149027   3.876470   5.621072
    49  Co   5.669596   5.430436   4.064723   2.824140   4.145995
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344179   0.000000
     8  C    8.085579   6.783000   0.000000
     9  C    8.205270   6.901257   1.547328   0.000000
    10  C    6.981119   5.698717   2.529799   1.504520   0.000000
    11  C    5.654972   4.350322   2.996720   2.616866   1.381964
    12  N    7.184766   5.996352   3.877631   2.584479   1.403830
    13  C    6.106728   5.006563   4.757066   3.716506   2.266796
    14  N    5.006538   3.808964   4.382268   3.759858   2.283948
    15  C    6.862376   6.617561   8.270359   7.746857   6.851775
    16  C    6.227316   6.146021   8.840646   8.228856   7.112107
    17  C    4.961309   4.789137   8.000037   7.411579   6.152590
    18  C    4.239770   3.769118   6.729959   6.259159   4.999531
    19  N    4.681558   4.674349   8.681696   8.035431   6.647769
    20  C    3.766426   3.610658   8.006655   7.426518   5.972741
    21  N    3.411252   2.867463   6.757459   6.291938   4.886302
    22  H    5.732416   5.457098   7.672499   8.774426   8.417615
    23  H    4.889418   4.336770   6.584176   7.580916   7.123226
    24  H    4.852039   4.332446   6.277173   7.269185   6.855999
    25  H    4.122324   4.324794   8.773421   9.568281   8.839057
    26  H    4.085679   4.327199   8.551314   9.330295   8.632617
    27  H    3.236734   2.188746   5.365198   5.923696   5.096420
    28  H    2.121603   3.185656   9.458782   9.827900   8.749508
    29  H    1.077460   2.165458   8.845966   8.814746   7.499724
    30  H    7.769797   6.449579   1.097149   2.200349   2.817389
    31  H    9.123247   7.830829   1.094313   2.176140   3.468652
    32  H    7.559944   6.314785   1.096946   2.199872   2.811251
    33  H    8.937324   7.614289   2.177506   1.099399   2.141951
    34  H    8.764662   7.508488   2.176762   1.099294   2.139514
    35  H    5.335113   4.007350   2.826933   3.023532   2.211724
    36  H    8.132284   6.973298   4.365225   2.888277   2.155437
    37  H    6.318334   5.369684   5.814610   4.696556   3.300669
    38  H    7.160742   6.715112   7.516697   6.884481   6.060108
    39  H    6.380819   6.162804   7.977334   7.656753   6.816519
    40  H    7.836359   7.663035   9.143766   8.607135   7.795329
    41  H    6.241150   6.388274   9.701271   9.184110   8.054392
    42  H    7.034203   6.924166   9.339166   8.567157   7.441781
    43  H    4.598734   3.962545   5.984876   5.632943   4.531272
    44  H    5.359191   5.508858   9.654093   8.950001   7.555733
    45  H    3.813032   3.771569   8.548631   7.957868   6.467322
    46  O    3.895310   2.705315   5.415950   5.408937   4.256915
    47  H    3.697388   2.687171   6.093725   6.241618   5.171610
    48  H    4.863427   3.665540   5.050985   4.950302   3.873438
    49  Co   3.087667   1.945301   5.676793   5.436516   4.068755
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204199   0.000000
    13  C    2.213325   1.369049   0.000000
    14  N    1.411425   2.211575   1.344141   0.000000
    15  C    6.569028   6.496623   5.996364   6.034799   0.000000
    16  C    6.683832   6.584254   5.802342   5.853159   1.542570
    17  C    5.552682   5.650531   4.683610   4.588188   2.551518
    18  C    4.271814   4.712110   3.777440   3.421657   3.093102
    19  N    5.956088   6.019419   4.844532   4.765427   3.874626
    20  C    5.123264   5.437434   4.146379   3.858677   4.792468
    21  N    3.952955   4.575690   3.390229   2.839956   4.458995
    22  H    7.285314   9.462083   9.119706   7.809995   9.959197
    23  H    5.938613   8.139230   7.767595   6.440336   9.545594
    24  H    5.744100   7.870235   7.555337   6.284315   8.327706
    25  H    7.518642   9.610054   8.932878   7.604907   9.768009
    26  H    7.372809   9.391641   8.757238   7.480686   8.605558
    27  H    3.770472   5.885390   5.331127   3.992397   7.431588
    28  H    7.401622   9.118294   8.128455   6.964541   8.079845
    29  H    6.232289   7.513423   6.322749   5.377847   6.796301
    30  H    2.951821   4.180309   4.884317   4.331049   8.846877
    31  H    4.080004   4.727241   5.731844   5.451820   9.045638
    32  H    2.972965   4.145541   4.852054   4.324735   7.569545
    33  H    3.300667   2.911865   4.122057   4.325079   8.673253
    34  H    3.325217   2.868120   4.090754   4.325456   7.391822
    35  H    1.077268   3.259143   3.237959   2.188711   6.958998
    36  H    3.187222   1.015004   2.121747   3.184762   6.841804
    37  H    3.262792   2.168992   1.077735   2.164775   5.926666
    38  H    5.958455   5.660285   5.320741   5.510039   1.096972
    39  H    6.401780   6.679487   6.194946   6.006066   1.097011
    40  H    7.596239   7.410698   6.980328   7.092638   1.094343
    41  H    7.515066   7.586762   6.739128   6.670192   2.169823
    42  H    7.154826   6.726678   5.964492   6.241924   2.170605
    43  H    3.864163   4.473547   3.803337   3.360077   2.980726
    44  H    6.912428   6.830158   5.648760   5.677831   4.321472
    45  H    5.579642   5.892919   4.537003   4.249940   5.843341
    46  O    3.019029   4.634224   3.864449   2.702901   7.940252
    47  H    3.918408   5.605289   4.830497   3.663702   8.604098
    48  H    2.836776   4.252234   3.656658   2.682528   8.415829
    49  Co   2.830477   4.143159   3.079184   1.941649   6.040549
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506386   0.000000
    18  C    2.652072   1.388128   0.000000
    19  N    2.550942   1.403011   2.211414   0.000000
    20  C    3.697493   2.262907   2.216832   1.365894   0.000000
    21  N    3.765424   2.277778   1.405313   2.210112   1.347546
    22  H   10.169674   9.239545   8.104358   9.645372   8.870043
    23  H    9.627302   8.518008   7.290480   8.795504   7.852209
    24  H    8.607984   7.696260   6.508814   8.218430   7.501092
    25  H    9.603488   8.540762   7.576938   8.618360   7.765075
    26  H    8.603164   7.740463   6.845979   8.044332   7.422105
    27  H    7.381065   6.159438   4.882061   6.403340   5.422178
    28  H    7.559410   6.531732   5.934715   6.363326   5.681408
    29  H    5.943926   4.694598   4.249772   4.162412   3.316315
    30  H    9.279035   8.298552   6.974946   8.843712   8.021566
    31  H    9.722576   8.965828   7.722404   9.703034   9.071328
    32  H    8.227567   7.454420   6.173637   8.244228   7.647486
    33  H    9.081065   8.226151   7.109959   8.742353   8.075381
    34  H    8.026368   7.393409   6.344542   8.151441   7.716495
    35  H    7.131355   5.989324   4.628497   6.424246   5.539095
    36  H    6.970616   6.177371   5.391727   6.554005   6.097579
    37  H    5.517152   4.419890   3.797733   4.372730   3.766394
    38  H    2.196397   2.838448   3.091716   4.155954   4.913934
    39  H    2.196953   2.843629   3.047020   4.203672   4.945209
    40  H    2.172355   3.484168   4.171659   4.702481   5.746378
    41  H    1.099852   2.135364   3.310735   2.866087   4.075641
    42  H    1.099781   2.135194   3.359333   2.802141   4.045173
    43  H    3.090783   2.223846   1.077068   3.267699   3.239746
    44  H    2.829963   2.153067   3.193705   1.014783   2.120512
    45  H    4.669864   3.297480   3.266873   2.165733   1.078764
    46  O    7.566760   6.125885   4.950087   5.953702   4.686520
    47  H    8.181912   6.728399   5.591152   6.476816   5.177708
    48  H    8.089553   6.669314   5.493896   6.509701   5.259574
    49  Co   5.598324   4.156461   2.997151   4.080217   2.919760
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.862228   0.000000
    23  H    6.830901   1.765846   0.000000
    24  H    6.386796   1.767941   1.787130   0.000000
    25  H    7.055756   2.496265   2.538884   3.096858   0.000000
    26  H    6.639894   2.494188   3.097434   2.538582   1.761023
    27  H    4.331167   3.912908   2.570345   2.645037   3.748413
    28  H    5.377262   5.051010   4.782477   4.727733   2.989905
    29  H    3.363011   6.765135   5.954944   5.903939   5.018291
    30  H    6.793635   7.208313   5.975155   5.951884   8.240701
    31  H    7.819851   8.246770   7.268101   6.941206   9.560103
    32  H    6.341983   6.985754   6.058030   5.501208   8.163895
    33  H    7.022060   9.529103   8.243258   8.108370  10.291798
    34  H    6.599607   9.367759   8.306453   7.792157  10.236103
    35  H    4.294467   6.271183   4.925419   4.772332   6.661612
    36  H    5.353524  10.432989   9.124902   8.828825  10.622915
    37  H    3.352822   9.905061   8.559024   8.356171   9.509537
    38  H    4.434385  10.065509   9.534907   8.364460  10.028383
    39  H    4.423132   9.053034   8.768707   7.452202   8.957593
    40  H    5.518229  10.820026  10.507344   9.212774  10.669371
    41  H    4.300070  10.280085   9.866910   8.816380   9.570545
    42  H    4.319707  11.178467  10.553409   9.597888  10.574520
    43  H    2.180240   7.629901   6.895821   5.949927   7.431085
    44  H    3.184600  10.518229   9.696354   9.140167   9.363268
    45  H    2.171075   9.200541   8.086102   7.956198   7.879676
    46  O    3.878162   6.407003   4.779187   5.322588   5.797129
    47  H    4.472176   6.009487   4.349086   5.160878   5.186215
    48  H    4.466967   7.024636   5.340601   5.948177   6.602634
    49  Co   1.926748   6.762197   5.443516   5.381505   6.071202
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803829   0.000000
    28  H    2.909142   4.216442   0.000000
    29  H    4.965619   4.249555   2.559507   0.000000
    30  H    8.226483   4.912813   9.106369   8.570202   0.000000
    31  H    9.319573   6.307520  10.418224   9.906890   1.765848
    32  H    7.768132   4.849631   8.817682   8.351077   1.787093
    33  H   10.189058   6.657950  10.612380   9.521298   2.538366
    34  H    9.832916   6.617325  10.375430   9.334210   3.097289
    35  H    6.554970   2.944534   6.880935   6.066311   2.570050
    36  H   10.378382   6.896155  10.087483   8.406087   4.777631
    37  H    9.336045   6.055817   8.402365   6.351887   5.949300
    38  H    8.945262   7.347366   8.546680   7.173692   8.161065
    39  H    7.698837   6.819106   7.412201   6.434344   8.520653
    40  H    9.422011   8.467815   8.936519   7.727924   9.781414
    41  H    8.506240   7.749943   7.333738   5.866129  10.097599
    42  H    9.641832   8.221290   8.471335   6.665719   9.808511
    43  H    6.582050   4.584696   6.149209   4.831440   6.320781
    44  H    8.801603   7.341759   6.925662   4.686136   9.821070
    45  H    7.755309   5.726350   5.738230   3.207709   8.450219
    46  O    6.251463   2.717012   5.615281   4.476959   4.824794
    47  H    5.878979   2.672415   5.188393   4.330888   5.405379
    48  H    7.100843   3.443518   6.584150   5.402373   4.394256
    49  Co   6.022688   2.908680   5.099651   3.481357   5.447308
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767631   0.000000
    33  H    2.496778   3.097595   0.000000
    34  H    2.494267   2.539962   1.760860   0.000000
    35  H    3.904819   2.627999   3.752272   3.796711   0.000000
    36  H    5.054519   4.735001   2.985068   2.921656   4.217115
    37  H    6.766384   5.906160   5.018779   4.974616   4.250133
    38  H    8.254707   6.885811   7.779901   6.456167   6.447337
    39  H    8.746053   7.173859   8.651450   7.354869   6.626385
    40  H    9.857636   8.428000   9.527130   8.158334   7.992804
    41  H   10.593880   9.031657  10.061942   9.014337   7.868533
    42  H   10.205072   8.815469   9.340850   8.314104   7.729116
    43  H    6.929384   5.329748   6.573404   5.648240   4.127709
    44  H   10.670309   9.235952   9.621028   9.038782   7.412265
    45  H    9.630085   8.279282   8.508424   8.348251   5.983615
    46  O    6.453652   5.382783   5.809782   6.280036   2.793730
    47  H    7.092677   6.032709   6.623203   7.142648   3.531287
    48  H    6.049956   5.212949   5.191021   5.895806   2.751711
    49  Co   6.769524   5.392874   6.073366   6.031972   2.921731
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562547   0.000000
    38  H    5.920172   5.297111   0.000000
    39  H    7.143565   6.284234   1.782905   0.000000
    40  H    7.668524   6.866534   1.768787   1.767005   0.000000
    41  H    8.020721   6.449824   3.092209   2.532633   2.487960
    42  H    6.975206   5.513491   2.536989   3.092956   2.485984
    43  H    5.174608   4.080655   2.816103   2.707895   4.063814
    44  H    7.286343   5.046676   4.697403   4.772645   4.979261
    45  H    6.545363   4.067378   5.962794   6.010824   6.768887
    46  O    5.589149   4.423611   7.674557   7.681383   9.034582
    47  H    6.557192   5.341375   8.423952   8.278955   9.695075
    48  H    5.146139   4.268154   8.037299   8.225380   9.504526
    49  Co   5.095683   3.465201   5.857278   5.833695   7.132479
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760522   0.000000
    43  H    3.791045   3.875766   0.000000
    44  H    2.927011   2.807249   4.225595   0.000000
    45  H    4.963368   4.912406   4.251711   2.560798   0.000000
    46  O    8.116573   8.119157   5.023048   6.804966   4.630863
    47  H    8.636051   8.782253   5.696097   7.287692   5.011492
    48  H    8.727431   8.561715   5.523906   7.348787   5.181631
    49  Co   6.147293   6.178134   3.213902   4.996287   3.182524
                   46         47         48         49
    46  O    0.000000
    47  H    0.976333   0.000000
    48  H    0.976262   1.633339   0.000000
    49  Co   1.973996   2.632229   2.632304   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.619137    1.949152    1.915480
      2          6           0       -5.020687    0.577622    1.322609
      3          6           0       -3.932504   -0.007941    0.463907
      4          6           0       -2.708661    0.517242    0.095034
      5          7           0       -3.969830   -1.274563   -0.139373
      6          6           0       -2.807182   -1.490581   -0.828509
      7          7           0       -2.013413   -0.412401   -0.709025
      8          6           0        1.839298    4.629156    1.688560
      9          6           0        3.041445    3.978223    0.963748
     10          6           0        2.629414    2.776284    0.158048
     11          6           0        1.375371    2.235680   -0.053961
     12          7           0        3.501457    1.936648   -0.552790
     13          6           0        2.788342    0.933702   -1.152675
     14          7           0        1.483552    1.088825   -0.869522
     15          6           0        2.613638   -3.521568    2.856868
     16          6           0        2.290423   -4.198143    1.508795
     17          6           0        1.618680   -3.281939    0.519588
     18          6           0        1.150961   -1.978154    0.610597
     19          7           0        1.334069   -3.673708   -0.797210
     20          6           0        0.721292   -2.647665   -1.458578
     21          7           0        0.596204   -1.597681   -0.623255
     22          1           0       -5.433718    2.336928    2.534834
     23          1           0       -4.427035    2.687712    1.127086
     24          1           0       -3.729986    1.865117    2.552320
     25          1           0       -5.940351    0.688104    0.730382
     26          1           0       -5.258153   -0.119361    2.138860
     27          1           0       -2.293219    1.473295    0.366366
     28          1           0       -4.743251   -1.929149   -0.079845
     29          1           0       -2.584120   -2.392693   -1.373814
     30          1           0        1.085964    4.986928    0.975662
     31          1           0        2.179936    5.494302    2.265629
     32          1           0        1.366435    3.929851    2.389035
     33          1           0        3.519898    4.718666    0.306857
     34          1           0        3.799476    3.682696    1.703006
     35          1           0        0.432838    2.585843    0.332723
     36          1           0        4.506877    2.058389   -0.620200
     37          1           0        3.223319    0.152056   -1.753788
     38          1           0        3.295031   -2.671699    2.727356
     39          1           0        1.704259   -3.170000    3.359724
     40          1           0        3.101486   -4.239204    3.523645
     41          1           0        1.644098   -5.070151    1.686393
     42          1           0        3.218640   -4.586505    1.064829
     43          1           0        1.178603   -1.314694    1.458614
     44          1           0        1.556993   -4.579031   -1.197807
     45          1           0        0.408359   -2.690027   -2.490086
     46          8           0       -0.908911    1.717622   -1.958746
     47          1           0       -1.838852    1.782882   -2.248879
     48          1           0       -0.341733    2.433623   -2.303331
     49         27           0       -0.176627    0.105514   -1.086091
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020468      0.1784691      0.1198146
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2211677217 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000025    0.000029    0.000027 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=3.75D-06 Max=9.56D-05 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=3.63D-07 Max=1.60D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.24D-07 Max=1.86D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.86D-07 Max=2.09D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.47D-07 Max=1.50D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.36D-07 Max=1.73D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=2.58D-07 Max=1.34D-05 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.02D-07 Max=8.33D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=1.30D-07 Max=6.76D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.14D-07 Max=7.34D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=9.74D-08 Max=7.02D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=7.80D-08 Max=4.68D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=5.79D-08 Max=4.20D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=5.86D-08 Max=3.39D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.33D-08 Max=1.07D-06 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.18D-08 Max=5.44D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.27D-08 Max=3.97D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=7.86D-09 Max=4.96D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=7.28D-09 Max=4.11D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=5.01D-09 Max=1.62D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=2.16D-09 Max=1.12D-07 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=2.04D-09 Max=1.10D-07 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=1.29D-09 Max=6.04D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=7.62D-10 Max=3.88D-08 NDo=     1
 Linear equations converged to 4.963D-09 4.963D-08 after    23 iterations.
     Accept linear search using points  1 and  2.
     Minimum is close to point  2 DX= -5.96D-06 DF=  0.00D+00 DXR=  5.96D-06 DFR=  0.00D+00 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.54405937     a.u. after    2 cycles
            Convg  =    0.9176D-07                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000267   -0.000001873    0.000000052
      3        6           0.000004830    0.000002424   -0.000000944
      4        6          -0.000007838   -0.000004492    0.000000173
      5        7          -0.000000693    0.000000638    0.000001126
      6        6          -0.000003137   -0.000003585   -0.000004721
      7        7           0.000005813    0.000005867    0.000010223
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001329   -0.000000199   -0.000002653
     10        6           0.000000842    0.000000522   -0.000000390
     11        6           0.000003720   -0.000001850    0.000005468
     12        7          -0.000002092   -0.000000448    0.000000210
     13        6           0.000004975   -0.000000973    0.000003246
     14        7          -0.000009866    0.000002582   -0.000008746
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001557   -0.000002134    0.000000200
     17        6           0.000000532    0.000002749    0.000000175
     18        6           0.000000051   -0.000005969   -0.000004697
     19        7           0.000002563   -0.000002137    0.000001829
     20        6          -0.000005669    0.000000417   -0.000004815
     21        7           0.000001857   -0.000004564    0.000016094
     22        1           0.000000062   -0.000000648   -0.000000759
     23        1           0.000000326   -0.000000207    0.000000928
     24        1           0.000000390   -0.000001096   -0.000001693
     25        1           0.000000320    0.000000229    0.000000414
     26        1          -0.000000229    0.000000944    0.000000029
     27        1           0.000002303    0.000001612    0.000000173
     28        1          -0.000000744   -0.000000537   -0.000000730
     29        1           0.000001445    0.000000521    0.000001468
     30        1           0.000000273    0.000000301    0.000000568
     31        1           0.000000113    0.000000038   -0.000000077
     32        1           0.000000181    0.000000239   -0.000000579
     33        1           0.000000068    0.000000169    0.000000362
     34        1          -0.000000710    0.000000574    0.000000220
     35        1          -0.000000807   -0.000000463   -0.000001985
     36        1           0.000000690   -0.000000258    0.000000539
     37        1          -0.000000285    0.000001123   -0.000000515
     38        1          -0.000000102   -0.000000282    0.000000000
     39        1          -0.000000346    0.000000030   -0.000000092
     40        1           0.000000159   -0.000000057   -0.000000278
     41        1          -0.000000135    0.000000483   -0.000000500
     42        1           0.000000769    0.000000452   -0.000000222
     43        1          -0.000000079    0.000001167   -0.000000614
     44        1           0.000000243   -0.000000183    0.000000135
     45        1           0.000000639    0.000000930   -0.000000547
     46        8          -0.000001759   -0.000013708    0.000011122
     47        1          -0.000003252    0.000001948   -0.000005760
     48        1           0.000004059    0.000000702   -0.000000084
     49       27           0.000003309    0.000017500   -0.000014404
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017500 RMS     0.000003669

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000008116 RMS     0.000001456
 Search for a local minimum.
 Step number  56 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55   56
 DE=  3.03D-08 DEPred=-1.22D-08 R=-2.49D+00
 Trust test=-2.49D+00 RLast= 2.10D-03 DXMaxT set to 1.72D-01
 ITU= -1 -1  0  0  0  1  1  1  1  1  1  1  1  0 -1 -1  0  0  1  0
 ITU=  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00111   0.00174   0.00188   0.00230   0.00241
     Eigenvalues ---    0.00248   0.00268   0.00357   0.00518   0.00796
     Eigenvalues ---    0.01089   0.01286   0.01420   0.01471   0.01511
     Eigenvalues ---    0.01763   0.01780   0.01849   0.01864   0.01918
     Eigenvalues ---    0.02017   0.02086   0.02152   0.02229   0.02237
     Eigenvalues ---    0.02285   0.03228   0.03500   0.03954   0.04074
     Eigenvalues ---    0.04184   0.04436   0.04489   0.04686   0.04760
     Eigenvalues ---    0.05055   0.05219   0.05304   0.05332   0.05346
     Eigenvalues ---    0.05381   0.05418   0.05502   0.05572   0.05629
     Eigenvalues ---    0.05688   0.06406   0.08233   0.09343   0.09398
     Eigenvalues ---    0.09566   0.09912   0.11492   0.11822   0.11976
     Eigenvalues ---    0.12746   0.13005   0.13220   0.13477   0.15910
     Eigenvalues ---    0.15947   0.15957   0.15980   0.15993   0.16001
     Eigenvalues ---    0.16003   0.16005   0.16006   0.16016   0.16026
     Eigenvalues ---    0.16050   0.16072   0.16095   0.16127   0.16162
     Eigenvalues ---    0.16288   0.16363   0.16615   0.17659   0.21647
     Eigenvalues ---    0.22111   0.22245   0.22818   0.23044   0.23407
     Eigenvalues ---    0.23550   0.23641   0.24290   0.24721   0.25357
     Eigenvalues ---    0.25855   0.27465   0.27911   0.28032   0.30534
     Eigenvalues ---    0.31878   0.32287   0.32332   0.33716   0.33741
     Eigenvalues ---    0.33782   0.33845   0.33964   0.34017   0.34030
     Eigenvalues ---    0.34056   0.34106   0.34173   0.34208   0.34252
     Eigenvalues ---    0.34329   0.34477   0.36015   0.36115   0.36198
     Eigenvalues ---    0.36333   0.36368   0.36418   0.39082   0.39683
     Eigenvalues ---    0.40506   0.42828   0.42877   0.43041   0.45280
     Eigenvalues ---    0.45437   0.45506   0.45571   0.45620   0.45866
     Eigenvalues ---    0.47468   0.49501   0.49747   0.50379   0.50712
     Eigenvalues ---    0.54325   0.54778   0.549791000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    56   55   54   53   52
 RFO step:  Lambda=-1.85782251D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.42109   -0.22590   -0.43457    0.26419   -0.02481
 Iteration  1 RMS(Cart)=  0.00022613 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00000   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00000   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92379   0.00000  -0.00001   0.00000  -0.00001   2.92378
    R2        2.06794   0.00000   0.00000   0.00000   0.00000   2.06794
    R3        2.07349   0.00000   0.00000   0.00000   0.00000   2.07349
    R4        2.07287   0.00000   0.00000   0.00000   0.00000   2.07286
    R5        2.84364   0.00000   0.00000   0.00000   0.00000   2.84364
    R6        2.07760   0.00000   0.00000   0.00000   0.00000   2.07760
    R7        2.07736   0.00000   0.00000   0.00000   0.00000   2.07736
    R8        2.61143   0.00000   0.00000   0.00000   0.00000   2.61144
    R9        2.65214   0.00000  -0.00001   0.00000  -0.00001   2.65213
   R10        2.66854   0.00000  -0.00001   0.00001  -0.00001   2.66854
   R11        2.03552   0.00000   0.00000   0.00000   0.00000   2.03552
   R12        2.58646   0.00000   0.00001   0.00000   0.00000   2.58646
   R13        1.91806   0.00000   0.00000   0.00000   0.00000   1.91806
   R14        2.54013   0.00000   0.00000   0.00001   0.00001   2.54014
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.67609   0.00000  -0.00002   0.00002   0.00000   3.67609
   R17        2.92403   0.00000  -0.00001   0.00001   0.00000   2.92403
   R18        2.07331   0.00000   0.00000   0.00000   0.00000   2.07331
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
   R20        2.07293   0.00000   0.00000   0.00000   0.00000   2.07293
   R21        2.84313   0.00000   0.00000   0.00000   0.00000   2.84313
   R22        2.07756   0.00000   0.00000   0.00000   0.00001   2.07757
   R23        2.07737   0.00000   0.00000   0.00000   0.00000   2.07737
   R24        2.61153   0.00000   0.00000   0.00000   0.00000   2.61153
   R25        2.65285   0.00000   0.00000   0.00000   0.00000   2.65286
   R26        2.66721   0.00000   0.00001   0.00000   0.00001   2.66722
   R27        2.03574   0.00000   0.00000   0.00000   0.00000   2.03574
   R28        2.58713   0.00000   0.00000   0.00000   0.00000   2.58713
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54006   0.00000   0.00000   0.00000   0.00000   2.54006
   R31        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R32        3.66918   0.00000   0.00002  -0.00001   0.00001   3.66919
   R33        2.91503   0.00000   0.00000   0.00000   0.00000   2.91503
   R34        2.07298   0.00000   0.00000   0.00000   0.00000   2.07298
   R35        2.07305   0.00000   0.00000   0.00000   0.00000   2.07305
   R36        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R37        2.84666   0.00000   0.00000  -0.00001   0.00000   2.84666
   R38        2.07842   0.00000   0.00000   0.00000   0.00000   2.07842
   R39        2.07828   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62318   0.00000   0.00000   0.00000   0.00000   2.62318
   R41        2.65131   0.00000   0.00000   0.00000   0.00000   2.65130
   R42        2.65566  -0.00001   0.00000  -0.00001  -0.00001   2.65565
   R43        2.03536   0.00000   0.00000   0.00000   0.00000   2.03536
   R44        2.58117   0.00000   0.00000   0.00000   0.00000   2.58117
   R45        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R46        2.54649   0.00000   0.00000   0.00000   0.00001   2.54650
   R47        2.03857   0.00000   0.00000   0.00000   0.00000   2.03857
   R48        3.64103   0.00000   0.00001  -0.00001   0.00000   3.64103
   R49        1.84500   0.00000   0.00000   0.00000   0.00001   1.84501
   R50        1.84487   0.00000   0.00000   0.00000   0.00000   1.84487
   R51        3.73031   0.00000  -0.00005   0.00002  -0.00003   3.73028
    A1        1.91538   0.00000   0.00000   0.00000   0.00000   1.91538
    A2        1.94635   0.00000   0.00001   0.00000   0.00001   1.94636
    A3        1.94436   0.00000   0.00001  -0.00001   0.00000   1.94436
    A4        1.87389   0.00000  -0.00001   0.00000   0.00000   1.87388
    A5        1.87753   0.00000   0.00000   0.00000   0.00000   1.87753
    A6        1.90372   0.00000  -0.00001   0.00001   0.00000   1.90372
    A7        1.95620   0.00000   0.00001  -0.00001   0.00000   1.95620
    A8        1.91180   0.00000   0.00000   0.00000   0.00000   1.91180
    A9        1.91089   0.00000   0.00000   0.00000   0.00000   1.91089
   A10        1.91413   0.00000   0.00001   0.00000   0.00001   1.91413
   A11        1.91050   0.00000  -0.00001   0.00000   0.00000   1.91050
   A12        1.85771   0.00000  -0.00001   0.00001  -0.00001   1.85770
   A13        2.27164   0.00000  -0.00002   0.00001  -0.00002   2.27163
   A14        2.18616   0.00000   0.00002  -0.00001   0.00001   2.18617
   A15        1.82534   0.00000   0.00000   0.00001   0.00001   1.82534
   A16        1.91540   0.00000   0.00000   0.00000  -0.00001   1.91539
   A17        2.22894   0.00000   0.00000   0.00001   0.00001   2.22895
   A18        2.13869   0.00000   0.00000  -0.00001  -0.00001   2.13868
   A19        1.91376   0.00000   0.00000  -0.00001   0.00000   1.91376
   A20        2.18597   0.00000   0.00001   0.00000   0.00001   2.18598
   A21        2.18343   0.00000  -0.00001   0.00001  -0.00001   2.18343
   A22        1.90739   0.00000  -0.00001   0.00001   0.00000   1.90739
   A23        2.16860   0.00000   0.00000   0.00000   0.00000   2.16859
   A24        2.20720   0.00000   0.00001  -0.00001   0.00000   2.20720
   A25        1.86286   0.00000   0.00001   0.00000   0.00000   1.86286
   A26        1.98228   0.00000   0.00004   0.00004   0.00007   1.98235
   A27        2.42478   0.00000  -0.00004  -0.00003  -0.00007   2.42472
   A28        1.94579   0.00000   0.00000   0.00000   0.00000   1.94579
   A29        1.91534   0.00000   0.00000   0.00000   0.00000   1.91534
   A30        1.94534   0.00000   0.00000   0.00000   0.00000   1.94534
   A31        1.87400   0.00000  -0.00001   0.00000  -0.00001   1.87399
   A32        1.90374   0.00000   0.00000   0.00000   0.00000   1.90374
   A33        1.87700   0.00000   0.00000   0.00000   0.00000   1.87700
   A34        1.95429   0.00000  -0.00001   0.00000   0.00000   1.95429
   A35        1.91205   0.00000   0.00000   0.00000   0.00000   1.91205
   A36        1.91114   0.00000   0.00001   0.00000   0.00000   1.91115
   A37        1.91480   0.00000  -0.00001   0.00000  -0.00001   1.91479
   A38        1.91156   0.00000   0.00001   0.00000   0.00001   1.91157
   A39        1.85748   0.00000   0.00000   0.00000   0.00000   1.85748
   A40        2.26944   0.00000  -0.00001   0.00000   0.00000   2.26944
   A41        2.18813   0.00000   0.00000   0.00000   0.00000   2.18813
   A42        1.82558   0.00000   0.00000  -0.00001   0.00000   1.82558
   A43        1.91447   0.00000   0.00000   0.00000   0.00000   1.91448
   A44        2.22903   0.00000   0.00000   0.00000   0.00000   2.22903
   A45        2.13956   0.00000   0.00000  -0.00001   0.00000   2.13955
   A46        1.91396   0.00000   0.00000   0.00000   0.00000   1.91396
   A47        2.18611   0.00000   0.00000   0.00000   0.00000   2.18611
   A48        2.18307   0.00000   0.00000   0.00000   0.00000   2.18307
   A49        1.90581   0.00000   0.00000   0.00000   0.00000   1.90581
   A50        2.17182   0.00000   0.00000   0.00000   0.00000   2.17182
   A51        2.20555   0.00000   0.00000   0.00000   0.00000   2.20556
   A52        1.86492   0.00000  -0.00001   0.00000  -0.00001   1.86491
   A53        1.99371   0.00000  -0.00002  -0.00002  -0.00004   1.99367
   A54        2.41593   0.00000   0.00000   0.00001   0.00000   2.41594
   A55        1.94634   0.00000   0.00000   0.00000   0.00000   1.94634
   A56        1.94707   0.00000   0.00000   0.00000   0.00000   1.94708
   A57        1.91586   0.00000   0.00000   0.00000   0.00000   1.91585
   A58        1.89732   0.00000   0.00000   0.00000   0.00000   1.89731
   A59        1.87872   0.00000   0.00000   0.00000   0.00000   1.87872
   A60        1.87592   0.00000   0.00000   0.00000   0.00000   1.87592
   A61        1.98291   0.00000   0.00001  -0.00001   0.00000   1.98291
   A62        1.90684   0.00000   0.00000   0.00001   0.00001   1.90685
   A63        1.90797   0.00000   0.00000   0.00000   0.00000   1.90797
   A64        1.90308   0.00000   0.00000   0.00000   0.00000   1.90308
   A65        1.90292   0.00000   0.00000   0.00000   0.00000   1.90292
   A66        1.85583   0.00000   0.00000   0.00000   0.00000   1.85582
   A67        2.31646   0.00000   0.00000   0.00000  -0.00001   2.31645
   A68        2.13761   0.00000   0.00000   0.00000   0.00000   2.13762
   A69        1.82911   0.00000   0.00000   0.00000   0.00000   1.82911
   A70        1.90682   0.00000   0.00000   0.00000   0.00000   1.90682
   A71        2.24149   0.00000   0.00000   0.00000   0.00000   2.24149
   A72        2.13487   0.00000   0.00000   0.00000   0.00000   2.13487
   A73        1.91314   0.00000   0.00000   0.00000   0.00000   1.91314
   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18654   0.00000   0.00000   0.00000   0.00000   2.18655
   A76        1.90372   0.00000   0.00000  -0.00001   0.00000   1.90372
   A77        2.16957   0.00000   0.00000   0.00000   0.00000   2.16957
   A78        2.20981   0.00000   0.00000   0.00001   0.00000   2.20981
   A79        1.87198   0.00000   0.00000   0.00001   0.00000   1.87199
   A80        2.22506   0.00001   0.00003   0.00002   0.00005   2.22511
   A81        2.18597  -0.00001  -0.00003  -0.00002  -0.00005   2.18593
   A82        1.98172   0.00000   0.00002  -0.00001   0.00001   1.98172
   A83        2.14040   0.00001   0.00004   0.00001   0.00005   2.14045
   A84        2.14061  -0.00001  -0.00005  -0.00002  -0.00007   2.14054
   A85        2.74029   0.00000   0.00000  -0.00003  -0.00002   2.74026
   A86        1.66777   0.00000  -0.00002  -0.00001  -0.00004   1.66773
   A87        1.52363   0.00000   0.00000   0.00000   0.00000   1.52362
   A88        1.64879   0.00000   0.00005   0.00001   0.00005   1.64885
   A89        1.52369   0.00000  -0.00005   0.00001  -0.00004   1.52365
   A90        2.92627   0.00000   0.00006   0.00002   0.00008   2.92635
    D1       -3.13730   0.00000   0.00001   0.00002   0.00002  -3.13727
    D2        1.01716   0.00000  -0.00001   0.00002   0.00001   1.01717
    D3       -1.01380   0.00000   0.00000   0.00001   0.00002  -1.01379
    D4        1.07173   0.00000   0.00001   0.00001   0.00003   1.07175
    D5       -1.05700   0.00000  -0.00001   0.00002   0.00001  -1.05699
    D6       -3.08796   0.00000   0.00001   0.00001   0.00002  -3.08794
    D7       -1.05985   0.00000   0.00001   0.00001   0.00002  -1.05983
    D8        3.09460   0.00000  -0.00001   0.00002   0.00001   3.09461
    D9        1.06364   0.00000   0.00001   0.00001   0.00002   1.06366
   D10       -0.06178   0.00000   0.00002   0.00015   0.00017  -0.06162
   D11        3.06845   0.00000   0.00001   0.00014   0.00015   3.06860
   D12        2.06562   0.00000   0.00003   0.00014   0.00018   2.06579
   D13       -1.08734   0.00000   0.00002   0.00014   0.00016  -1.08718
   D14       -2.18550   0.00000   0.00002   0.00015   0.00017  -2.18533
   D15        0.94473   0.00000   0.00001   0.00015   0.00015   0.94489
   D16        3.12654   0.00000  -0.00002  -0.00001  -0.00002   3.12652
   D17        0.00416   0.00000  -0.00004   0.00003  -0.00001   0.00415
   D18       -0.00547   0.00000  -0.00001   0.00000  -0.00001  -0.00548
   D19       -3.12785   0.00000  -0.00003   0.00003   0.00000  -3.12785
   D20       -3.12465   0.00000   0.00000   0.00002   0.00001  -3.12463
   D21        0.02375   0.00000   0.00005   0.00001   0.00007   0.02381
   D22        0.00797   0.00000  -0.00001   0.00001   0.00000   0.00797
   D23       -3.12682   0.00000   0.00005   0.00001   0.00005  -3.12677
   D24        0.00105   0.00000   0.00003  -0.00001   0.00002   0.00107
   D25       -3.00004   0.00000  -0.00001  -0.00003  -0.00004  -3.00008
   D26        3.12462   0.00000   0.00004  -0.00004   0.00000   3.12462
   D27        0.12353   0.00000   0.00001  -0.00006  -0.00006   0.12347
   D28       -0.00768   0.00000   0.00003  -0.00002   0.00001  -0.00767
   D29        3.13281   0.00000  -0.00004   0.00000  -0.00005   3.13276
   D30        3.12712   0.00000  -0.00003  -0.00001  -0.00004   3.12708
   D31       -0.01557   0.00000  -0.00010   0.00000  -0.00010  -0.01567
   D32        0.00404   0.00000  -0.00003   0.00002  -0.00001   0.00403
   D33        2.94901   0.00000   0.00003   0.00006   0.00009   2.94910
   D34       -3.13642   0.00000   0.00004   0.00000   0.00005  -3.13638
   D35       -0.19145   0.00000   0.00011   0.00004   0.00015  -0.19130
   D36        0.27941   0.00000  -0.00005   0.00007   0.00003   0.27944
   D37        2.29432   0.00000   0.00004   0.00002   0.00006   2.29438
   D38       -1.05732   0.00000   0.00009   0.00004   0.00013  -1.05719
   D39       -2.65661   0.00000  -0.00011   0.00003  -0.00008  -2.65669
   D40       -0.64170   0.00000  -0.00003  -0.00002  -0.00004  -0.64175
   D41        2.28984   0.00000   0.00003   0.00000   0.00003   2.28987
   D42       -1.07234   0.00000  -0.00002  -0.00001  -0.00003  -1.07237
   D43        1.05614   0.00000  -0.00003  -0.00001  -0.00004   1.05609
   D44        3.08711   0.00000  -0.00003  -0.00002  -0.00004   3.08706
   D45        3.13693   0.00000  -0.00002  -0.00001  -0.00003   3.13690
   D46       -1.01778   0.00000  -0.00003  -0.00001  -0.00004  -1.01782
   D47        1.01319   0.00000  -0.00002  -0.00002  -0.00004   1.01315
   D48        1.05956   0.00000  -0.00002  -0.00001  -0.00003   1.05953
   D49       -3.09515   0.00000  -0.00003  -0.00001  -0.00004  -3.09519
   D50       -1.06418   0.00000  -0.00003  -0.00001  -0.00004  -1.06421
   D51        0.04946   0.00000   0.00020  -0.00006   0.00013   0.04959
   D52       -3.08142   0.00000   0.00014  -0.00006   0.00008  -3.08134
   D53       -2.07744   0.00000   0.00020  -0.00006   0.00014  -2.07731
   D54        1.07486   0.00000   0.00014  -0.00006   0.00008   1.07495
   D55        2.17296   0.00000   0.00021  -0.00006   0.00014   2.17310
   D56       -0.95792   0.00000   0.00015  -0.00006   0.00009  -0.95783
   D57       -3.12717   0.00000  -0.00007   0.00000  -0.00007  -3.12724
   D58       -0.00232   0.00000  -0.00014   0.00005  -0.00009  -0.00241
   D59        0.00540   0.00000  -0.00002   0.00000  -0.00002   0.00537
   D60        3.13025   0.00000  -0.00009   0.00005  -0.00005   3.13020
   D61        3.12571   0.00000   0.00005  -0.00001   0.00005   3.12575
   D62       -0.02544   0.00000   0.00003   0.00001   0.00004  -0.02540
   D63       -0.00741   0.00000   0.00001   0.00000   0.00000  -0.00740
   D64        3.12463   0.00000  -0.00001   0.00001   0.00000   3.12463
   D65       -0.00151   0.00000   0.00003   0.00000   0.00003  -0.00147
   D66        3.02576   0.00000  -0.00014  -0.00010  -0.00024   3.02552
   D67       -3.12738   0.00000   0.00010  -0.00004   0.00006  -3.12732
   D68       -0.10011   0.00000  -0.00007  -0.00014  -0.00021  -0.10033
   D69        0.00680   0.00000   0.00001   0.00000   0.00002   0.00681
   D70       -3.13508   0.00000  -0.00005   0.00001  -0.00004  -3.13512
   D71       -3.12526   0.00000   0.00003  -0.00001   0.00002  -3.12524
   D72        0.01605   0.00000  -0.00003  -0.00001  -0.00004   0.01601
   D73       -0.00323   0.00000  -0.00002   0.00000  -0.00003  -0.00326
   D74       -2.98743   0.00000   0.00021   0.00014   0.00035  -2.98708
   D75        3.13865   0.00000   0.00004  -0.00001   0.00003   3.13868
   D76        0.15446   0.00000   0.00027   0.00014   0.00041   0.15487
   D77       -0.24175   0.00000   0.00015   0.00001   0.00016  -0.24159
   D78       -2.26014   0.00000   0.00008   0.00006   0.00015  -2.26000
   D79        1.09497   0.00000   0.00002   0.00004   0.00006   1.09504
   D80        2.73458   0.00000  -0.00009  -0.00014  -0.00023   2.73435
   D81        0.71618   0.00000  -0.00016  -0.00009  -0.00025   0.71594
   D82       -2.21189   0.00000  -0.00022  -0.00011  -0.00033  -2.21222
   D83       -1.05740   0.00000   0.00001   0.00000   0.00001  -1.05739
   D84        3.09663   0.00000   0.00001   0.00000   0.00001   3.09664
   D85        1.07238   0.00000   0.00001   0.00000   0.00001   1.07239
   D86        1.06785   0.00000   0.00001   0.00000   0.00002   1.06787
   D87       -1.06130   0.00000   0.00001   0.00000   0.00001  -1.06129
   D88       -3.08555   0.00000   0.00001   0.00000   0.00001  -3.08554
   D89       -3.13788   0.00000   0.00001   0.00000   0.00001  -3.13787
   D90        1.01615   0.00000   0.00001   0.00000   0.00001   1.01616
   D91       -1.00810   0.00000   0.00001   0.00000   0.00001  -1.00809
   D92       -0.09004   0.00000  -0.00005  -0.00009  -0.00013  -0.09017
   D93        3.05542   0.00000  -0.00004  -0.00009  -0.00012   3.05530
   D94        2.04121   0.00000  -0.00004  -0.00008  -0.00013   2.04108
   D95       -1.09652   0.00000  -0.00004  -0.00008  -0.00012  -1.09664
   D96       -2.22262   0.00000  -0.00005  -0.00008  -0.00013  -2.22275
   D97        0.92284   0.00000  -0.00004  -0.00008  -0.00012   0.92272
   D98       -3.13641   0.00000   0.00000   0.00000   0.00000  -3.13641
   D99        0.00476   0.00000  -0.00001   0.00004   0.00003   0.00479
   D100       0.00181   0.00000  -0.00001  -0.00001  -0.00001   0.00180
   D101      -3.14020   0.00000  -0.00002   0.00004   0.00002  -3.14018
   D102       3.13656   0.00000   0.00001   0.00000   0.00000   3.13657
   D103      -0.01304   0.00000  -0.00004   0.00000  -0.00004  -0.01308
   D104      -0.00209   0.00000   0.00001   0.00000   0.00001  -0.00208
   D105       3.13149   0.00000  -0.00003   0.00000  -0.00003   3.13146
   D106      -0.00090   0.00000   0.00000   0.00001   0.00001  -0.00089
   D107      -3.12337   0.00000  -0.00006   0.00000  -0.00006  -3.12343
   D108       3.14108   0.00000   0.00001  -0.00003  -0.00002   3.14106
   D109       0.01861   0.00000  -0.00005  -0.00004  -0.00009   0.01852
   D110       0.00161   0.00000  -0.00002   0.00001  -0.00001   0.00161
   D111       3.12993   0.00000  -0.00003  -0.00001  -0.00004   3.12989
   D112      -3.13195   0.00000   0.00003   0.00000   0.00004  -3.13191
   D113      -0.00364   0.00000   0.00001  -0.00001   0.00000  -0.00363
   D114      -0.00044   0.00000   0.00001  -0.00001   0.00000  -0.00044
   D115       3.12258   0.00000   0.00007   0.00000   0.00007   3.12264
   D116      -3.12837   0.00000   0.00003   0.00000   0.00003  -3.12834
   D117      -0.00535   0.00000   0.00009   0.00001   0.00010  -0.00525
   D118      -1.66151   0.00000   0.00010   0.00020   0.00030  -1.66122
   D119       1.11844   0.00000   0.00012   0.00017   0.00028   1.11873
   D120       2.82593   0.00000   0.00015   0.00024   0.00040   2.82633
   D121       1.50244   0.00000   0.00003   0.00019   0.00022   1.50265
   D122      -2.00079   0.00000   0.00005   0.00015   0.00020  -2.00059
   D123      -0.29330   0.00000   0.00008   0.00023   0.00032  -0.29298
   D124      -0.31982   0.00000  -0.00002  -0.00015  -0.00017  -0.31999
   D125      -3.07119   0.00000  -0.00004  -0.00012  -0.00015  -3.07135
   D126       1.49110   0.00000  -0.00008  -0.00019  -0.00027   1.49083
   D127       3.05179   0.00000  -0.00005  -0.00004  -0.00010   3.05170
   D128       0.30042   0.00000  -0.00007  -0.00001  -0.00008   0.30034
   D129      -1.42047   0.00000  -0.00011  -0.00009  -0.00020  -1.42067
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000948     0.000060     NO 
 RMS     Displacement     0.000226     0.000040     NO 
 Predicted change in Energy=-5.638326D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.601539   -3.737669    2.305031
      3          6           0       -1.687030   -3.148496    1.265346
      4          6           0       -1.508885   -1.834292    0.876999
      5          7           0       -0.791046   -3.877192    0.467930
      6          6           0       -0.104115   -3.022569   -0.351260
      7          7           0       -0.520879   -1.764019   -0.129486
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990481    4.853583    1.771170
     10          6           0       -0.391737    3.853479    0.819918
     11          6           0       -0.683261    2.514936    0.637888
     12          7           0        0.637998    4.119130   -0.096497
     13          6           0        0.947634    2.977185   -0.785248
     14          7           0        0.155523    1.977193   -0.361816
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345345   -0.344814    1.029914
     17          6           0        4.044477   -0.374247    0.270920
     18          6           0        2.743814   -0.035435    0.617878
     19          7           0        3.958828   -0.807853   -1.060653
     20          6           0        2.662723   -0.732317   -1.485009
     21          7           0        1.897022   -0.263101   -0.480306
     22          1           0       -4.032064   -3.117046    3.822804
     23          1           0       -4.026940   -2.063960    2.405346
     24          1           0       -2.706426   -1.967628    3.605675
     25          1           0       -3.309270   -4.429426    1.826166
     26          1           0       -2.012407   -4.336712    3.013913
     27          1           0       -2.006320   -0.960138    1.262568
     28          1           0       -0.673881   -4.885162    0.489753
     29          1           0        0.649913   -3.332662   -1.055678
     30          1           0       -2.886027    3.794977    2.128686
     31          1           0       -2.453242    4.964962    3.378503
     32          1           0       -1.606493    3.414563    3.316874
     33          1           0       -1.452204    5.674425    1.203972
     34          1           0       -0.193575    5.305397    2.378834
     35          1           0       -1.414776    1.922631    1.161879
     36          1           0        1.080528    5.022024   -0.234998
     37          1           0        1.709909    2.911010   -1.544242
     38          1           0        4.886979    1.321401    2.385569
     39          1           0        4.534000   -0.286305    3.070724
     40          1           0        6.204160    0.272555    2.927388
     41          1           0        5.731343   -1.370744    1.120186
     42          1           0        6.089339    0.215140    0.444728
     43          1           0        2.378918    0.344374    1.557384
     44          1           0        4.742490   -1.122120   -1.623587
     45          1           0        2.330978   -0.998831   -2.476294
     46          8           0       -1.878722    0.361466   -1.107851
     47          1           0       -2.498777   -0.368697   -1.296606
     48          1           0       -2.212974    1.237259   -1.380521
     49         27           0       -0.000551    0.054570   -0.583566
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547197   0.000000
     3  C    2.531547   1.504791   0.000000
     4  C    3.002362   2.618399   1.381912   0.000000
     5  N    3.877675   2.583078   1.403445   2.203650   0.000000
     6  C    4.758610   3.715424   2.266030   2.212239   1.368695
     7  N    4.388003   3.761823   2.285222   1.412128   2.212554
     8  C    6.996091   7.975397   7.504304   6.334804   8.481667
     9  C    7.981733   8.757290   8.048248   6.767271   8.829759
    10  C    7.504350   8.044521   7.134693   5.796725   7.748975
    11  C    6.316346   6.749388   5.785821   4.433353   6.395296
    12  N    8.487520   8.831264   7.751049   6.403127   8.142598
    13  C    8.081915   8.199739   6.976415   5.652244   7.181640
    14  N    6.763214   6.882813   5.684659   4.339624   5.988179
    15  C    9.117457   8.799722   7.805079   7.229402   7.573770
    16  C    9.257238   8.734435   7.574323   7.015868   7.102733
    17  C    8.259768   7.721383   6.444806   5.773985   5.974255
    18  C    7.100750   6.717575   5.453690   4.624768   5.222720
    19  N    8.626567   7.934107   6.539464   5.891007   5.858217
    20  C    7.812639   7.149055   5.685308   4.918917   5.062877
    21  N    6.798984   6.329912   4.921203   3.988875   4.602881
    22  H    1.094309   2.176054   3.469980   4.085297   4.726225
    23  H    1.097242   2.200713   2.819751   2.954520   4.184783
    24  H    1.096913   2.199028   2.812607   2.982877   4.142531
    25  H    2.177222   1.099419   2.141719   3.298033   2.913970
    26  H    2.176458   1.099292   2.138975   3.328970   2.860928
    27  H    2.834777   3.025838   2.211530   1.077150   3.258458
    28  H    4.363266   2.885800   2.155000   3.186691   1.014992
    29  H    5.814836   4.693648   3.298844   3.262018   2.166623
    30  H    6.531395   7.540080   7.098928   5.928905   8.124607
    31  H    7.675786   8.769842   8.419068   7.306106   9.456110
    32  H    6.322563   7.291665   6.876700   5.789041   7.870904
    33  H    8.746528   9.545723   8.826259   7.516047   9.602723
    34  H    8.597956   9.358461   8.656707   7.413549   9.398323
    35  H    5.332351   5.895270   5.079484   3.768884   5.874398
    36  H    9.472442   9.835731   8.756016   7.412872   9.121017
    37  H    8.843053   8.809678   7.493370   6.224222   7.508881
    38  H    9.200352   9.037620   8.028230   7.289805   7.933642
    39  H    8.262959   7.963298   7.081861   6.612500   6.930016
    40  H   10.024446   9.695853   8.759958   8.254331   8.497190
    41  H    9.410092   8.743175   7.629793   7.259127   7.017783
    42  H   10.240580   9.727116   8.512308   7.881627   8.005461
    43  H    6.668931   6.482824   5.368181   4.508273   5.390473
    44  H    9.510880   8.729827   7.334225   6.770510   6.525709
    45  H    8.136954   7.395406   5.896212   5.165958   5.167247
    46  O    5.369137   5.382670   4.241302   2.982912   4.651059
    47  H    5.009817   4.932781   3.866499   2.802216   4.282461
    48  H    6.027224   6.203563   5.148988   3.876411   5.621055
    49  Co   5.669674   5.430489   4.064766   2.824203   4.145995
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344182   0.000000
     8  C    8.085404   6.782838   0.000000
     9  C    8.205128   6.901135   1.547328   0.000000
    10  C    6.981005   5.698625   2.529798   1.504521   0.000000
    11  C    5.654891   4.350251   2.996719   2.616864   1.381961
    12  N    7.184672   5.996292   3.877630   2.584481   1.403831
    13  C    6.106683   5.006553   4.757065   3.716508   2.266796
    14  N    5.006510   3.808958   4.382273   3.759863   2.283952
    15  C    6.861969   6.617325   8.270359   7.746981   6.851948
    16  C    6.226928   6.145806   8.840623   8.228942   7.112234
    17  C    4.961002   4.788974   7.999974   7.411596   6.152647
    18  C    4.239445   3.768922   6.729908   6.259196   4.999615
    19  N    4.681422   4.674302   8.681570   8.035343   6.647704
    20  C    3.766435   3.610702   8.006491   7.426363   5.972598
    21  N    3.411139   2.867416   6.757328   6.291841   4.886228
    22  H    5.732410   5.457078   7.672510   8.774472   8.417691
    23  H    4.889414   4.336796   6.584462   7.581204   7.123508
    24  H    4.852037   4.332378   6.276938   7.269030   6.855911
    25  H    4.122311   4.324823   8.773512   9.568388   8.839177
    26  H    4.085699   4.327165   8.551034   9.330073   8.632462
    27  H    3.236735   2.188738   5.365130   5.923677   5.096442
    28  H    2.121601   3.185656   9.458638   9.827788   8.749427
    29  H    1.077460   2.165463   8.845758   8.814565   7.499568
    30  H    7.769692   6.449473   1.097151   2.200354   2.817407
    31  H    9.123058   7.830657   1.094314   2.176142   3.468653
    32  H    7.559697   6.314559   1.096948   2.199875   2.811239
    33  H    8.937215   7.614192   2.177511   1.099402   2.141946
    34  H    8.764499   7.508358   2.176766   1.099296   2.139522
    35  H    5.335020   4.007251   2.826933   3.023531   2.211723
    36  H    8.132182   6.973235   4.365224   2.888280   2.155438
    37  H    6.318327   5.369716   5.814610   4.696558   3.300669
    38  H    7.160400   6.714926   7.516739   6.884645   6.060324
    39  H    6.380379   6.162530   7.977293   7.656839   6.816658
    40  H    7.835925   7.662784   9.143789   8.607294   7.795531
    41  H    6.240693   6.388006   9.701215   9.184168   8.054488
    42  H    7.033863   6.924000   9.339191   8.567289   7.441950
    43  H    4.598335   3.962282   5.984883   5.633073   4.531468
    44  H    5.359114   5.508849   9.653947   8.949880   7.555633
    45  H    3.813262   3.771752   8.548414   7.957625   6.467078
    46  O    3.895299   2.705295   5.415942   5.408960   4.256944
    47  H    3.697448   2.687224   6.093756   6.241667   5.171659
    48  H    4.863415   3.665507   5.050955   4.950297   3.873427
    49  Co   3.087633   1.945301   5.676733   5.436476   4.068723
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204197   0.000000
    13  C    2.213326   1.369048   0.000000
    14  N    1.411430   2.211576   1.344143   0.000000
    15  C    6.569260   6.496844   5.996686   6.035150   0.000000
    16  C    6.684007   6.584430   5.802616   5.853450   1.542570
    17  C    5.552797   5.650622   4.683804   4.588418   2.551517
    18  C    4.271959   4.712240   3.777685   3.421946   3.093099
    19  N    5.956086   6.019358   4.844548   4.765499   3.874621
    20  C    5.123178   5.437280   4.146275   3.858633   4.792463
    21  N    3.952937   4.575631   3.390247   2.840030   4.458985
    22  H    7.285424   9.462169   9.119824   7.810134   9.959155
    23  H    5.938888   8.139500   7.767845   6.440582   9.545752
    24  H    5.744070   7.870189   7.555365   6.284373   8.327810
    25  H    7.518783   9.610170   8.933007   7.605052   9.767655
    26  H    7.372734   9.391515   8.757200   7.480699   8.605109
    27  H    3.770524   5.885443   5.331220   3.992506   7.431558
    28  H    7.401587   9.118223   8.128435   6.964553   8.079351
    29  H    6.232169   7.513280   6.322653   5.377771   6.795767
    30  H    2.951807   4.180343   4.884338   4.331047   8.846902
    31  H    4.080004   4.727242   5.731845   5.451826   9.045605
    32  H    2.972987   4.145510   4.852038   4.324753   7.569467
    33  H    3.300620   2.911891   4.122054   4.325044   8.673426
    34  H    3.325261   2.868102   4.090764   4.325503   7.391966
    35  H    1.077268   3.259141   3.237958   2.188713   6.959173
    36  H    3.187220   1.015004   2.121745   3.184763   6.841992
    37  H    3.262795   2.168989   1.077735   2.164778   5.927074
    38  H    5.958732   5.660546   5.321103   5.510431   1.096972
    39  H    6.401989   6.679669   6.195233   6.006397   1.097011
    40  H    7.596490   7.410950   6.980670   7.093000   1.094344
    41  H    7.515203   7.586910   6.739365   6.670440   2.169827
    42  H    7.155032   6.726900   5.964802   6.242236   2.170603
    43  H    3.864422   4.473802   3.803708   3.360492   2.980724
    44  H    6.912396   6.830048   5.648720   5.677857   4.321465
    45  H    5.579456   5.892635   4.536737   4.249746   5.843334
    46  O    3.018968   4.634302   3.864499   2.702832   7.940273
    47  H    3.918380   5.605373   4.830544   3.663651   8.604102
    48  H    2.836627   4.252286   3.656656   2.682357   8.415866
    49  Co   2.830450   4.143142   3.079190   1.941652   6.040584
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506385   0.000000
    18  C    2.652066   1.388128   0.000000
    19  N    2.550943   1.403010   2.211415   0.000000
    20  C    3.697494   2.262906   2.216834   1.365896   0.000000
    21  N    3.765418   2.277775   1.405310   2.210113   1.347549
    22  H   10.169626   9.239553   8.104344   9.645458   8.870173
    23  H    9.627409   8.518138   7.290614   8.795649   7.852370
    24  H    8.608083   7.696373   6.508872   8.218595   7.501254
    25  H    9.603147   8.540543   7.576736   8.618280   7.765127
    26  H    8.602791   7.740219   6.845699   8.044288   7.422182
    27  H    7.381039   6.159447   4.882056   6.403400   5.422273
    28  H    7.558943   6.531397   5.934383   6.363191   5.681438
    29  H    5.943400   4.694161   4.249342   4.162163   3.316251
    30  H    9.279044   8.298531   6.974934   8.843640   8.021459
    31  H    9.722529   8.965745   7.722332   9.702893   9.071154
    32  H    8.227463   7.454286   6.173510   8.244048   7.647280
    33  H    9.081202   8.226210   7.110034   8.742295   8.075245
    34  H    8.026464   7.393426   6.344581   8.151340   7.716327
    35  H    7.131477   5.989399   4.628588   6.424236   5.539022
    36  H    6.970769   6.177433   5.391828   6.553913   6.097401
    37  H    5.517524   4.420174   3.798060   4.372806   3.766324
    38  H    2.196399   2.838445   3.091746   4.155915   4.913903
    39  H    2.196954   2.843636   3.046991   4.203702   4.945230
    40  H    2.172352   3.484165   4.171653   4.702475   5.746372
    41  H    1.099852   2.135363   3.310694   2.866133   4.075667
    42  H    1.099781   2.135192   3.359361   2.802100   4.045153
    43  H    3.090776   2.223847   1.077069   3.267700   3.239748
    44  H    2.829966   2.153065   3.193705   1.014783   2.120514
    45  H    4.669866   3.297480   3.266874   2.165735   1.078764
    46  O    7.566771   6.125894   4.950102   5.953698   4.686505
    47  H    8.181902   6.728398   5.591159   6.476819   5.177720
    48  H    8.089582   6.669325   5.493914   6.509680   5.259521
    49  Co   5.598342   4.156475   2.997183   4.080204   2.919728
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.862304   0.000000
    23  H    6.831062   1.765844   0.000000
    24  H    6.386892   1.767943   1.787128   0.000000
    25  H    7.055746   2.496264   2.538884   3.096857   0.000000
    26  H    6.639842   2.494174   3.097435   2.538583   1.761020
    27  H    4.331230   3.912889   2.570461   2.644869   3.748504
    28  H    5.377175   5.051025   4.782435   4.727813   2.989811
    29  H    3.362817   6.765130   5.954935   5.903943   5.018272
    30  H    6.793556   7.208294   5.975397   5.951586   8.240841
    31  H    7.819709   8.246753   7.268377   6.940930   9.560181
    32  H    6.341798   6.985791   6.058354   5.501022   8.163934
    33  H    7.021989   9.529109   8.243492   8.108158  10.291920
    34  H    6.599504   9.367849   8.306793   7.792076  10.236199
    35  H    4.294439   6.271289   4.925700   4.772276   6.661758
    36  H    5.353446  10.433064   9.125175   8.828762  10.623024
    37  H    3.352902   9.905196   8.559264   8.356242   9.509669
    38  H    4.434380  10.065524   9.535146   8.364578  10.028132
    39  H    4.423122   9.052965   8.768836   7.452301   8.957191
    40  H    5.518219  10.819956  10.507485   9.212874  10.668958
    41  H    4.300054  10.279972   9.866928   8.816455   9.570090
    42  H    4.319713  11.178446  10.553550   9.597997  10.574224
    43  H    2.180237   7.629826   6.895950   5.949922   7.430807
    44  H    3.184602  10.518350   9.696507   9.140372   9.363221
    45  H    2.171079   9.200748   8.086286   7.956403   7.879882
    46  O    3.878162   6.406894   4.779130   5.322321   5.797204
    47  H    4.472197   6.009389   4.348983   5.160626   5.186341
    48  H    4.466938   7.024504   5.340535   5.947853   6.602729
    49  Co   1.926748   6.762273   5.443673   5.381523   6.071297
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803748   0.000000
    28  H    2.909267   4.216451   0.000000
    29  H    4.965645   4.249555   2.559501   0.000000
    30  H    8.226251   4.912755   9.106290   8.570081   0.000000
    31  H    9.319249   6.307434  10.418059   9.906669   1.765845
    32  H    7.767806   4.849540   8.817472   8.350786   1.787096
    33  H   10.188846   6.657920  10.612294   9.521163   2.538359
    34  H    9.832687   6.617327  10.375299   9.333992   3.097295
    35  H    6.554889   2.944558   6.880896   6.066186   2.570015
    36  H   10.378227   6.896202  10.087396   8.405934   4.777678
    37  H    9.336053   6.055934   8.402375   6.351829   5.949322
    38  H    8.944863   7.347389   8.546268   7.173228   8.161139
    39  H    7.698342   6.819037   7.411675   6.433787   8.520628
    40  H    9.421507   8.467771   8.935970   7.727358   9.781456
    41  H    8.505811   7.749858   7.333176   5.865529  10.097565
    42  H    9.641491   8.221304   8.470906   6.665243   9.808575
    43  H    6.581624   4.584647   6.148778   4.830957   6.320814
    44  H    8.801626   7.341837   6.925587   4.685957   9.820981
    45  H    7.755566   5.726495   5.738483   3.207942   8.450064
    46  O    6.251375   2.716948   5.615255   4.476975   4.824815
    47  H    5.878969   2.672394   5.188428   4.330980   5.405439
    48  H    7.100735   3.443426   6.584131   5.402391   4.394253
    49  Co   6.022688   2.908772   5.099641   3.481283   5.447287
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767631   0.000000
    33  H    2.496798   3.097602   0.000000
    34  H    2.494259   2.539982   1.760861   0.000000
    35  H    3.904819   2.628044   3.752217   3.796764   0.000000
    36  H    5.054521   4.734956   2.985129   2.921602   4.217114
    37  H    6.766385   5.906144   5.018775   4.974623   4.250135
    38  H    8.254714   6.885770   7.780118   6.456339   6.447558
    39  H    8.745976   7.173749   8.651573   7.354986   6.626540
    40  H    9.857627   8.427942   9.527344   8.158519   7.992994
    41  H   10.593800   9.031525  10.062047   9.014417   7.868613
    42  H   10.205074   8.815404   9.341045   8.314234   7.729267
    43  H    6.929363   5.329668   6.573572   5.648385   4.127885
    44  H   10.670147   9.235758   9.620933   9.038644   7.412237
    45  H    9.629862   8.279041   8.508183   8.347990   5.983471
    46  O    6.453652   5.382722   5.809818   6.280060   2.793593
    47  H    7.092717   6.032696   6.623257   7.142700   3.531203
    48  H    6.049943   5.212868   5.191032   5.895801   2.751482
    49  Co   6.769463   5.392776   6.073332   6.031937   2.921689
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562542   0.000000
    38  H    5.920393   5.297551   0.000000
    39  H    7.143712   6.284602   1.782905   0.000000
    40  H    7.668751   6.866965   1.768788   1.767004   0.000000
    41  H    8.020853   6.450157   3.092214   2.532634   2.487964
    42  H    6.975410   5.513903   2.536995   3.092956   2.485976
    43  H    5.174829   4.081088   2.816174   2.707828   4.063809
    44  H    7.286195   5.046680   4.697339   4.772694   4.979254
    45  H    6.545054   4.067100   5.962745   6.010858   6.768881
    46  O    5.589261   4.423674   7.674645   7.681348   9.034603
    47  H    6.557309   5.341426   8.424027   8.278908   9.695073
    48  H    5.146243   4.268167   8.037403   8.225356   9.504571
    49  Co   5.095668   3.465231   5.857351   5.833711   7.132514
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760521   0.000000
    43  H    3.790980   3.875813   0.000000
    44  H    2.927103   2.807168   4.225595   0.000000
    45  H    4.963414   4.912370   4.251713   2.560801   0.000000
    46  O    8.116514   8.119231   5.023074   6.804958   4.630834
    47  H    8.635963   8.782303   5.696107   7.287695   5.011513
    48  H    8.727393   8.561814   5.523948   7.348756   5.181536
    49  Co   6.147267   6.178182   3.213958   4.996266   3.182468
                   46         47         48         49
    46  O    0.000000
    47  H    0.976337   0.000000
    48  H    0.976262   1.633346   0.000000
    49  Co   1.973978   2.632245   2.632244   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.619181    1.949504    1.915186
      2          6           0       -5.020640    0.577856    1.322538
      3          6           0       -3.932449   -0.007741    0.463869
      4          6           0       -2.708598    0.517437    0.095011
      5          7           0       -3.969758   -1.274381   -0.139364
      6          6           0       -2.807091   -1.490422   -0.828462
      7          7           0       -2.013324   -0.412236   -0.708984
      8          6           0        1.839535    4.628877    1.688838
      9          6           0        3.041675    3.977954    0.964004
     10          6           0        2.629610    2.776103    0.158188
     11          6           0        1.375533    2.235660   -0.054015
     12          7           0        3.501640    1.936433   -0.552626
     13          6           0        2.788484    0.933625   -1.152689
     14          7           0        1.483674    1.088878   -0.869693
     15          6           0        2.612983   -3.521959    2.856952
     16          6           0        2.289810   -4.198436    1.508821
     17          6           0        1.618320   -3.282094    0.519572
     18          6           0        1.150676   -1.978285    0.610625
     19          7           0        1.333919   -3.673717   -0.797312
     20          6           0        0.721346   -2.647562   -1.458698
     21          7           0        0.596184   -1.597648   -0.623292
     22          1           0       -5.433759    2.337286    2.534540
     23          1           0       -4.427204    2.687977    1.126680
     24          1           0       -3.729978    1.865643    2.551977
     25          1           0       -5.940349    0.688166    0.730349
     26          1           0       -5.258000   -0.119029    2.138905
     27          1           0       -2.293156    1.473498    0.366319
     28          1           0       -4.743193   -1.928956   -0.079872
     29          1           0       -2.583995   -2.392571   -1.373692
     30          1           0        1.086249    4.986777    0.975952
     31          1           0        2.180199    5.493942    2.266016
     32          1           0        1.366604    3.929524    2.389220
     33          1           0        3.520176    4.718429    0.307179
     34          1           0        3.799680    3.682338    1.703254
     35          1           0        0.432998    2.585867    0.332625
     36          1           0        4.507081    2.058067   -0.619909
     37          1           0        3.223443    0.152008   -1.753853
     38          1           0        3.294514   -2.672183    2.727546
     39          1           0        1.703604   -3.170280    3.359729
     40          1           0        3.100656   -4.239694    3.523750
     41          1           0        1.643332   -5.070353    1.686312
     42          1           0        3.218017   -4.586926    1.064942
     43          1           0        1.178225   -1.314904    1.458706
     44          1           0        1.556875   -4.579009   -1.197963
     45          1           0        0.408629   -2.689789   -2.490278
     46          8           0       -0.908792    1.717755   -1.958693
     47          1           0       -1.838712    1.783069   -2.248894
     48          1           0       -0.341549    2.433740   -2.303203
     49         27           0       -0.176536    0.105589   -1.086161
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020438      0.1784720      0.1198162
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2243913647 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000014    0.000020    0.000036 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=2.08D-06 Max=4.74D-05 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.20D-07 Max=1.15D-05 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.41D-07 Max=9.57D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.74D-07 Max=1.07D-05 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.54D-07 Max=1.02D-05 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.50D-07 Max=1.16D-05 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.55D-07 Max=6.80D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.34D-07 Max=6.29D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=8.62D-08 Max=4.24D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=7.13D-08 Max=4.91D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=6.58D-08 Max=4.25D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=5.21D-08 Max=3.50D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=4.90D-08 Max=3.52D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.61D-08 Max=2.08D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.30D-08 Max=2.69D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.27D-09 Max=1.85D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=4.76D-09 Max=1.61D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.94D-09 Max=1.68D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.80D-09 Max=8.92D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.78D-09 Max=1.06D-07 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.71D-09 Max=9.54D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.05D-09 Max=3.67D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     0 RMS=6.53D-10 Max=2.70D-08 NDo=     1
 Linear equations converged to 2.897D-09 2.897D-08 after    22 iterations.
     Minimum is close to point  2 DX=  6.20D-06 DF=  0.00D+00 DXR=  6.20D-06 DFR=  0.00D+00 which will be used.
 SCF Done:  E(UB3LYP) =  -1135.54405933     a.u. after    2 cycles
            Convg  =    0.9412D-07                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000721   -0.000005224   -0.000001317
      3        6           0.000001279    0.000005525    0.000000977
      4        6          -0.000005393   -0.000004343    0.000000081
      5        7           0.000000166   -0.000000165   -0.000002386
      6        6          -0.000002606   -0.000001803   -0.000000128
      7        7           0.000008448    0.000001979    0.000004379
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002328    0.000000568   -0.000002632
     10        6           0.000000482    0.000002091   -0.000001257
     11        6           0.000003741   -0.000004307    0.000003822
     12        7          -0.000002504    0.000000773   -0.000000088
     13        6           0.000000697   -0.000000627   -0.000000257
     14        7           0.000001230    0.000003127   -0.000000407
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000816   -0.000001591   -0.000000904
     17        6           0.000000700    0.000002003    0.000001136
     18        6          -0.000001221   -0.000003325   -0.000004295
     19        7           0.000002122   -0.000000459    0.000000660
     20        6          -0.000003993    0.000003062   -0.000002730
     21        7           0.000001378   -0.000006185    0.000009465
     22        1           0.000000523   -0.000000220   -0.000000292
     23        1           0.000001178   -0.000000545    0.000000541
     24        1           0.000000391   -0.000000962   -0.000000777
     25        1           0.000000529    0.000000987    0.000000159
     26        1          -0.000000395    0.000001271   -0.000000120
     27        1           0.000001997    0.000000523    0.000000405
     28        1          -0.000000430    0.000000246    0.000001115
     29        1           0.000000164    0.000000878   -0.000000110
     30        1           0.000001483    0.000000358    0.000000651
     31        1           0.000000420    0.000000219   -0.000000239
     32        1          -0.000000107    0.000000924   -0.000001222
     33        1           0.000000372   -0.000000998    0.000001590
     34        1          -0.000001273   -0.000000354   -0.000000160
     35        1          -0.000002206    0.000000113   -0.000002922
     36        1           0.000000145    0.000000005    0.000000177
     37        1           0.000000648    0.000000459    0.000000930
     38        1          -0.000000013   -0.000000474   -0.000000360
     39        1          -0.000000342    0.000000045   -0.000000108
     40        1          -0.000000092    0.000000067   -0.000000132
     41        1          -0.000000130    0.000000598   -0.000000025
     42        1           0.000000631    0.000000356   -0.000000055
     43        1           0.000000098    0.000000442   -0.000000331
     44        1           0.000000057   -0.000000938    0.000000443
     45        1           0.000000485   -0.000000279   -0.000000033
     46        8          -0.000004975   -0.000014392    0.000008398
     47        1          -0.000000514    0.000004695   -0.000004126
     48        1           0.000002767    0.000000189   -0.000001918
     49       27          -0.000003499    0.000014221   -0.000008926
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014392 RMS     0.000002863

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000006529 RMS     0.000001076
 Search for a local minimum.
 Step number  57 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55   56   57
 DE=  3.69D-08 DEPred=-5.64D-09 R=-6.55D+00
 Trust test=-6.55D+00 RLast= 1.38D-03 DXMaxT set to 8.58D-02
 ITU= -1 -1 -1  0  0  0  1  1  1  1  1  1  1  1  0 -1 -1  0  0  1
 ITU=  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00105   0.00168   0.00181   0.00231   0.00240
     Eigenvalues ---    0.00261   0.00269   0.00361   0.00462   0.00776
     Eigenvalues ---    0.00990   0.01287   0.01418   0.01475   0.01495
     Eigenvalues ---    0.01774   0.01850   0.01861   0.01909   0.01939
     Eigenvalues ---    0.02048   0.02141   0.02177   0.02228   0.02240
     Eigenvalues ---    0.02409   0.03209   0.03503   0.03928   0.04062
     Eigenvalues ---    0.04181   0.04370   0.04486   0.04508   0.04752
     Eigenvalues ---    0.04876   0.05183   0.05308   0.05327   0.05342
     Eigenvalues ---    0.05392   0.05422   0.05489   0.05572   0.05630
     Eigenvalues ---    0.05664   0.06164   0.07749   0.09351   0.09398
     Eigenvalues ---    0.09567   0.09877   0.11319   0.11813   0.11942
     Eigenvalues ---    0.12755   0.13019   0.13245   0.13667   0.15875
     Eigenvalues ---    0.15950   0.15968   0.15982   0.15995   0.16000
     Eigenvalues ---    0.16003   0.16005   0.16007   0.16021   0.16047
     Eigenvalues ---    0.16052   0.16076   0.16083   0.16137   0.16221
     Eigenvalues ---    0.16290   0.16370   0.16451   0.17644   0.21492
     Eigenvalues ---    0.22101   0.22297   0.22816   0.23066   0.23426
     Eigenvalues ---    0.23565   0.23766   0.24306   0.24659   0.25328
     Eigenvalues ---    0.25911   0.27488   0.27920   0.28032   0.30478
     Eigenvalues ---    0.31859   0.32266   0.32320   0.33716   0.33749
     Eigenvalues ---    0.33775   0.33851   0.33994   0.34017   0.34031
     Eigenvalues ---    0.34062   0.34110   0.34182   0.34210   0.34255
     Eigenvalues ---    0.34350   0.34521   0.36029   0.36146   0.36198
     Eigenvalues ---    0.36338   0.36372   0.36424   0.38913   0.39603
     Eigenvalues ---    0.40221   0.42719   0.42844   0.42944   0.45290
     Eigenvalues ---    0.45439   0.45498   0.45576   0.45612   0.45985
     Eigenvalues ---    0.47475   0.49492   0.49857   0.50409   0.50886
     Eigenvalues ---    0.54372   0.54768   0.549811000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    57   56   55   54   53
 RFO step:  Lambda=-9.09579841D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.58300   -0.49830   -0.25288    0.22569   -0.05751
 Iteration  1 RMS(Cart)=  0.00011457 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00000   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00000   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92378   0.00000   0.00000   0.00000   0.00000   2.92378
    R2        2.06794   0.00000   0.00000   0.00000   0.00000   2.06794
    R3        2.07349   0.00000   0.00000   0.00000  -0.00001   2.07348
    R4        2.07286   0.00000   0.00000   0.00000   0.00000   2.07286
    R5        2.84364   0.00000   0.00000   0.00000   0.00000   2.84364
    R6        2.07760   0.00000   0.00000   0.00000   0.00000   2.07760
    R7        2.07736   0.00000   0.00000   0.00000   0.00000   2.07736
    R8        2.61144   0.00000   0.00000   0.00000   0.00000   2.61143
    R9        2.65213   0.00000   0.00000   0.00000   0.00000   2.65212
   R10        2.66854   0.00000   0.00000   0.00000   0.00000   2.66854
   R11        2.03552   0.00000   0.00000   0.00000   0.00000   2.03552
   R12        2.58646   0.00000   0.00000   0.00000   0.00000   2.58646
   R13        1.91806   0.00000   0.00000   0.00000   0.00000   1.91806
   R14        2.54014   0.00000   0.00000   0.00000   0.00000   2.54014
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.67609   0.00000   0.00000  -0.00002  -0.00002   3.67606
   R17        2.92403   0.00000   0.00000   0.00000   0.00000   2.92403
   R18        2.07331   0.00000   0.00000   0.00000   0.00000   2.07331
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
   R20        2.07293   0.00000   0.00000   0.00000   0.00000   2.07293
   R21        2.84313   0.00000   0.00000   0.00000   0.00000   2.84313
   R22        2.07757   0.00000   0.00000   0.00000   0.00000   2.07757
   R23        2.07737   0.00000   0.00000   0.00000   0.00000   2.07737
   R24        2.61153   0.00000   0.00000   0.00000   0.00000   2.61153
   R25        2.65286   0.00000   0.00000   0.00000   0.00000   2.65285
   R26        2.66722   0.00000   0.00000   0.00000   0.00000   2.66722
   R27        2.03574   0.00000   0.00000   0.00000   0.00000   2.03574
   R28        2.58713   0.00000   0.00000   0.00000   0.00000   2.58713
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54006   0.00000   0.00000   0.00000   0.00000   2.54006
   R31        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R32        3.66919   0.00000   0.00000   0.00001   0.00001   3.66920
   R33        2.91503   0.00000   0.00000   0.00000   0.00000   2.91504
   R34        2.07298   0.00000   0.00000   0.00000   0.00000   2.07297
   R35        2.07305   0.00000   0.00000   0.00000   0.00000   2.07305
   R36        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R37        2.84666   0.00000   0.00000   0.00000   0.00000   2.84665
   R38        2.07842   0.00000   0.00000   0.00000   0.00000   2.07842
   R39        2.07829   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62318   0.00000   0.00000   0.00000   0.00000   2.62318
   R41        2.65130   0.00000   0.00000   0.00000   0.00000   2.65130
   R42        2.65565   0.00000  -0.00001  -0.00001  -0.00001   2.65564
   R43        2.03536   0.00000   0.00000   0.00000   0.00000   2.03536
   R44        2.58117   0.00000   0.00000   0.00000   0.00001   2.58118
   R45        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R46        2.54650   0.00000   0.00000   0.00000   0.00000   2.54650
   R47        2.03857   0.00000   0.00000   0.00000   0.00000   2.03857
   R48        3.64103   0.00000   0.00000   0.00001   0.00001   3.64103
   R49        1.84501   0.00000   0.00001  -0.00001   0.00000   1.84501
   R50        1.84487   0.00000   0.00000   0.00000   0.00000   1.84487
   R51        3.73028   0.00000   0.00001  -0.00003  -0.00002   3.73025
    A1        1.91538   0.00000   0.00000   0.00000   0.00000   1.91538
    A2        1.94636   0.00000   0.00000   0.00000   0.00000   1.94636
    A3        1.94436   0.00000  -0.00001   0.00000  -0.00001   1.94435
    A4        1.87388   0.00000   0.00000   0.00000   0.00001   1.87389
    A5        1.87753   0.00000   0.00000   0.00000   0.00000   1.87754
    A6        1.90372   0.00000   0.00000   0.00000   0.00000   1.90372
    A7        1.95620   0.00000   0.00000   0.00000   0.00000   1.95620
    A8        1.91180   0.00000   0.00000   0.00000   0.00000   1.91180
    A9        1.91089   0.00000   0.00000   0.00000   0.00000   1.91089
   A10        1.91413   0.00000   0.00000   0.00000   0.00000   1.91414
   A11        1.91050   0.00000   0.00000   0.00000   0.00000   1.91050
   A12        1.85770   0.00000   0.00000   0.00000   0.00000   1.85771
   A13        2.27163   0.00000   0.00000   0.00001   0.00000   2.27163
   A14        2.18617   0.00000   0.00000  -0.00001   0.00000   2.18617
   A15        1.82534   0.00000   0.00000   0.00000   0.00000   1.82535
   A16        1.91539   0.00000   0.00000   0.00000   0.00000   1.91539
   A17        2.22895   0.00000   0.00001   0.00000   0.00001   2.22896
   A18        2.13868   0.00000  -0.00001   0.00000  -0.00001   2.13867
   A19        1.91376   0.00000   0.00000   0.00000   0.00000   1.91376
   A20        2.18598   0.00000   0.00000  -0.00001   0.00000   2.18597
   A21        2.18343   0.00000   0.00000   0.00000   0.00000   2.18343
   A22        1.90739   0.00000   0.00000   0.00000   0.00000   1.90738
   A23        2.16859   0.00000   0.00000   0.00001   0.00001   2.16860
   A24        2.20720   0.00000   0.00000   0.00000   0.00000   2.20720
   A25        1.86286   0.00000   0.00000   0.00000   0.00000   1.86286
   A26        1.98235   0.00000   0.00002   0.00002   0.00004   1.98239
   A27        2.42472   0.00000  -0.00001  -0.00001  -0.00002   2.42470
   A28        1.94579   0.00000   0.00000   0.00000   0.00000   1.94579
   A29        1.91534   0.00000   0.00000   0.00000   0.00000   1.91534
   A30        1.94534   0.00000   0.00000   0.00000   0.00000   1.94533
   A31        1.87399   0.00000   0.00000   0.00000   0.00000   1.87399
   A32        1.90374   0.00000   0.00000   0.00000   0.00000   1.90374
   A33        1.87700   0.00000   0.00000   0.00001   0.00000   1.87701
   A34        1.95429   0.00000  -0.00001   0.00000   0.00000   1.95428
   A35        1.91205   0.00000   0.00000   0.00000   0.00000   1.91205
   A36        1.91115   0.00000   0.00000  -0.00001  -0.00001   1.91114
   A37        1.91479   0.00000  -0.00001   0.00001   0.00000   1.91479
   A38        1.91157   0.00000   0.00001   0.00000   0.00001   1.91158
   A39        1.85748   0.00000   0.00000   0.00000   0.00000   1.85748
   A40        2.26944   0.00000   0.00000   0.00000   0.00000   2.26943
   A41        2.18813   0.00000   0.00001   0.00000   0.00000   2.18813
   A42        1.82558   0.00000   0.00000   0.00000   0.00000   1.82558
   A43        1.91448   0.00000   0.00001  -0.00001   0.00000   1.91447
   A44        2.22903   0.00000   0.00000   0.00001   0.00001   2.22904
   A45        2.13955   0.00000  -0.00001   0.00000   0.00000   2.13955
   A46        1.91396   0.00000   0.00000   0.00000   0.00000   1.91396
   A47        2.18611   0.00000   0.00000   0.00000   0.00000   2.18611
   A48        2.18307   0.00000   0.00000   0.00000   0.00000   2.18307
   A49        1.90581   0.00000   0.00000   0.00000   0.00000   1.90581
   A50        2.17182   0.00000   0.00000   0.00000   0.00000   2.17181
   A51        2.20556   0.00000   0.00000   0.00000   0.00001   2.20556
   A52        1.86491   0.00000  -0.00001   0.00000   0.00000   1.86491
   A53        1.99367   0.00000  -0.00002  -0.00003  -0.00005   1.99362
   A54        2.41594   0.00000   0.00000   0.00002   0.00002   2.41596
   A55        1.94634   0.00000   0.00000  -0.00001   0.00000   1.94634
   A56        1.94708   0.00000   0.00000   0.00000   0.00000   1.94708
   A57        1.91585   0.00000   0.00000   0.00000   0.00000   1.91585
   A58        1.89731   0.00000   0.00000   0.00000   0.00000   1.89731
   A59        1.87872   0.00000   0.00000   0.00000   0.00000   1.87872
   A60        1.87592   0.00000   0.00000   0.00000   0.00000   1.87592
   A61        1.98291   0.00000   0.00000   0.00000   0.00000   1.98291
   A62        1.90685   0.00000   0.00001   0.00000   0.00000   1.90685
   A63        1.90797   0.00000   0.00000   0.00000   0.00000   1.90797
   A64        1.90308   0.00000   0.00000   0.00000   0.00000   1.90308
   A65        1.90292   0.00000   0.00000   0.00000   0.00000   1.90292
   A66        1.85582   0.00000   0.00000   0.00000   0.00000   1.85582
   A67        2.31645   0.00000   0.00000   0.00000   0.00000   2.31645
   A68        2.13762   0.00000   0.00000   0.00000   0.00000   2.13762
   A69        1.82911   0.00000   0.00000   0.00000   0.00000   1.82911
   A70        1.90682   0.00000   0.00000   0.00001   0.00000   1.90682
   A71        2.24149   0.00000   0.00000   0.00000   0.00000   2.24149
   A72        2.13487   0.00000   0.00000   0.00000   0.00000   2.13487
   A73        1.91314   0.00000   0.00000   0.00000   0.00000   1.91314
   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18655   0.00000   0.00000   0.00000   0.00000   2.18655
   A76        1.90372   0.00000   0.00000   0.00000   0.00000   1.90371
   A77        2.16957   0.00000   0.00000   0.00000   0.00000   2.16957
   A78        2.20981   0.00000   0.00000   0.00000   0.00001   2.20981
   A79        1.87199   0.00000   0.00000   0.00000   0.00000   1.87199
   A80        2.22511   0.00000   0.00003   0.00002   0.00005   2.22516
   A81        2.18593   0.00000  -0.00004  -0.00002  -0.00005   2.18587
   A82        1.98172   0.00000   0.00000   0.00000  -0.00001   1.98172
   A83        2.14045   0.00001   0.00002   0.00004   0.00005   2.14050
   A84        2.14054  -0.00001  -0.00004  -0.00004  -0.00008   2.14046
   A85        2.74026   0.00000   0.00001   0.00001   0.00002   2.74028
   A86        1.66773   0.00000  -0.00002  -0.00002  -0.00004   1.66769
   A87        1.52362   0.00000  -0.00001   0.00000  -0.00001   1.52362
   A88        1.64885   0.00000   0.00002   0.00001   0.00002   1.64887
   A89        1.52365   0.00000  -0.00001   0.00001   0.00000   1.52365
   A90        2.92635   0.00000   0.00006   0.00000   0.00006   2.92641
    D1       -3.13727   0.00000  -0.00001   0.00000  -0.00002  -3.13729
    D2        1.01717   0.00000  -0.00002   0.00000  -0.00002   1.01715
    D3       -1.01379   0.00000  -0.00002   0.00000  -0.00002  -1.01381
    D4        1.07175   0.00000  -0.00002  -0.00001  -0.00003   1.07173
    D5       -1.05699   0.00000  -0.00003   0.00000  -0.00003  -1.05702
    D6       -3.08794   0.00000  -0.00002  -0.00001  -0.00003  -3.08797
    D7       -1.05983   0.00000  -0.00002   0.00000  -0.00002  -1.05985
    D8        3.09461   0.00000  -0.00002   0.00000  -0.00002   3.09459
    D9        1.06366   0.00000  -0.00002   0.00000  -0.00002   1.06363
   D10       -0.06162   0.00000   0.00008  -0.00009  -0.00001  -0.06163
   D11        3.06860   0.00000   0.00008  -0.00008   0.00000   3.06860
   D12        2.06579   0.00000   0.00008  -0.00009  -0.00001   2.06578
   D13       -1.08718   0.00000   0.00009  -0.00008   0.00001  -1.08717
   D14       -2.18533   0.00000   0.00008  -0.00009  -0.00001  -2.18534
   D15        0.94489   0.00000   0.00008  -0.00007   0.00001   0.94489
   D16        3.12652   0.00000   0.00000   0.00001   0.00000   3.12652
   D17        0.00415   0.00000   0.00002   0.00002   0.00004   0.00418
   D18       -0.00548   0.00000  -0.00001   0.00000  -0.00001  -0.00549
   D19       -3.12785   0.00000   0.00002   0.00000   0.00002  -3.12782
   D20       -3.12463   0.00000  -0.00001  -0.00001  -0.00001  -3.12465
   D21        0.02381   0.00000   0.00003  -0.00002   0.00001   0.02382
   D22        0.00797   0.00000   0.00000   0.00000   0.00000   0.00797
   D23       -3.12677   0.00000   0.00003  -0.00001   0.00002  -3.12674
   D24        0.00107   0.00000   0.00002   0.00000   0.00002   0.00109
   D25       -3.00008   0.00000  -0.00004  -0.00004  -0.00009  -3.00017
   D26        3.12462   0.00000  -0.00001   0.00000  -0.00001   3.12461
   D27        0.12347   0.00000  -0.00007  -0.00005  -0.00012   0.12335
   D28       -0.00767   0.00000   0.00001   0.00000   0.00001  -0.00766
   D29        3.13276   0.00000  -0.00002   0.00001  -0.00001   3.13275
   D30        3.12708   0.00000  -0.00002   0.00001  -0.00001   3.12707
   D31       -0.01567   0.00000  -0.00005   0.00002  -0.00004  -0.01571
   D32        0.00403   0.00000  -0.00002   0.00000  -0.00002   0.00401
   D33        2.94910   0.00000   0.00007   0.00007   0.00014   2.94924
   D34       -3.13638   0.00000   0.00001  -0.00001   0.00001  -3.13637
   D35       -0.19130   0.00000   0.00010   0.00006   0.00016  -0.19114
   D36        0.27944   0.00000   0.00001   0.00005   0.00006   0.27949
   D37        2.29438   0.00000   0.00000   0.00002   0.00003   2.29441
   D38       -1.05719   0.00000   0.00006   0.00002   0.00008  -1.05711
   D39       -2.65669   0.00000  -0.00008  -0.00002  -0.00010  -2.65680
   D40       -0.64175   0.00000  -0.00008  -0.00005  -0.00013  -0.64188
   D41        2.28987   0.00000  -0.00003  -0.00005  -0.00009   2.28978
   D42       -1.07237   0.00000   0.00000  -0.00002  -0.00001  -1.07238
   D43        1.05609   0.00000  -0.00001   0.00000  -0.00001   1.05608
   D44        3.08706   0.00000  -0.00001  -0.00001  -0.00002   3.08705
   D45        3.13690   0.00000   0.00000  -0.00001  -0.00001   3.13689
   D46       -1.01782   0.00000  -0.00001   0.00000  -0.00001  -1.01783
   D47        1.01315   0.00000  -0.00001  -0.00001  -0.00002   1.01314
   D48        1.05953   0.00000   0.00001  -0.00002  -0.00001   1.05952
   D49       -3.09519   0.00000  -0.00001  -0.00001  -0.00001  -3.09520
   D50       -1.06421   0.00000  -0.00001  -0.00001  -0.00002  -1.06423
   D51        0.04959   0.00000   0.00005   0.00008   0.00013   0.04972
   D52       -3.08134   0.00000   0.00002   0.00009   0.00011  -3.08123
   D53       -2.07731   0.00000   0.00006   0.00007   0.00013  -2.07717
   D54        1.07495   0.00000   0.00003   0.00008   0.00011   1.07506
   D55        2.17310   0.00000   0.00006   0.00007   0.00013   2.17323
   D56       -0.95783   0.00000   0.00003   0.00008   0.00011  -0.95772
   D57       -3.12724   0.00000  -0.00003   0.00001  -0.00002  -3.12726
   D58       -0.00241   0.00000  -0.00002   0.00005   0.00004  -0.00238
   D59        0.00537   0.00000  -0.00001   0.00000  -0.00001   0.00537
   D60        3.13020   0.00000   0.00000   0.00005   0.00005   3.13025
   D61        3.12575   0.00000   0.00002  -0.00001   0.00000   3.12576
   D62       -0.02540   0.00000   0.00003   0.00000   0.00003  -0.02537
   D63       -0.00740   0.00000   0.00000  -0.00001  -0.00001  -0.00741
   D64        3.12463   0.00000   0.00001   0.00000   0.00001   3.12464
   D65       -0.00147   0.00000   0.00002   0.00001   0.00002  -0.00145
   D66        3.02552   0.00000  -0.00013  -0.00003  -0.00016   3.02536
   D67       -3.12732   0.00000   0.00000  -0.00004  -0.00003  -3.12736
   D68       -0.10033   0.00000  -0.00014  -0.00007  -0.00022  -0.10054
   D69        0.00681   0.00000   0.00001   0.00001   0.00002   0.00684
   D70       -3.13512   0.00000  -0.00001   0.00001   0.00001  -3.13511
   D71       -3.12524   0.00000   0.00000   0.00000   0.00000  -3.12524
   D72        0.01601   0.00000  -0.00002   0.00001  -0.00002   0.01600
   D73       -0.00326   0.00000  -0.00002  -0.00001  -0.00003  -0.00329
   D74       -2.98708   0.00000   0.00018   0.00005   0.00023  -2.98684
   D75        3.13868   0.00000   0.00001  -0.00002  -0.00001   3.13867
   D76        0.15487   0.00000   0.00021   0.00004   0.00025   0.15512
   D77       -0.24159   0.00000   0.00007  -0.00004   0.00003  -0.24156
   D78       -2.26000   0.00000   0.00007  -0.00001   0.00007  -2.25993
   D79        1.09504   0.00000   0.00002  -0.00001   0.00001   1.09504
   D80        2.73435   0.00000  -0.00014  -0.00010  -0.00024   2.73411
   D81        0.71594   0.00000  -0.00014  -0.00006  -0.00020   0.71574
   D82       -2.21222   0.00000  -0.00019  -0.00007  -0.00026  -2.21248
   D83       -1.05739   0.00000   0.00002  -0.00001   0.00001  -1.05738
   D84        3.09664   0.00000   0.00001  -0.00001   0.00000   3.09664
   D85        1.07239   0.00000   0.00001  -0.00001   0.00000   1.07240
   D86        1.06787   0.00000   0.00002  -0.00001   0.00000   1.06787
   D87       -1.06129   0.00000   0.00001  -0.00001   0.00000  -1.06129
   D88       -3.08554   0.00000   0.00001  -0.00001   0.00000  -3.08553
   D89       -3.13787   0.00000   0.00001  -0.00001   0.00000  -3.13786
   D90        1.01616   0.00000   0.00001  -0.00001   0.00000   1.01616
   D91       -1.00809   0.00000   0.00001  -0.00001   0.00000  -1.00809
   D92       -0.09017   0.00000  -0.00001  -0.00014  -0.00015  -0.09032
   D93        3.05530   0.00000  -0.00001  -0.00011  -0.00013   3.05517
   D94        2.04108   0.00000  -0.00001  -0.00014  -0.00015   2.04093
   D95       -1.09664   0.00000  -0.00001  -0.00012  -0.00012  -1.09676
   D96       -2.22275   0.00000  -0.00001  -0.00014  -0.00015  -2.22290
   D97        0.92272   0.00000  -0.00001  -0.00012  -0.00012   0.92259
   D98       -3.13641   0.00000  -0.00001   0.00001   0.00001  -3.13641
   D99        0.00479   0.00000   0.00002   0.00001   0.00003   0.00482
   D100       0.00180   0.00000  -0.00001   0.00000  -0.00001   0.00178
   D101      -3.14018   0.00000   0.00002  -0.00001   0.00001  -3.14017
   D102       3.13657   0.00000   0.00001   0.00000   0.00000   3.13657
   D103      -0.01308   0.00000  -0.00002   0.00001  -0.00001  -0.01309
   D104      -0.00208   0.00000   0.00001   0.00001   0.00002  -0.00206
   D105       3.13146   0.00000  -0.00002   0.00002   0.00001   3.13146
   D106      -0.00089   0.00000   0.00000   0.00000   0.00000  -0.00089
   D107      -3.12343   0.00000  -0.00005   0.00003  -0.00002  -3.12346
   D108       3.14106   0.00000  -0.00002   0.00000  -0.00002   3.14104
   D109       0.01852   0.00000  -0.00008   0.00003  -0.00005   0.01847
   D110       0.00161   0.00000  -0.00001  -0.00001  -0.00002   0.00158
   D111       3.12989   0.00000  -0.00003   0.00001  -0.00002   3.12987
   D112      -3.13191   0.00000   0.00002  -0.00003  -0.00001  -3.13192
   D113      -0.00363   0.00000   0.00000   0.00000  -0.00001  -0.00364
   D114      -0.00044   0.00000   0.00000   0.00001   0.00002  -0.00043
   D115       3.12264   0.00000   0.00006  -0.00002   0.00004   3.12268
   D116      -3.12834   0.00000   0.00003  -0.00001   0.00001  -3.12832
   D117      -0.00525   0.00000   0.00008  -0.00004   0.00004  -0.00521
   D118      -1.66122   0.00000   0.00010   0.00007   0.00017  -1.66104
   D119       1.11873   0.00000   0.00011   0.00008   0.00018   1.11891
   D120       2.82633   0.00000   0.00017   0.00017   0.00033   2.82667
   D121       1.50265   0.00000   0.00004   0.00011   0.00015   1.50280
   D122      -2.00059   0.00000   0.00004   0.00011   0.00016  -2.00043
   D123      -0.29298   0.00000   0.00010   0.00020   0.00031  -0.29268
   D124      -0.31999   0.00000  -0.00013   0.00006  -0.00007  -0.32006
   D125      -3.07135   0.00000  -0.00014   0.00005  -0.00009  -3.07144
   D126       1.49083   0.00000  -0.00020  -0.00004  -0.00024   1.49059
   D127       3.05170   0.00000   0.00000   0.00011   0.00010   3.05180
   D128       0.30034   0.00000  -0.00001   0.00010   0.00009   0.30043
   D129      -1.42067   0.00000  -0.00007   0.00001  -0.00006  -1.42073
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000676     0.000060     NO 
 RMS     Displacement     0.000115     0.000040     NO 
 Predicted change in Energy=-2.762809D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.601495   -3.737634    2.305024
      3          6           0       -1.686972   -3.148416    1.265375
      4          6           0       -1.508855   -1.834202    0.877053
      5          7           0       -0.790957   -3.877077    0.467965
      6          6           0       -0.104033   -3.022427   -0.351202
      7          7           0       -0.520821   -1.763889   -0.129403
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990556    4.853643    1.771125
     10          6           0       -0.391810    3.853573    0.819840
     11          6           0       -0.683379    2.515052    0.637725
     12          7           0        0.637956    4.119242   -0.096532
     13          6           0        0.947578    2.977325   -0.785336
     14          7           0        0.155406    1.977340   -0.361996
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345301   -0.344858    1.029929
     17          6           0        4.044438   -0.374194    0.270925
     18          6           0        2.743775   -0.035404    0.617911
     19          7           0        3.958784   -0.807682   -1.060685
     20          6           0        2.662680   -0.732072   -1.485042
     21          7           0        1.896984   -0.262949   -0.480291
     22          1           0       -4.032085   -3.117081    3.822763
     23          1           0       -4.026916   -2.063941    2.405344
     24          1           0       -2.706448   -1.967645    3.605719
     25          1           0       -3.309197   -4.429395    1.826129
     26          1           0       -2.012368   -4.336674    3.013909
     27          1           0       -2.006297   -0.960058    1.262634
     28          1           0       -0.673784   -4.885047    0.489763
     29          1           0        0.650023   -3.332485   -1.055605
     30          1           0       -2.886038    3.794951    2.128725
     31          1           0       -2.453239    4.964936    3.378535
     32          1           0       -1.606423    3.414573    3.316835
     33          1           0       -1.452347    5.674467    1.203956
     34          1           0       -0.193650    5.305494    2.378759
     35          1           0       -1.414956    1.922748    1.161632
     36          1           0        1.080529    5.022126   -0.234962
     37          1           0        1.709876    2.911172   -1.544308
     38          1           0        4.887066    1.321427    2.385538
     39          1           0        4.533948   -0.286230    3.070733
     40          1           0        6.204156    0.272485    2.927394
     41          1           0        5.731212   -1.370817    1.120226
     42          1           0        6.089350    0.215022    0.444738
     43          1           0        2.378886    0.344336    1.557448
     44          1           0        4.742444   -1.121911   -1.623644
     45          1           0        2.330940   -0.998473   -2.476360
     46          8           0       -1.878793    0.361458   -1.107821
     47          1           0       -2.498841   -0.368709   -1.296575
     48          1           0       -2.213011    1.237232   -1.380596
     49         27           0       -0.000596    0.054687   -0.583601
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547198   0.000000
     3  C    2.531549   1.504792   0.000000
     4  C    3.002366   2.618399   1.381911   0.000000
     5  N    3.877673   2.583075   1.403443   2.203649   0.000000
     6  C    4.758613   3.715424   2.266030   2.212242   1.368695
     7  N    4.388007   3.761822   2.285220   1.412129   2.212552
     8  C    6.996091   7.975359   7.504223   6.334705   8.481561
     9  C    7.981774   8.757294   8.048212   6.767220   8.829696
    10  C    7.504426   8.044557   7.134690   5.796710   7.748941
    11  C    6.316453   6.749455   5.785846   4.433362   6.395288
    12  N    8.487603   8.831309   7.751060   6.403137   8.142577
    13  C    8.082024   8.199812   6.976458   5.652291   7.181650
    14  N    6.763344   6.882908   5.684722   4.339684   5.988208
    15  C    9.117457   8.799667   7.804988   7.229336   7.573628
    16  C    9.257183   8.734321   7.574183   7.015766   7.102538
    17  C    8.259745   7.721315   6.444711   5.773913   5.974115
    18  C    7.100717   6.717497   5.453584   4.624683   5.222573
    19  N    8.626582   7.934096   6.539431   5.890980   5.858157
    20  C    7.812686   7.149094   5.685331   4.918932   5.062895
    21  N    6.799000   6.329908   4.921180   3.988854   4.602840
    22  H    1.094309   2.176053   3.469981   4.085300   4.726222
    23  H    1.097239   2.200713   2.819743   2.954503   4.184773
    24  H    1.096910   2.199019   2.812608   2.982894   4.142528
    25  H    2.177221   1.099416   2.141721   3.298031   2.913966
    26  H    2.176453   1.099290   2.138974   3.328970   2.860927
    27  H    2.834793   3.025850   2.211535   1.077149   3.258458
    28  H    4.363260   2.885792   2.154997   3.186689   1.014992
    29  H    5.814839   4.693649   3.298845   3.262020   2.166626
    30  H    6.531362   7.540019   7.098836   5.928801   8.124500
    31  H    7.675761   8.769785   8.418971   7.305994   9.455992
    32  H    6.322591   7.291639   6.876612   5.788928   7.870781
    33  H    8.746540   9.545708   8.826215   7.515994   9.602661
    34  H    8.598024   9.358489   8.656687   7.413511   9.398272
    35  H    5.332474   5.895350   5.079514   3.768883   5.874395
    36  H    9.472512   9.835763   8.756017   7.412876   9.120986
    37  H    8.843170   8.809761   7.493430   6.224290   7.508910
    38  H    9.200443   9.037650   8.028215   7.289809   7.933566
    39  H    8.262930   7.963231   7.081756   6.612406   6.929877
    40  H   10.024422   9.695767   8.759839   8.254245   8.497015
    41  H    9.409947   8.742973   7.629573   7.258955   7.017512
    42  H   10.240554   9.727020   8.512188   7.881556   8.005275
    43  H    6.668872   6.482711   5.368037   4.508158   5.390288
    44  H    9.510903   8.729827   7.334204   6.770493   6.525664
    45  H    8.137044   7.395508   5.896308   5.166028   5.167364
    46  O    5.369089   5.382598   4.241234   2.982868   4.650986
    47  H    5.009773   4.932718   3.866457   2.802214   4.282419
    48  H    6.027254   6.203548   5.148960   3.876406   5.620994
    49  Co   5.669725   5.430518   4.064781   2.824227   4.145989
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344182   0.000000
     8  C    8.085275   6.782703   0.000000
     9  C    8.205039   6.901042   1.547329   0.000000
    10  C    6.980941   5.698560   2.529795   1.504519   0.000000
    11  C    5.654847   4.350201   2.996712   2.616860   1.381961
    12  N    7.184626   5.996255   3.877623   2.584480   1.403829
    13  C    6.106667   5.006551   4.757058   3.716507   2.266796
    14  N    5.006505   3.808960   4.382265   3.759860   2.283952
    15  C    6.861813   6.617203   8.270359   7.747081   6.852075
    16  C    6.226729   6.145657   8.840606   8.229026   7.112342
    17  C    4.960846   4.788852   7.999912   7.411615   6.152692
    18  C    4.239281   3.768783   6.729851   6.259226   4.999681
    19  N    4.681340   4.674236   8.681456   8.035279   6.647657
    20  C    3.766434   3.610691   8.006333   7.426235   5.972482
    21  N    3.411078   2.867355   6.757198   6.291762   4.886172
    22  H    5.732411   5.457080   7.672543   8.774540   8.417788
    23  H    4.889402   4.336782   6.584437   7.581206   7.123538
    24  H    4.852047   4.332392   6.276963   7.269111   6.856037
    25  H    4.122306   4.324820   8.773475   9.568381   8.839193
    26  H    4.085702   4.327164   8.550996   9.330088   8.632514
    27  H    3.236734   2.188733   5.365035   5.923631   5.096438
    28  H    2.121601   3.185654   9.458538   9.827731   8.749396
    29  H    1.077460   2.165461   8.845611   8.814454   7.499477
    30  H    7.769571   6.449348   1.097150   2.200354   2.817408
    31  H    9.122920   7.830514   1.094314   2.176142   3.468650
    32  H    7.559540   6.314393   1.096947   2.199871   2.811225
    33  H    8.937138   7.614113   2.177511   1.099401   2.141947
    34  H    8.764416   7.508268   2.176762   1.099295   2.139525
    35  H    5.334974   4.007186   2.826933   3.023531   2.211726
    36  H    8.132130   6.973197   4.365219   2.888280   2.155437
    37  H    6.318335   5.369745   5.814600   4.696554   3.300667
    38  H    7.160299   6.714860   7.516810   6.884801   6.060504
    39  H    6.380226   6.162389   7.977208   7.656855   6.816714
    40  H    7.835745   7.662646   9.143816   8.607430   7.795688
    41  H    6.240433   6.387801   9.701145   9.184211   8.054557
    42  H    7.033675   6.923878   9.339248   8.567448   7.442123
    43  H    4.598144   3.962118   5.984871   5.633173   4.531619
    44  H    5.359049   5.508798   9.653825   8.949803   7.555569
    45  H    3.813368   3.771818   8.548216   7.957432   6.466889
    46  O    3.895244   2.705271   5.415923   5.408975   4.256978
    47  H    3.697438   2.687262   6.093750   6.241687   5.171698
    48  H    4.863346   3.665477   5.051033   4.950370   3.873491
    49  Co   3.087611   1.945289   5.676652   5.436426   4.068690
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204197   0.000000
    13  C    2.213327   1.369048   0.000000
    14  N    1.411431   2.211577   1.344144   0.000000
    15  C    6.569450   6.496953   5.996836   6.035374   0.000000
    16  C    6.684152   6.584543   5.802763   5.853638   1.542571
    17  C    5.552885   5.650674   4.683898   4.588559   2.551517
    18  C    4.272072   4.712323   3.777825   3.422135   3.093107
    19  N    5.956076   6.019309   4.844529   4.765522   3.874616
    20  C    5.123092   5.437161   4.146178   3.858572   4.792461
    21  N    3.952913   4.575590   3.390251   2.840068   4.458985
    22  H    7.285549   9.462268   9.119945   7.810276   9.959180
    23  H    5.938931   8.139544   7.767908   6.440647   9.545724
    24  H    5.744246   7.870317   7.555527   6.284574   8.327842
    25  H    7.518815   9.610195   8.933050   7.605105   9.767579
    26  H    7.372830   9.391570   8.757290   7.480826   8.605056
    27  H    3.770546   5.885465   5.331280   3.992579   7.431511
    28  H    7.401584   9.118203   8.128442   6.964582   8.079204
    29  H    6.232096   7.513202   6.322602   5.377730   6.795562
    30  H    2.951767   4.180367   4.884350   4.331026   8.846900
    31  H    4.079996   4.727237   5.731838   5.451818   9.045592
    32  H    2.973008   4.145464   4.852001   4.324752   7.569403
    33  H    3.300580   2.911933   4.122074   4.325023   8.673563
    34  H    3.325297   2.868070   4.090754   4.325528   7.392087
    35  H    1.077268   3.259142   3.237959   2.188711   6.959418
    36  H    3.187221   1.015004   2.121745   3.184763   6.842049
    37  H    3.262797   2.168986   1.077735   2.164782   5.927210
    38  H    5.958980   5.660687   5.321278   5.510696   1.096971
    39  H    6.402125   6.679709   6.195330   6.006581   1.097011
    40  H    7.596698   7.411090   6.980841   7.093237   1.094344
    41  H    7.515302   7.586996   6.739485   6.670589   2.169828
    42  H    7.155224   6.727080   5.964999   6.242458   2.170602
    43  H    3.864629   4.473969   3.803933   3.360778   2.980735
    44  H    6.912368   6.829976   5.648672   5.677854   4.321455
    45  H    5.579292   5.892435   4.536543   4.249582   5.843329
    46  O    3.018926   4.634400   3.864599   2.702830   7.940322
    47  H    3.918354   5.605471   4.830643   3.663660   8.604146
    48  H    2.836586   4.252389   3.656717   2.682294   8.415930
    49  Co   2.830411   4.143138   3.079211   1.941659   6.040637
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506385   0.000000
    18  C    2.652067   1.388129   0.000000
    19  N    2.550942   1.403008   2.211413   0.000000
    20  C    3.697495   2.262907   2.216830   1.365899   0.000000
    21  N    3.765417   2.277774   1.405303   2.210116   1.347551
    22  H   10.169588   9.239545   8.104325   9.645485   8.870228
    23  H    9.627330   8.518083   7.290551   8.795621   7.852368
    24  H    8.608066   7.696389   6.508878   8.218647   7.501336
    25  H    9.603006   8.540449   7.576637   8.618240   7.765139
    26  H    8.602678   7.740162   6.845629   8.044300   7.422250
    27  H    7.380964   6.159393   4.881991   6.403376   5.422274
    28  H    7.558736   6.531255   5.934237   6.363134   5.681465
    29  H    5.943149   4.693956   4.249141   4.162038   3.316226
    30  H    9.279026   8.298475   6.974882   8.843538   8.021317
    31  H    9.722504   8.965676   7.722266   9.702774   9.070993
    32  H    8.227377   7.454163   6.173391   8.243886   7.647087
    33  H    9.081331   8.226268   7.110099   8.742264   8.075141
    34  H    8.026568   7.393457   6.344623   8.151283   7.716203
    35  H    7.131652   5.989514   4.628719   6.424253   5.538960
    36  H    6.970850   6.177455   5.391882   6.553841   6.097270
    37  H    5.517675   4.420280   3.798216   4.372797   3.766242
    38  H    2.196397   2.838440   3.091794   4.155871   4.913872
    39  H    2.196955   2.843640   3.046961   4.203730   4.945251
    40  H    2.172353   3.484166   4.171660   4.702471   5.746371
    41  H    1.099852   2.135364   3.310654   2.866181   4.075696
    42  H    1.099782   2.135194   3.359400   2.802058   4.045133
    43  H    3.090774   2.223846   1.077068   3.267697   3.239744
    44  H    2.829964   2.153063   3.193703   1.014783   2.120519
    45  H    4.669866   3.297479   3.266871   2.165736   1.078764
    46  O    7.566795   6.125910   4.950129   5.953689   4.686479
    47  H    8.181916   6.728415   5.591186   6.476825   5.177727
    48  H    8.089606   6.669324   5.493939   6.509614   5.259414
    49  Co   5.598369   4.156495   2.997218   4.080194   2.919696
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.862328   0.000000
    23  H    6.831036   1.765845   0.000000
    24  H    6.386944   1.767943   1.787123   0.000000
    25  H    7.055719   2.496254   2.538894   3.096847   0.000000
    26  H    6.639857   2.494175   3.097430   2.538560   1.761018
    27  H    4.331207   3.912905   2.570456   2.644899   3.748517
    28  H    5.377141   5.051017   4.782424   4.727805   2.989799
    29  H    3.362730   6.765132   5.954925   5.903951   5.018269
    30  H    6.793439   7.208285   5.975344   5.951577   8.240782
    31  H    7.819575   8.246762   7.268334   6.940922   9.560130
    32  H    6.341624   6.985864   6.058360   5.501070   8.163913
    33  H    7.021938   9.529140   8.243464   8.108212  10.291891
    34  H    6.599430   9.367950   8.306817   7.792184  10.236215
    35  H    4.294430   6.271432   4.925734   4.772491   6.661789
    36  H    5.353392  10.433151   9.125216   8.828869  10.623044
    37  H    3.352937   9.905321   8.559339   8.356407   9.509725
    38  H    4.434389  10.065645   9.535207   8.364705  10.028141
    39  H    4.423109   9.052965   8.768774   7.452295   8.957108
    40  H    5.518219  10.819957  10.507439   9.212881  10.668850
    41  H    4.300038  10.279840   9.866763   8.816348   9.569859
    42  H    4.319729  11.178434  10.553506   9.598015  10.574097
    43  H    2.180230   7.629784   6.895870   5.949898   7.430679
    44  H    3.184605  10.518384   9.696486   9.140432   9.363189
    45  H    2.171084   9.200844   8.086321   7.956523   7.879961
    46  O    3.878166   6.406837   4.779050   5.322330   5.797103
    47  H    4.472223   6.009327   4.348911   5.160638   5.186244
    48  H    4.466896   7.024530   5.340537   5.947946   6.602680
    49  Co   1.926753   6.762326   5.443678   5.381623   6.071296
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803753   0.000000
    28  H    2.909266   4.216451   0.000000
    29  H    4.965649   4.249551   2.559507   0.000000
    30  H    8.226189   4.912653   9.106186   8.569949   0.000000
    31  H    9.319188   6.307324  10.417946   9.906514   1.765844
    32  H    7.767779   4.849436   8.817360   8.350603   1.787095
    33  H   10.188842   6.657869  10.612236   9.521069   2.538356
    34  H    9.832729   6.617293  10.375257   9.333881   3.097291
    35  H    6.555014   2.944564   6.880902   6.066116   2.569921
    36  H   10.378262   6.896218  10.087364   8.405851   4.777723
    37  H    9.336151   6.056012   8.402398   6.351801   5.949341
    38  H    8.944895   7.347417   8.546187   7.173068   8.161215
    39  H    7.698284   6.818950   7.411544   6.433601   8.520541
    40  H    9.421417   8.467711   8.935784   7.727127   9.781476
    41  H    8.505609   7.749713   7.332889   5.865226  10.097487
    42  H    9.641390   8.221269   8.470696   6.664992   9.808634
    43  H    6.581508   4.584560   6.148592   4.830738   6.320801
    44  H    8.801652   7.341819   6.925547   4.685853   9.820873
    45  H    7.755705   5.726533   5.738615   3.208058   8.449886
    46  O    6.251316   2.716932   5.615170   4.476925   4.824794
    47  H    5.878918   2.672423   5.188366   4.330979   5.405429
    48  H    7.100730   3.443469   6.584054   5.402305   4.394340
    49  Co   6.022737   2.908802   5.099633   3.481239   5.447207
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767634   0.000000
    33  H    2.496800   3.097599   0.000000
    34  H    2.494248   2.539980   1.760858   0.000000
    35  H    3.904817   2.628136   3.752143   3.796835   0.000000
    36  H    5.054517   4.734892   2.985212   2.921535   4.217116
    37  H    6.766376   5.906095   5.018805   4.974600   4.250137
    38  H    8.254772   6.885780   7.780311   6.456509   6.447869
    39  H    8.745871   7.173609   8.651618   7.355025   6.626742
    40  H    9.857642   8.427902   9.527522   8.158683   7.993257
    41  H   10.593722   9.031386  10.062134   9.014490   7.868736
    42  H   10.205129   8.815383   9.341260   8.314411   7.729480
    43  H    6.929338   5.329585   6.573704   5.648502   4.128110
    44  H   10.670020   9.235590   9.620888   9.038572   7.412239
    45  H    9.629662   8.278823   8.508002   8.347798   5.983331
    46  O    6.453633   5.382682   5.809839   6.280082   2.793418
    47  H    7.092707   6.032676   6.623275   7.142728   3.531057
    48  H    6.050025   5.212928   5.191105   5.895874   2.751317
    49  Co   6.769381   5.392672   6.073291   6.031900   2.921627
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562537   0.000000
    38  H    5.920466   5.297689   0.000000
    39  H    7.143695   6.284693   1.782904   0.000000
    40  H    7.668843   6.867121   1.768789   1.767004   0.000000
    41  H    8.020917   6.450295   3.092212   2.532637   2.487966
    42  H    6.975567   5.514102   2.536991   3.092956   2.485973
    43  H    5.174957   4.081312   2.816275   2.707755   4.063817
    44  H    7.286100   5.046634   4.697270   4.772736   4.979246
    45  H    6.544846   4.066911   5.962698   6.010888   6.768877
    46  O    5.589391   4.423811   7.674759   7.681345   9.034652
    47  H    6.557440   5.341562   8.424139   8.278907   9.695112
    48  H    5.146388   4.268245   8.037534   8.225371   9.504642
    49  Co   5.095668   3.465282   5.857444   5.833736   7.132564
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760520   0.000000
    43  H    3.790911   3.875872   0.000000
    44  H    2.927189   2.807089   4.225592   0.000000
    45  H    4.963458   4.912334   4.251710   2.560803   0.000000
    46  O    8.116473   8.119309   5.023124   6.804942   4.630784
    47  H    8.635908   8.782364   5.696147   7.287694   5.011514
    48  H    8.727354   8.561890   5.524028   7.348672   5.181367
    49  Co   6.147252   6.178238   3.214019   4.996248   3.182411
                   46         47         48         49
    46  O    0.000000
    47  H    0.976336   0.000000
    48  H    0.976262   1.633342   0.000000
    49  Co   1.973965   2.632266   2.632185   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.619207    1.949590    1.915134
      2          6           0       -5.020654    0.577955    1.322447
      3          6           0       -3.932424   -0.007649    0.463829
      4          6           0       -2.708551    0.517519    0.095034
      5          7           0       -3.969726   -1.274278   -0.139422
      6          6           0       -2.807033   -1.490328   -0.828475
      7          7           0       -2.013250   -0.412161   -0.708932
      8          6           0        1.839626    4.628700    1.689010
      9          6           0        3.041769    3.977830    0.964132
     10          6           0        2.629707    2.776027    0.158247
     11          6           0        1.375614    2.235674   -0.054091
     12          7           0        3.501749    1.936328   -0.552517
     13          6           0        2.788585    0.933581   -1.152674
     14          7           0        1.483755    1.088921   -0.869812
     15          6           0        2.612706   -3.522194    2.856961
     16          6           0        2.289477   -4.198615    1.508813
     17          6           0        1.618132   -3.282174    0.519557
     18          6           0        1.150521   -1.978355    0.610656
     19          7           0        1.333848   -3.673692   -0.797382
     20          6           0        0.721396   -2.647457   -1.458762
     21          7           0        0.596178   -1.597604   -0.623285
     22          1           0       -5.433822    2.337383    2.534433
     23          1           0       -4.427151    2.688063    1.126652
     24          1           0       -3.730054    1.865694    2.551985
     25          1           0       -5.940329    0.688285    0.730213
     26          1           0       -5.258065   -0.118933    2.138793
     27          1           0       -2.293091    1.473559    0.366383
     28          1           0       -4.743181   -1.928833   -0.079987
     29          1           0       -2.583918   -2.392474   -1.373701
     30          1           0        1.086340    4.986648    0.976148
     31          1           0        2.180288    5.493725    2.266248
     32          1           0        1.366698    3.929293    2.389339
     33          1           0        3.520263    4.718348    0.307352
     34          1           0        3.799777    3.682181    1.703365
     35          1           0        0.433059    2.585949    0.332437
     36          1           0        4.507205    2.057893   -0.619694
     37          1           0        3.223556    0.151956   -1.753820
     38          1           0        3.294346   -2.672505    2.727577
     39          1           0        1.703360   -3.170403    3.359721
     40          1           0        3.100270   -4.240000    3.523762
     41          1           0        1.642883   -5.070450    1.686277
     42          1           0        3.217647   -4.587220    1.064957
     43          1           0        1.178019   -1.315033    1.458785
     44          1           0        1.556810   -4.578966   -1.198073
     45          1           0        0.408803   -2.689593   -2.490383
     46          8           0       -0.908778    1.717831   -1.958639
     47          1           0       -1.838689    1.783182   -2.248860
     48          1           0       -0.341485    2.433746   -2.303216
     49         27           0       -0.176488    0.105654   -1.086186
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020430      0.1784730      0.1198170
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2268632791 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000011    0.000010    0.000017 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.25D-06 Max=2.63D-05 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.61D-07 Max=8.96D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.89D-07 Max=8.15D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.29D-07 Max=8.99D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.08D-07 Max=7.28D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.05D-07 Max=6.83D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.05D-07 Max=4.46D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=9.29D-08 Max=4.83D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=7.21D-08 Max=3.86D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.86D-08 Max=3.95D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.60D-08 Max=3.35D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=4.07D-08 Max=3.11D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.00D-08 Max=1.90D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.54D-08 Max=1.21D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=9.71D-09 Max=2.32D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=7.34D-09 Max=1.77D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.10D-09 Max=1.89D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=4.10D-09 Max=2.23D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.25D-09 Max=1.29D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.56D-09 Max=8.13D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=9.68D-10 Max=6.24D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=7.90D-10 Max=4.85D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=5.67D-10 Max=3.24D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=3.63D-10 Max=1.64D-08 NDo=     1
 Linear equations converged to 1.716D-09 1.716D-08 after    23 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54405932     a.u. after    2 cycles
            Convg  =    0.5054D-07                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000965   -0.000003174   -0.000001325
      3        6          -0.000001377    0.000004673    0.000001872
      4        6          -0.000001484   -0.000002043    0.000000190
      5        7           0.000000289   -0.000002007   -0.000004173
      6        6          -0.000001060   -0.000000705    0.000002423
      7        7           0.000003855   -0.000000101    0.000002050
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001502    0.000000538   -0.000001025
     10        6          -0.000000690    0.000002363   -0.000001186
     11        6           0.000002167   -0.000002233    0.000000724
     12        7          -0.000000914    0.000000073    0.000000980
     13        6          -0.000002485   -0.000000576   -0.000001978
     14        7           0.000005454    0.000000293    0.000003509
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000002   -0.000000518   -0.000000811
     17        6           0.000000044    0.000000018    0.000001296
     18        6          -0.000001287   -0.000000351   -0.000000693
     19        7           0.000000637    0.000001666   -0.000001041
     20        6          -0.000000848    0.000001364   -0.000000753
     21        7           0.000000859   -0.000005343    0.000001599
     22        1           0.000000302   -0.000000001   -0.000000087
     23        1          -0.000000231    0.000000144   -0.000000572
     24        1           0.000000773    0.000000393    0.000000418
     25        1          -0.000000164    0.000000029   -0.000000842
     26        1           0.000000381    0.000000271    0.000000621
     27        1           0.000001083   -0.000000008    0.000000739
     28        1           0.000000171    0.000000209    0.000001446
     29        1          -0.000000179    0.000000374   -0.000000410
     30        1           0.000000713    0.000000138    0.000000366
     31        1           0.000000215    0.000000007   -0.000000127
     32        1          -0.000000202    0.000000509   -0.000000658
     33        1           0.000000211   -0.000000799    0.000001094
     34        1          -0.000000326   -0.000000386   -0.000000246
     35        1          -0.000001301    0.000000339   -0.000001829
     36        1          -0.000000257    0.000000063   -0.000000003
     37        1           0.000000743   -0.000000203    0.000000948
     38        1          -0.000000084   -0.000000048   -0.000000109
     39        1          -0.000000141   -0.000000003   -0.000000039
     40        1          -0.000000127   -0.000000022   -0.000000128
     41        1          -0.000000114    0.000000047    0.000000021
     42        1           0.000000058    0.000000069   -0.000000029
     43        1           0.000000081   -0.000000058    0.000000231
     44        1          -0.000000162   -0.000000648    0.000000232
     45        1           0.000000185   -0.000000831    0.000000214
     46        8          -0.000005960   -0.000008989    0.000004884
     47        1           0.000000412    0.000003111   -0.000002715
     48        1           0.000001567    0.000000289   -0.000002032
     49       27          -0.000000647    0.000011619   -0.000005418
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011619 RMS     0.000001955

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000003450 RMS     0.000000677
 Search for a local minimum.
 Step number  58 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55   56   57   58
 DE=  1.35D-08 DEPred=-2.76D-09 R=-4.88D+00
 Trust test=-4.88D+00 RLast= 1.07D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1 -1  0  0  0  1  1  1  1  1  1  1  1  0 -1 -1  0  0
 ITU=  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00100   0.00173   0.00178   0.00230   0.00240
     Eigenvalues ---    0.00250   0.00268   0.00363   0.00428   0.00787
     Eigenvalues ---    0.00919   0.01269   0.01420   0.01474   0.01485
     Eigenvalues ---    0.01771   0.01840   0.01851   0.01903   0.01923
     Eigenvalues ---    0.01970   0.02072   0.02150   0.02230   0.02241
     Eigenvalues ---    0.02347   0.03248   0.03522   0.03924   0.04036
     Eigenvalues ---    0.04135   0.04399   0.04469   0.04528   0.04752
     Eigenvalues ---    0.05118   0.05240   0.05308   0.05329   0.05338
     Eigenvalues ---    0.05397   0.05485   0.05504   0.05576   0.05632
     Eigenvalues ---    0.05658   0.06143   0.07455   0.09333   0.09392
     Eigenvalues ---    0.09571   0.09865   0.11010   0.11872   0.11964
     Eigenvalues ---    0.12804   0.13018   0.13240   0.13666   0.15823
     Eigenvalues ---    0.15953   0.15964   0.15976   0.15987   0.15996
     Eigenvalues ---    0.16003   0.16005   0.16007   0.16016   0.16024
     Eigenvalues ---    0.16052   0.16056   0.16081   0.16122   0.16157
     Eigenvalues ---    0.16293   0.16348   0.16472   0.17595   0.21701
     Eigenvalues ---    0.22104   0.22301   0.22811   0.23075   0.23425
     Eigenvalues ---    0.23645   0.23770   0.24231   0.24331   0.25388
     Eigenvalues ---    0.25807   0.27537   0.27910   0.28033   0.30682
     Eigenvalues ---    0.31797   0.32264   0.32438   0.33716   0.33718
     Eigenvalues ---    0.33772   0.33862   0.33967   0.34018   0.34031
     Eigenvalues ---    0.34044   0.34108   0.34190   0.34212   0.34257
     Eigenvalues ---    0.34305   0.34388   0.36018   0.36106   0.36198
     Eigenvalues ---    0.36334   0.36370   0.36420   0.38839   0.39581
     Eigenvalues ---    0.39968   0.42771   0.42867   0.42992   0.45253
     Eigenvalues ---    0.45422   0.45454   0.45574   0.45601   0.45866
     Eigenvalues ---    0.47473   0.49475   0.49700   0.50419   0.50902
     Eigenvalues ---    0.54391   0.54830   0.550001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    58   57   56   55   54
 RFO step:  Lambda=-3.99381280D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.66530   -0.60160   -0.31651    0.27755   -0.02475
 Iteration  1 RMS(Cart)=  0.00008662 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00000   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00000   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92378   0.00000   0.00000   0.00001   0.00001   2.92379
    R2        2.06794   0.00000   0.00000   0.00000   0.00000   2.06794
    R3        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
    R4        2.07286   0.00000   0.00000   0.00000   0.00000   2.07286
    R5        2.84364   0.00000   0.00000   0.00000   0.00000   2.84364
    R6        2.07760   0.00000   0.00000   0.00000   0.00000   2.07760
    R7        2.07736   0.00000   0.00000   0.00000   0.00000   2.07736
    R8        2.61143   0.00000   0.00000   0.00000   0.00000   2.61143
    R9        2.65212   0.00000   0.00000   0.00001   0.00000   2.65213
   R10        2.66854   0.00000   0.00001   0.00000   0.00001   2.66854
   R11        2.03552   0.00000   0.00000   0.00000   0.00000   2.03552
   R12        2.58646   0.00000   0.00000   0.00000   0.00000   2.58645
   R13        1.91806   0.00000   0.00000   0.00000   0.00000   1.91806
   R14        2.54014   0.00000   0.00000   0.00000   0.00000   2.54014
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.67606   0.00000   0.00000   0.00001   0.00001   3.67607
   R17        2.92403   0.00000   0.00000   0.00000   0.00000   2.92403
   R18        2.07331   0.00000   0.00000   0.00000   0.00000   2.07331
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
   R20        2.07293   0.00000   0.00000   0.00000   0.00000   2.07293
   R21        2.84313   0.00000   0.00000   0.00000   0.00000   2.84312
   R22        2.07757   0.00000   0.00000   0.00000   0.00000   2.07757
   R23        2.07737   0.00000   0.00000   0.00000   0.00000   2.07737
   R24        2.61153   0.00000   0.00000   0.00000   0.00000   2.61153
   R25        2.65285   0.00000   0.00000   0.00000   0.00000   2.65285
   R26        2.66722   0.00000   0.00000   0.00000   0.00000   2.66721
   R27        2.03574   0.00000   0.00000   0.00000   0.00000   2.03574
   R28        2.58713   0.00000   0.00000   0.00000   0.00000   2.58713
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54006   0.00000   0.00000   0.00000   0.00000   2.54006
   R31        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R32        3.66920   0.00000   0.00000   0.00000   0.00000   3.66920
   R33        2.91504   0.00000   0.00000   0.00000   0.00000   2.91504
   R34        2.07297   0.00000   0.00000   0.00000   0.00000   2.07297
   R35        2.07305   0.00000   0.00000   0.00000   0.00000   2.07305
   R36        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R37        2.84665   0.00000   0.00000   0.00000   0.00000   2.84665
   R38        2.07842   0.00000   0.00000   0.00000   0.00000   2.07842
   R39        2.07829   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62318   0.00000   0.00000   0.00000   0.00000   2.62318
   R41        2.65130   0.00000   0.00000   0.00000   0.00000   2.65130
   R42        2.65564   0.00000  -0.00001   0.00000  -0.00001   2.65563
   R43        2.03536   0.00000   0.00000   0.00000   0.00000   2.03537
   R44        2.58118   0.00000   0.00001   0.00000   0.00000   2.58118
   R45        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R46        2.54650   0.00000   0.00000   0.00000   0.00000   2.54650
   R47        2.03857   0.00000   0.00000   0.00000   0.00000   2.03857
   R48        3.64103   0.00000   0.00000   0.00000   0.00000   3.64104
   R49        1.84501   0.00000   0.00000   0.00000   0.00000   1.84501
   R50        1.84487   0.00000   0.00000   0.00000   0.00000   1.84487
   R51        3.73025   0.00000  -0.00002   0.00004   0.00002   3.73027
    A1        1.91538   0.00000   0.00000   0.00000   0.00000   1.91538
    A2        1.94636   0.00000   0.00000   0.00000   0.00000   1.94636
    A3        1.94435   0.00000  -0.00001   0.00000  -0.00001   1.94434
    A4        1.87389   0.00000   0.00001   0.00000   0.00000   1.87389
    A5        1.87754   0.00000   0.00000   0.00000   0.00000   1.87754
    A6        1.90372   0.00000   0.00000   0.00000   0.00000   1.90372
    A7        1.95620   0.00000  -0.00001   0.00000   0.00000   1.95620
    A8        1.91180   0.00000   0.00000   0.00000   0.00000   1.91180
    A9        1.91089   0.00000   0.00000   0.00000   0.00000   1.91088
   A10        1.91414   0.00000   0.00000   0.00000   0.00000   1.91413
   A11        1.91050   0.00000   0.00000   0.00000   0.00000   1.91050
   A12        1.85771   0.00000   0.00001   0.00000   0.00001   1.85771
   A13        2.27163   0.00000   0.00001   0.00000   0.00001   2.27164
   A14        2.18617   0.00000  -0.00001   0.00000  -0.00002   2.18615
   A15        1.82535   0.00000   0.00000   0.00000   0.00000   1.82535
   A16        1.91539   0.00000   0.00000   0.00000   0.00000   1.91539
   A17        2.22896   0.00000   0.00001   0.00000   0.00001   2.22897
   A18        2.13867   0.00000  -0.00001   0.00000  -0.00001   2.13866
   A19        1.91376   0.00000   0.00000   0.00000   0.00000   1.91376
   A20        2.18597   0.00000   0.00000   0.00000  -0.00001   2.18597
   A21        2.18343   0.00000   0.00000   0.00000   0.00001   2.18344
   A22        1.90738   0.00000   0.00000   0.00000   0.00000   1.90738
   A23        2.16860   0.00000   0.00000   0.00000   0.00000   2.16861
   A24        2.20720   0.00000   0.00000   0.00000  -0.00001   2.20720
   A25        1.86286   0.00000   0.00000   0.00000   0.00000   1.86286
   A26        1.98239   0.00000   0.00001   0.00001   0.00002   1.98242
   A27        2.42470   0.00000   0.00000  -0.00001  -0.00001   2.42469
   A28        1.94579   0.00000   0.00000   0.00000   0.00000   1.94579
   A29        1.91534   0.00000   0.00000   0.00000   0.00000   1.91533
   A30        1.94533   0.00000   0.00000   0.00000   0.00000   1.94533
   A31        1.87399   0.00000   0.00000   0.00000   0.00000   1.87399
   A32        1.90374   0.00000   0.00000   0.00000   0.00000   1.90374
   A33        1.87701   0.00000   0.00000   0.00000   0.00000   1.87701
   A34        1.95428   0.00000   0.00000   0.00000   0.00000   1.95428
   A35        1.91205   0.00000   0.00000   0.00000   0.00000   1.91205
   A36        1.91114   0.00000  -0.00001   0.00001   0.00000   1.91114
   A37        1.91479   0.00000   0.00001   0.00000   0.00001   1.91480
   A38        1.91158   0.00000   0.00000   0.00000   0.00000   1.91157
   A39        1.85748   0.00000   0.00000   0.00000   0.00000   1.85748
   A40        2.26943   0.00000   0.00000   0.00000   0.00000   2.26944
   A41        2.18813   0.00000   0.00000   0.00000   0.00000   2.18813
   A42        1.82558   0.00000   0.00000   0.00000   0.00000   1.82558
   A43        1.91447   0.00000   0.00000   0.00001   0.00000   1.91448
   A44        2.22904   0.00000   0.00001   0.00000   0.00000   2.22904
   A45        2.13955   0.00000   0.00000   0.00000  -0.00001   2.13954
   A46        1.91396   0.00000   0.00000   0.00000   0.00000   1.91396
   A47        2.18611   0.00000   0.00000   0.00000   0.00000   2.18611
   A48        2.18307   0.00000   0.00000   0.00000   0.00000   2.18307
   A49        1.90581   0.00000   0.00000   0.00000   0.00000   1.90581
   A50        2.17181   0.00000   0.00000   0.00000   0.00000   2.17181
   A51        2.20556   0.00000   0.00001   0.00000   0.00000   2.20556
   A52        1.86491   0.00000   0.00000  -0.00001   0.00000   1.86491
   A53        1.99362   0.00000  -0.00002  -0.00001  -0.00002   1.99359
   A54        2.41596   0.00000   0.00000   0.00001   0.00001   2.41597
   A55        1.94634   0.00000   0.00000   0.00000   0.00000   1.94634
   A56        1.94708   0.00000   0.00000   0.00000   0.00000   1.94708
   A57        1.91585   0.00000   0.00000   0.00000   0.00000   1.91585
   A58        1.89731   0.00000   0.00000   0.00000   0.00000   1.89731
   A59        1.87872   0.00000   0.00000   0.00000   0.00000   1.87873
   A60        1.87592   0.00000   0.00000   0.00000   0.00000   1.87592
   A61        1.98291   0.00000   0.00000   0.00000   0.00000   1.98291
   A62        1.90685   0.00000   0.00000   0.00000   0.00000   1.90685
   A63        1.90797   0.00000   0.00000   0.00000   0.00000   1.90797
   A64        1.90308   0.00000   0.00000   0.00000   0.00000   1.90308
   A65        1.90292   0.00000   0.00000   0.00000   0.00000   1.90292
   A66        1.85582   0.00000   0.00000   0.00000   0.00000   1.85582
   A67        2.31645   0.00000   0.00000   0.00000   0.00000   2.31645
   A68        2.13762   0.00000   0.00000   0.00000   0.00000   2.13762
   A69        1.82911   0.00000   0.00000   0.00000   0.00000   1.82911
   A70        1.90682   0.00000   0.00000   0.00000   0.00000   1.90682
   A71        2.24149   0.00000   0.00000   0.00000   0.00000   2.24149
   A72        2.13487   0.00000   0.00000   0.00000   0.00000   2.13487
   A73        1.91314   0.00000   0.00000   0.00000   0.00000   1.91314
   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18655   0.00000   0.00000   0.00000   0.00000   2.18655
   A76        1.90371   0.00000   0.00000   0.00000   0.00000   1.90371
   A77        2.16957   0.00000   0.00000   0.00000   0.00000   2.16957
   A78        2.20981   0.00000   0.00000   0.00000   0.00001   2.20982
   A79        1.87199   0.00000   0.00000   0.00000   0.00000   1.87199
   A80        2.22516   0.00000   0.00003  -0.00001   0.00002   2.22518
   A81        2.18587   0.00000  -0.00003   0.00000  -0.00002   2.18585
   A82        1.98172   0.00000  -0.00001   0.00000  -0.00001   1.98170
   A83        2.14050   0.00000   0.00003   0.00000   0.00003   2.14053
   A84        2.14046   0.00000  -0.00005  -0.00001  -0.00006   2.14041
   A85        2.74028   0.00000  -0.00001  -0.00001  -0.00002   2.74026
   A86        1.66769   0.00000  -0.00002  -0.00001  -0.00003   1.66766
   A87        1.52362   0.00000   0.00000   0.00000  -0.00001   1.52361
   A88        1.64887   0.00000   0.00001   0.00000   0.00001   1.64888
   A89        1.52365   0.00000   0.00001   0.00002   0.00002   1.52367
   A90        2.92641   0.00000   0.00004  -0.00001   0.00003   2.92644
    D1       -3.13729   0.00000   0.00001   0.00000   0.00000  -3.13729
    D2        1.01715   0.00000   0.00001   0.00000   0.00001   1.01716
    D3       -1.01381   0.00000   0.00000   0.00000   0.00000  -1.01381
    D4        1.07173   0.00000   0.00000   0.00000   0.00000   1.07173
    D5       -1.05702   0.00000   0.00000   0.00000   0.00000  -1.05701
    D6       -3.08797   0.00000   0.00000   0.00000  -0.00001  -3.08798
    D7       -1.05985   0.00000   0.00000   0.00000   0.00000  -1.05985
    D8        3.09459   0.00000   0.00001   0.00000   0.00001   3.09459
    D9        1.06363   0.00000   0.00000   0.00000   0.00000   1.06363
   D10       -0.06163   0.00000   0.00004   0.00003   0.00007  -0.06156
   D11        3.06860   0.00000   0.00006   0.00003   0.00009   3.06869
   D12        2.06578   0.00000   0.00004   0.00003   0.00007   2.06585
   D13       -1.08717   0.00000   0.00006   0.00003   0.00009  -1.08708
   D14       -2.18534   0.00000   0.00005   0.00003   0.00008  -2.18526
   D15        0.94489   0.00000   0.00007   0.00003   0.00010   0.94499
   D16        3.12652   0.00000   0.00001   0.00000   0.00001   3.12653
   D17        0.00418   0.00000   0.00004   0.00000   0.00004   0.00422
   D18       -0.00549   0.00000  -0.00001   0.00000  -0.00001  -0.00549
   D19       -3.12782   0.00000   0.00002   0.00000   0.00002  -3.12780
   D20       -3.12465   0.00000  -0.00001   0.00000  -0.00001  -3.12466
   D21        0.02382   0.00000  -0.00001  -0.00002  -0.00003   0.02379
   D22        0.00797   0.00000   0.00001   0.00000   0.00000   0.00798
   D23       -3.12674   0.00000   0.00000  -0.00002  -0.00001  -3.12676
   D24        0.00109   0.00000   0.00001   0.00000   0.00001   0.00110
   D25       -3.00017   0.00000  -0.00007  -0.00001  -0.00008  -3.00026
   D26        3.12461   0.00000  -0.00002   0.00000  -0.00002   3.12459
   D27        0.12335   0.00000  -0.00010  -0.00001  -0.00011   0.12324
   D28       -0.00766   0.00000   0.00000   0.00000   0.00000  -0.00766
   D29        3.13275   0.00000   0.00000   0.00000   0.00001   3.13275
   D30        3.12707   0.00000   0.00000   0.00002   0.00002   3.12709
   D31       -0.01571   0.00000   0.00001   0.00002   0.00002  -0.01568
   D32        0.00401   0.00000   0.00000   0.00000   0.00000   0.00400
   D33        2.94924   0.00000   0.00011   0.00002   0.00013   2.94937
   D34       -3.13637   0.00000  -0.00001   0.00000  -0.00001  -3.13638
   D35       -0.19114   0.00000   0.00011   0.00002   0.00012  -0.19101
   D36        0.27949   0.00000   0.00003   0.00005   0.00008   0.27957
   D37        2.29441   0.00000  -0.00002   0.00002   0.00000   2.29441
   D38       -1.05711   0.00000   0.00002   0.00000   0.00002  -1.05709
   D39       -2.65680   0.00000  -0.00009   0.00003  -0.00006  -2.65685
   D40       -0.64188   0.00000  -0.00014   0.00000  -0.00014  -0.64202
   D41        2.28978   0.00000  -0.00010  -0.00001  -0.00012   2.28967
   D42       -1.07238   0.00000  -0.00003   0.00002   0.00000  -1.07239
   D43        1.05608   0.00000  -0.00001   0.00002   0.00000   1.05608
   D44        3.08705   0.00000  -0.00002   0.00002   0.00000   3.08705
   D45        3.13689   0.00000  -0.00003   0.00002   0.00000   3.13689
   D46       -1.01783   0.00000  -0.00001   0.00001   0.00000  -1.01783
   D47        1.01314   0.00000  -0.00002   0.00002   0.00000   1.01314
   D48        1.05952   0.00000  -0.00003   0.00003   0.00000   1.05952
   D49       -3.09520   0.00000  -0.00001   0.00002   0.00000  -3.09520
   D50       -1.06423   0.00000  -0.00002   0.00002   0.00000  -1.06423
   D51        0.04972   0.00000   0.00003  -0.00003   0.00000   0.04973
   D52       -3.08123   0.00000   0.00004  -0.00001   0.00003  -3.08119
   D53       -2.07717   0.00000   0.00002  -0.00002   0.00000  -2.07717
   D54        1.07506   0.00000   0.00003   0.00000   0.00003   1.07509
   D55        2.17323   0.00000   0.00002  -0.00002   0.00000   2.17323
   D56       -0.95772   0.00000   0.00003   0.00000   0.00003  -0.95769
   D57       -3.12726   0.00000   0.00000   0.00002   0.00002  -3.12723
   D58       -0.00238   0.00000   0.00007   0.00002   0.00010  -0.00228
   D59        0.00537   0.00000  -0.00001   0.00001   0.00000   0.00537
   D60        3.13025   0.00000   0.00006   0.00001   0.00007   3.13032
   D61        3.12576   0.00000  -0.00001  -0.00001  -0.00002   3.12574
   D62       -0.02537   0.00000   0.00001  -0.00003  -0.00001  -0.02539
   D63       -0.00741   0.00000   0.00000   0.00000   0.00000  -0.00741
   D64        3.12464   0.00000   0.00002  -0.00001   0.00001   3.12465
   D65       -0.00145   0.00000   0.00002  -0.00002   0.00000  -0.00145
   D66        3.02536   0.00000  -0.00004  -0.00004  -0.00008   3.02528
   D67       -3.12736   0.00000  -0.00005  -0.00002  -0.00007  -3.12742
   D68       -0.10054   0.00000  -0.00011  -0.00004  -0.00015  -0.10069
   D69        0.00684   0.00000   0.00001  -0.00001   0.00000   0.00684
   D70       -3.13511   0.00000   0.00002   0.00000   0.00002  -3.13510
   D71       -3.12524   0.00000  -0.00001   0.00000  -0.00001  -3.12525
   D72        0.01600   0.00000   0.00000   0.00001   0.00001   0.01601
   D73       -0.00329   0.00000  -0.00002   0.00002   0.00000  -0.00329
   D74       -2.98684   0.00000   0.00007   0.00005   0.00012  -2.98673
   D75        3.13867   0.00000  -0.00003   0.00001  -0.00002   3.13865
   D76        0.15512   0.00000   0.00006   0.00004   0.00010   0.15521
   D77       -0.24156   0.00000  -0.00003  -0.00004  -0.00007  -0.24163
   D78       -2.25993   0.00000   0.00003  -0.00001   0.00001  -2.25992
   D79        1.09504   0.00000  -0.00002   0.00000  -0.00002   1.09502
   D80        2.73411   0.00000  -0.00012  -0.00008  -0.00019   2.73391
   D81        0.71574   0.00000  -0.00006  -0.00005  -0.00011   0.71563
   D82       -2.21248   0.00000  -0.00010  -0.00004  -0.00014  -2.21262
   D83       -1.05738   0.00000  -0.00001   0.00002   0.00001  -1.05737
   D84        3.09664   0.00000  -0.00001   0.00002   0.00001   3.09665
   D85        1.07240   0.00000  -0.00001   0.00002   0.00001   1.07240
   D86        1.06787   0.00000  -0.00001   0.00002   0.00001   1.06788
   D87       -1.06129   0.00000  -0.00001   0.00002   0.00001  -1.06129
   D88       -3.08553   0.00000  -0.00001   0.00002   0.00000  -3.08553
   D89       -3.13786   0.00000  -0.00001   0.00001   0.00001  -3.13786
   D90        1.01616   0.00000  -0.00001   0.00002   0.00000   1.01616
   D91       -1.00809   0.00000  -0.00001   0.00001   0.00000  -1.00808
   D92       -0.09032   0.00000  -0.00007  -0.00005  -0.00011  -0.09043
   D93        3.05517   0.00000  -0.00005  -0.00006  -0.00010   3.05507
   D94        2.04093   0.00000  -0.00006  -0.00005  -0.00011   2.04082
   D95       -1.09676   0.00000  -0.00005  -0.00005  -0.00010  -1.09686
   D96       -2.22290   0.00000  -0.00006  -0.00005  -0.00011  -2.22301
   D97        0.92259   0.00000  -0.00004  -0.00006  -0.00010   0.92249
   D98       -3.13641   0.00000   0.00001   0.00000   0.00001  -3.13640
   D99        0.00482   0.00000   0.00002   0.00000   0.00002   0.00485
   D100       0.00178   0.00000  -0.00001   0.00001   0.00000   0.00178
   D101      -3.14017   0.00000   0.00001   0.00001   0.00002  -3.14015
   D102       3.13657   0.00000   0.00000   0.00000  -0.00001   3.13657
   D103      -0.01309   0.00000   0.00001   0.00001   0.00002  -0.01307
   D104      -0.00206   0.00000   0.00001  -0.00001   0.00000  -0.00206
   D105       3.13146   0.00000   0.00002   0.00000   0.00002   3.13149
   D106      -0.00089   0.00000   0.00000   0.00000   0.00000  -0.00089
   D107      -3.12346   0.00000  -0.00001   0.00002   0.00001  -3.12345
   D108       3.14104   0.00000  -0.00001   0.00000  -0.00001   3.14102
   D109       0.01847   0.00000  -0.00002   0.00002  -0.00001   0.01847
   D110       0.00158   0.00000  -0.00001   0.00001   0.00000   0.00158
   D111       3.12987   0.00000   0.00000   0.00001   0.00001   3.12988
   D112      -3.13192   0.00000  -0.00002   0.00000  -0.00002  -3.13194
   D113      -0.00364   0.00000  -0.00001   0.00000  -0.00001  -0.00365
   D114      -0.00043   0.00000   0.00001   0.00000   0.00000  -0.00043
   D115       3.12268   0.00000   0.00002  -0.00002  -0.00001   3.12267
   D116      -3.12832   0.00000   0.00000  -0.00001  -0.00001  -3.12833
   D117      -0.00521   0.00000   0.00001  -0.00002  -0.00002  -0.00523
   D118      -1.66104   0.00000   0.00007   0.00008   0.00014  -1.66090
   D119       1.11891   0.00000   0.00005   0.00007   0.00011   1.11902
   D120       2.82667   0.00000   0.00014   0.00013   0.00027   2.82694
   D121       1.50280   0.00000   0.00005   0.00010   0.00015   1.50295
   D122      -2.00043   0.00000   0.00004   0.00009   0.00012  -2.00031
   D123      -0.29268   0.00000   0.00013   0.00015   0.00028  -0.29240
   D124      -0.32006   0.00000  -0.00005  -0.00007  -0.00012  -0.32018
   D125      -3.07144   0.00000  -0.00003  -0.00006  -0.00010  -3.07153
   D126       1.49059   0.00000  -0.00013  -0.00012  -0.00025   1.49034
   D127       3.05180   0.00000   0.00008   0.00001   0.00010   3.05190
   D128       0.30043   0.00000   0.00010   0.00002   0.00012   0.30055
   D129      -1.42073   0.00000   0.00000  -0.00004  -0.00003  -1.42077
         Item               Value     Threshold  Converged?
 Maximum Force            0.000003     0.000015     YES
 RMS     Force            0.000001     0.000010     YES
 Maximum Displacement     0.000542     0.000060     NO 
 RMS     Displacement     0.000087     0.000040     NO 
 Predicted change in Energy=-1.377944D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.601417   -3.737607    2.305058
      3          6           0       -1.686899   -3.148352    1.265426
      4          6           0       -1.508775   -1.834133    0.877133
      5          7           0       -0.790904   -3.877006    0.467983
      6          6           0       -0.103981   -3.022345   -0.351170
      7          7           0       -0.520749   -1.763806   -0.129333
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990541    4.853663    1.771152
     10          6           0       -0.391815    3.853625    0.819825
     11          6           0       -0.683411    2.515117    0.637644
     12          7           0        0.637982    4.119305   -0.096506
     13          6           0        0.947594    2.977409   -0.785351
     14          7           0        0.155386    1.977426   -0.362077
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345299   -0.344858    1.029928
     17          6           0        4.044445   -0.374136    0.270907
     18          6           0        2.743775   -0.035398    0.617918
     19          7           0        3.958806   -0.807499   -1.060744
     20          6           0        2.662702   -0.731867   -1.485102
     21          7           0        1.896997   -0.262851   -0.480306
     22          1           0       -4.032077   -3.117102    3.822756
     23          1           0       -4.026928   -2.063984    2.405317
     24          1           0       -2.706492   -1.967604    3.605724
     25          1           0       -3.309069   -4.429411    1.826150
     26          1           0       -2.012275   -4.336601    3.013970
     27          1           0       -2.006183   -0.959985    1.262751
     28          1           0       -0.673737   -4.884977    0.489770
     29          1           0        0.650058   -3.332391   -1.055597
     30          1           0       -2.886048    3.794995    2.128708
     31          1           0       -2.453219    4.964916    3.378569
     32          1           0       -1.606437    3.414536    3.316797
     33          1           0       -1.452314    5.674524    1.204024
     34          1           0       -0.193625    5.305467    2.378810
     35          1           0       -1.415057    1.922820    1.161460
     36          1           0        1.080588    5.022182   -0.234878
     37          1           0        1.709924    2.911267   -1.544293
     38          1           0        4.887102    1.321438    2.385534
     39          1           0        4.533919   -0.286207    3.070722
     40          1           0        6.204149    0.272448    2.927409
     41          1           0        5.731166   -1.370834    1.120224
     42          1           0        6.089379    0.214994    0.444752
     43          1           0        2.378878    0.344259    1.557486
     44          1           0        4.742470   -1.121680   -1.623722
     45          1           0        2.330972   -0.998187   -2.476446
     46          8           0       -1.878818    0.361447   -1.107824
     47          1           0       -2.498841   -0.368730   -1.296625
     48          1           0       -2.213007    1.237200   -1.380704
     49         27           0       -0.000587    0.054766   -0.583634
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547201   0.000000
     3  C    2.531549   1.504792   0.000000
     4  C    3.002376   2.618406   1.381909   0.000000
     5  N    3.877675   2.583067   1.403446   2.203651   0.000000
     6  C    4.758619   3.715418   2.266029   2.212244   1.368693
     7  N    4.388019   3.761825   2.285219   1.412132   2.212552
     8  C    6.996091   7.975325   7.504154   6.334622   8.481497
     9  C    7.981793   8.757277   8.048162   6.767159   8.829648
    10  C    7.504473   8.044567   7.134667   5.796677   7.748917
    11  C    6.316524   6.749487   5.785844   4.433346   6.395279
    12  N    8.487656   8.831324   7.751049   6.403121   8.142564
    13  C    8.082099   8.199851   6.976474   5.652304   7.181659
    14  N    6.763433   6.882962   5.684749   4.339706   5.988225
    15  C    9.117457   8.799584   7.804887   7.229224   7.573542
    16  C    9.257181   8.734242   7.574090   7.015669   7.102453
    17  C    8.259773   7.721281   6.444660   5.773851   5.974072
    18  C    7.100716   6.717430   5.453496   4.624589   5.222489
    19  N    8.626668   7.934146   6.539468   5.890992   5.858210
    20  C    7.812788   7.149177   5.685405   4.918980   5.062987
    21  N    6.799052   6.329922   4.921179   3.988841   4.602845
    22  H    1.094308   2.176057   3.469982   4.085310   4.726220
    23  H    1.097239   2.200715   2.819741   2.954534   4.184754
    24  H    1.096911   2.199019   2.812603   2.982876   4.142550
    25  H    2.177226   1.099417   2.141719   3.298054   2.913919
    26  H    2.176453   1.099290   2.138975   3.328953   2.860948
    27  H    2.834817   3.025870   2.211538   1.077149   3.258462
    28  H    4.363250   2.885771   2.154996   3.186690   1.014991
    29  H    5.814847   4.693643   3.298846   3.262021   2.166627
    30  H    6.531407   7.540040   7.098823   5.928777   8.124484
    31  H    7.675745   8.769737   8.418891   7.305903   9.455918
    32  H    6.322550   7.291553   6.876489   5.788784   7.870669
    33  H    8.746587   9.545728   8.826207   7.515981   9.602653
    34  H    8.598004   9.358424   8.656590   7.413403   9.398182
    35  H    5.332560   5.895397   5.079518   3.768862   5.874391
    36  H    9.472556   9.835768   8.755999   7.412855   9.120968
    37  H    8.843249   8.809806   7.493458   6.224319   7.508932
    38  H    9.200481   9.037606   8.028148   7.289729   7.933509
    39  H    8.262909   7.963128   7.081634   6.612265   6.929778
    40  H   10.024404   9.695661   8.759720   8.254120   8.496911
    41  H    9.409901   8.742847   7.629439   7.258821   7.017386
    42  H   10.240571   9.726959   8.512115   7.881486   8.005204
    43  H    6.668822   6.482579   5.367884   4.508007   5.390141
    44  H    9.511002   8.729895   7.334260   6.770520   6.525740
    45  H    8.137183   7.395651   5.896448   5.166135   5.167530
    46  O    5.369078   5.382579   4.241207   2.982877   4.650937
    47  H    5.009806   4.932745   3.866478   2.802295   4.282394
    48  H    6.027314   6.203581   5.148967   3.876450   5.620955
    49  Co   5.669789   5.430557   4.064804   2.824254   4.146002
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344183   0.000000
     8  C    8.085202   6.782617   0.000000
     9  C    8.204982   6.900974   1.547332   0.000000
    10  C    6.980905   5.698513   2.529796   1.504517   0.000000
    11  C    5.654820   4.350161   2.996716   2.616861   1.381962
    12  N    7.184604   5.996227   3.877622   2.584475   1.403828
    13  C    6.106666   5.006547   4.757058   3.716504   2.266796
    14  N    5.006506   3.808956   4.382267   3.759860   2.283953
    15  C    6.861720   6.617087   8.270359   7.747078   6.852110
    16  C    6.226638   6.145552   8.840605   8.229028   7.112375
    17  C    4.960789   4.788775   7.999890   7.411591   6.152696
    18  C    4.239186   3.768673   6.729845   6.259231   4.999719
    19  N    4.681376   4.674233   8.681390   8.035198   6.647595
    20  C    3.766514   3.610729   8.006250   7.426137   5.972395
    21  N    3.411070   2.867323   6.757148   6.291712   4.886141
    22  H    5.732414   5.457091   7.672560   8.774572   8.417846
    23  H    4.889395   4.336802   6.584483   7.581269   7.123617
    24  H    4.852067   4.332396   6.276928   7.269100   6.856067
    25  H    4.122274   4.324823   8.773470   9.568388   8.839216
    26  H    4.085709   4.327155   8.550926   9.330032   8.632494
    27  H    3.236733   2.188731   5.364935   5.923555   5.096392
    28  H    2.121603   3.185655   9.458476   9.827686   8.749376
    29  H    1.077460   2.165459   8.845537   8.814394   7.499435
    30  H    7.769544   6.449315   1.097149   2.200357   2.817412
    31  H    9.122840   7.830422   1.094313   2.176142   3.468648
    32  H    7.559418   6.314251   1.096946   2.199871   2.811223
    33  H    8.937122   7.614093   2.177512   1.099400   2.141947
    34  H    8.764319   7.508157   2.176763   1.099295   2.139523
    35  H    5.334945   4.007138   2.826946   3.023537   2.211729
    36  H    8.132106   6.973167   4.365215   2.888274   2.155434
    37  H    6.318350   5.369760   5.814599   4.696549   3.300666
    38  H    7.160231   6.714770   7.516839   6.884821   6.060559
    39  H    6.380118   6.162249   7.977171   7.656814   6.816715
    40  H    7.835639   7.662522   9.143825   8.607439   7.795734
    41  H    6.240307   6.387664   9.701118   9.184193   8.054570
    42  H    7.033603   6.923800   9.339282   8.567488   7.442190
    43  H    4.597998   3.961961   5.984908   5.633237   4.531725
    44  H    5.359105   5.508811   9.653751   8.949710   7.555493
    45  H    3.813530   3.771926   8.548110   7.957303   6.466764
    46  O    3.895205   2.705272   5.415933   5.409024   4.257031
    47  H    3.697420   2.687314   6.093798   6.241763   5.171769
    48  H    4.863297   3.665476   5.051139   4.950497   3.873596
    49  Co   3.087611   1.945292   5.676616   5.436399   4.068671
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204194   0.000000
    13  C    2.213325   1.369049   0.000000
    14  N    1.411429   2.211577   1.344144   0.000000
    15  C    6.569523   6.496961   5.996870   6.035453   0.000000
    16  C    6.684212   6.584560   5.802801   5.853707   1.542572
    17  C    5.552918   5.650663   4.683910   4.588604   2.551514
    18  C    4.272133   4.712358   3.777887   3.422222   3.093102
    19  N    5.956045   6.019221   4.844457   4.765495   3.874611
    20  C    5.123029   5.437054   4.146079   3.858509   4.792455
    21  N    3.952900   4.575555   3.390236   2.840075   4.458974
    22  H    7.285630   9.462328   9.120024   7.810370   9.959179
    23  H    5.939019   8.139629   7.768003   6.440746   9.545746
    24  H    5.744314   7.870354   7.555596   6.284667   8.327873
    25  H    7.518850   9.610222   8.933091   7.605152   9.767473
    26  H    7.372846   9.391553   8.757306   7.480867   8.604942
    27  H    3.770521   5.885438   5.331285   3.992597   7.431370
    28  H    7.401578   9.118192   8.128454   6.964601   8.079124
    29  H    6.232059   7.513173   6.322589   5.377715   6.795484
    30  H    2.951774   4.180376   4.884363   4.331037   8.846927
    31  H    4.080000   4.727232   5.731836   5.451820   9.045568
    32  H    2.973011   4.145450   4.851987   4.324745   7.569397
    33  H    3.300583   2.911944   4.122087   4.325032   8.673564
    34  H    3.325297   2.868055   4.090740   4.325520   7.392050
    35  H    1.077268   3.259140   3.237955   2.188707   6.959563
    36  H    3.187218   1.015004   2.121746   3.184764   6.842019
    37  H    3.262795   2.168986   1.077735   2.164783   5.927214
    38  H    5.959077   5.660707   5.321323   5.510792   1.096971
    39  H    6.402172   6.679685   6.195338   6.006637   1.097012
    40  H    7.596779   7.411111   6.980885   7.093320   1.094343
    41  H    7.515337   7.587000   6.739510   6.670636   2.169831
    42  H    7.155309   6.727134   5.965068   6.242549   2.170602
    43  H    3.864757   4.474078   3.804069   3.360934   2.980729
    44  H    6.912326   6.829871   5.648582   5.677812   4.321452
    45  H    5.579190   5.892287   4.536396   4.249471   5.843323
    46  O    3.018932   4.634495   3.864693   2.702871   7.940346
    47  H    3.918387   5.605569   4.830731   3.663706   8.604170
    48  H    2.836630   4.252509   3.656798   2.682316   8.415972
    49  Co   2.830388   4.143132   3.079217   1.941658   6.040642
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506384   0.000000
    18  C    2.652064   1.388129   0.000000
    19  N    2.550943   1.403008   2.211413   0.000000
    20  C    3.697496   2.262908   2.216831   1.365901   0.000000
    21  N    3.765411   2.277770   1.405299   2.210114   1.347552
    22  H   10.169582   9.239572   8.104323   9.645571   8.870331
    23  H    9.627342   8.518118   7.290567   8.795696   7.852455
    24  H    8.608099   7.696446   6.508902   8.218756   7.501453
    25  H    9.602896   8.540386   7.576549   8.618260   7.765196
    26  H    8.602577   7.740114   6.845540   8.044356   7.422342
    27  H    7.380846   6.159308   4.881882   6.403357   5.422290
    28  H    7.558653   6.531219   5.934158   6.363205   5.681573
    29  H    5.943067   4.693905   4.249054   4.162081   3.316313
    30  H    9.279051   8.298482   6.974905   8.843505   8.021267
    31  H    9.722484   8.965638   7.722245   9.702697   9.070902
    32  H    8.227360   7.454123   6.173357   8.243808   7.646989
    33  H    9.081344   8.226259   7.110125   8.742197   8.075060
    34  H    8.026540   7.393401   6.344596   8.151170   7.716076
    35  H    7.131766   5.989595   4.628816   6.424269   5.538933
    36  H    6.970840   6.177420   5.391898   6.553729   6.097149
    37  H    5.517692   4.420273   3.798268   4.372701   3.766128
    38  H    2.196396   2.838431   3.091815   4.155832   4.913842
    39  H    2.196957   2.843639   3.046928   4.203750   4.945261
    40  H    2.172355   3.484163   4.171655   4.702469   5.746368
    41  H    1.099851   2.135363   3.310620   2.866222   4.075718
    42  H    1.099782   2.135194   3.359427   2.802026   4.045120
    43  H    3.090769   2.223845   1.077069   3.267698   3.239745
    44  H    2.829967   2.153064   3.193704   1.014783   2.120520
    45  H    4.669867   3.297480   3.266872   2.165737   1.078764
    46  O    7.566817   6.125930   4.950155   5.953696   4.686478
    47  H    8.181928   6.728430   5.591208   6.476832   5.177733
    48  H    8.089626   6.669327   5.493968   6.509565   5.259341
    49  Co   5.598372   4.156498   2.997228   4.080187   2.919682
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.862379   0.000000
    23  H    6.831089   1.765848   0.000000
    24  H    6.387013   1.767944   1.787125   0.000000
    25  H    7.055713   2.496263   2.538898   3.096850   0.000000
    26  H    6.639865   2.494176   3.097430   2.538555   1.761023
    27  H    4.331173   3.912930   2.570540   2.644854   3.748579
    28  H    5.377153   5.051002   4.782386   4.727825   2.989720
    29  H    3.362721   6.765136   5.954912   5.903980   5.018227
    30  H    6.793422   7.208347   5.975429   5.951585   8.240834
    31  H    7.819516   8.246764   7.268370   6.940862   9.560118
    32  H    6.341547   6.985844   6.058362   5.501002   8.163853
    33  H    7.021913   9.529198   8.243558   8.108220  10.291943
    34  H    6.599349   9.367944   8.306848   7.792136  10.236175
    35  H    4.294445   6.271532   4.925815   4.772591   6.661827
    36  H    5.353348  10.433201   9.125300   8.828890  10.623066
    37  H    3.352923   9.905404   8.559440   8.356481   9.509770
    38  H    4.434382  10.065684   9.535271   8.364767  10.028080
    39  H    4.423088   9.052944   8.768771   7.452306   8.956983
    40  H    5.518208  10.819936  10.507446   9.212896  10.668718
    41  H    4.300021  10.279788   9.866728   8.816343   9.569695
    42  H    4.319738  11.178446  10.553540   9.598063  10.574005
    43  H    2.180227   7.629732   6.895854   5.949872   7.430535
    44  H    3.184605  10.518484   9.696568   9.140554   9.363225
    45  H    2.171088   9.200985   8.086434   7.956670   7.880082
    46  O    3.878183   6.406828   4.779042   5.322316   5.797080
    47  H    4.472245   6.009361   4.348943   5.160672   5.186263
    48  H    4.466878   7.024597   5.340607   5.948005   6.602708
    49  Co   1.926754   6.762391   5.443744   5.381693   6.071322
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803727   0.000000
    28  H    2.909293   4.216453   0.000000
    29  H    4.965665   4.249549   2.559515   0.000000
    30  H    8.226179   4.912625   9.106171   8.569917   0.000000
    31  H    9.319098   6.307216  10.417874   9.906434   1.765845
    32  H    7.767660   4.849262   8.817252   8.350486   1.787095
    33  H   10.188822   6.657847  10.612229   9.521048   2.538359
    34  H    9.832619   6.617163  10.375169   9.333785   3.097292
    35  H    6.555061   2.944530   6.880903   6.066077   2.569907
    36  H   10.378229   6.896186  10.087347   8.405821   4.777733
    37  H    9.336173   6.056034   8.402421   6.351803   5.949358
    38  H    8.944816   7.347307   8.546136   7.173008   8.161269
    39  H    7.698153   6.818773   7.411456   6.433515   8.520534
    40  H    9.421276   8.467557   8.935683   7.727038   9.781510
    41  H    8.505464   7.749560   7.332766   5.865114  10.097485
    42  H    9.641302   8.221182   8.470624   6.664923   9.808690
    43  H    6.581339   4.584396   6.148446   4.830609   6.320864
    44  H    8.801732   7.341812   6.925645   4.685920   9.820831
    45  H    7.755866   5.726602   5.738802   3.208238   8.449812
    46  O    6.251292   2.716989   5.615113   4.476872   4.824821
    47  H    5.878943   2.672582   5.188323   4.330929   5.405500
    48  H    7.100755   3.443582   6.584002   5.402222   4.394459
    49  Co   6.022769   2.908827   5.099646   3.481224   5.447201
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767634   0.000000
    33  H    2.496798   3.097597   0.000000
    34  H    2.494245   2.539976   1.760858   0.000000
    35  H    3.904829   2.628178   3.752130   3.796859   0.000000
    36  H    5.054509   4.734873   2.985227   2.921512   4.217114
    37  H    6.766372   5.906075   5.018822   4.974578   4.250133
    38  H    8.254778   6.885809   7.780329   6.456495   6.448041
    39  H    8.745807   7.173564   8.651581   7.354947   6.626869
    40  H    9.857627   8.427906   9.527533   8.158661   7.993410
    41  H   10.593677   9.031341  10.062130   9.014443   7.868823
    42  H   10.205146   8.815402   9.341311   8.314424   7.729612
    43  H    6.929356   5.329589   6.573788   5.648534   4.128273
    44  H   10.669935   9.235509   9.620805   9.038447   7.412245
    45  H    9.629551   8.278706   8.507889   8.347643   5.983258
    46  O    6.453648   5.382640   5.809934   6.280113   2.793315
    47  H    7.092763   6.032673   6.623396   7.142783   3.531001
    48  H    6.050144   5.212987   5.191273   5.895985   2.751254
    49  Co   6.769344   5.392603   6.073295   6.031849   2.921593
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562536   0.000000
    38  H    5.920440   5.297694   0.000000
    39  H    7.143632   6.284676   1.782903   0.000000
    40  H    7.668826   6.867135   1.768790   1.767004   0.000000
    41  H    8.020900   6.450305   3.092213   2.532639   2.487972
    42  H    6.975596   5.514147   2.536991   3.092957   2.485972
    43  H    5.175045   4.081429   2.816332   2.707687   4.063808
    44  H    7.285967   5.046515   4.697220   4.772769   4.979246
    45  H    6.544687   4.066748   5.962659   6.010903   6.768874
    46  O    5.589506   4.423930   7.674816   7.681334   9.034676
    47  H    6.557557   5.341668   8.424198   8.278903   9.695132
    48  H    5.146530   4.268331   8.037611   8.225386   9.504688
    49  Co   5.095664   3.465301   5.857467   5.833723   7.132569
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760520   0.000000
    43  H    3.790854   3.875913   0.000000
    44  H    2.927258   2.807035   4.225593   0.000000
    45  H    4.963488   4.912314   4.251713   2.560803   0.000000
    46  O    8.116456   8.119366   5.023162   6.804945   4.630773
    47  H    8.635878   8.782406   5.696179   7.287696   5.011515
    48  H    8.727335   8.561940   5.524104   7.348608   5.181250
    49  Co   6.147232   6.178263   3.214041   4.996239   3.182391
                   46         47         48         49
    46  O    0.000000
    47  H    0.976336   0.000000
    48  H    0.976264   1.633335   0.000000
    49  Co   1.973976   2.632295   2.632162   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.619324    1.949506    1.915066
      2          6           0       -5.020681    0.577825    1.322415
      3          6           0       -3.932403   -0.007735    0.463829
      4          6           0       -2.708525    0.517453    0.095085
      5          7           0       -3.969680   -1.274348   -0.139462
      6          6           0       -2.806965   -1.490370   -0.828483
      7          7           0       -2.013190   -0.412203   -0.708883
      8          6           0        1.839478    4.628702    1.689057
      9          6           0        3.041664    3.977852    0.964226
     10          6           0        2.629650    2.776073    0.158284
     11          6           0        1.375571    2.235724   -0.054146
     12          7           0        3.501737    1.936375   -0.552421
     13          6           0        2.788613    0.933634   -1.152636
     14          7           0        1.483764    1.088976   -0.869865
     15          6           0        2.612645   -3.522186    2.856997
     16          6           0        2.289446   -4.198605    1.508839
     17          6           0        1.618161   -3.282147    0.519561
     18          6           0        1.150481   -1.978355    0.610679
     19          7           0        1.334020   -3.673615   -0.797425
     20          6           0        0.721583   -2.647373   -1.458814
     21          7           0        0.596240   -1.597569   -0.623292
     22          1           0       -5.433966    2.337268    2.534347
     23          1           0       -4.427304    2.687966    1.126562
     24          1           0       -3.730170    1.865679    2.551928
     25          1           0       -5.940354    0.688078    0.730164
     26          1           0       -5.258052   -0.119050    2.138784
     27          1           0       -2.293063    1.473477    0.366487
     28          1           0       -4.743131   -1.928910   -0.080055
     29          1           0       -2.583826   -2.392496   -1.373735
     30          1           0        1.086233    4.986672    0.976165
     31          1           0        2.180111    5.493708    2.266340
     32          1           0        1.366513    3.929271    2.389337
     33          1           0        3.520196    4.718392    0.307499
     34          1           0        3.799628    3.682182    1.703496
     35          1           0        0.432980    2.586031    0.332265
     36          1           0        4.507200    2.057933   -0.619517
     37          1           0        3.223628    0.152003   -1.753741
     38          1           0        3.294307   -2.672512    2.727629
     39          1           0        1.703290   -3.170373    3.359726
     40          1           0        3.100172   -4.239999    3.523817
     41          1           0        1.642823   -5.070423    1.686282
     42          1           0        3.217622   -4.587235    1.065018
     43          1           0        1.177882   -1.315070    1.458841
     44          1           0        1.557043   -4.578865   -1.198133
     45          1           0        0.409083   -2.689478   -2.490464
     46          8           0       -0.908851    1.717821   -1.958654
     47          1           0       -1.838747    1.783128   -2.248931
     48          1           0       -0.341552    2.433692   -2.303316
     49         27           0       -0.176457    0.105669   -1.086218
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020429      0.1784730      0.1198176
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2269858798 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000003    0.000008   -0.000010 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.03D-06 Max=2.34D-05 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=1.49D-07 Max=5.38D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=1.81D-07 Max=1.03D-05 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=1.10D-07 Max=6.90D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=1.10D-07 Max=6.85D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=9.85D-08 Max=6.99D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.14D-07 Max=5.91D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=8.15D-08 Max=3.52D-06 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=6.47D-08 Max=3.20D-06 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.14D-08 Max=3.39D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=4.92D-08 Max=3.48D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.47D-08 Max=2.10D-06 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.26D-08 Max=2.33D-06 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=2.37D-08 Max=1.50D-06 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.14D-08 Max=2.33D-07 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.86D-09 Max=2.21D-07 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=5.37D-09 Max=1.87D-07 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=3.35D-09 Max=1.97D-07 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=2.95D-09 Max=1.31D-07 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=2.13D-09 Max=7.28D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=9.42D-10 Max=7.51D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=8.25D-10 Max=5.17D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=4.90D-10 Max=2.56D-08 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=3.09D-10 Max=1.29D-08 NDo=     1
 Linear equations converged to 1.402D-09 1.402D-08 after    23 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54405932     a.u. after    2 cycles
            Convg  =    0.3932D-07                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000080   -0.000000183   -0.000000088
      3        6          -0.000001590    0.000000996    0.000000960
      4        6           0.000002035    0.000000669   -0.000000350
      5        7          -0.000000274   -0.000001177   -0.000002066
      6        6           0.000000321    0.000000723    0.000001249
      7        7           0.000000361   -0.000000978    0.000000264
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000176    0.000000488    0.000000409
     10        6           0.000000311    0.000000081   -0.000000860
     11        6          -0.000001544   -0.000000935   -0.000000176
     12        7           0.000000285   -0.000000287    0.000000211
     13        6          -0.000001168    0.000000432   -0.000001271
     14        7           0.000004679    0.000000535    0.000002478
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000486    0.000000512   -0.000000281
     17        6          -0.000000033   -0.000000378    0.000000491
     18        6          -0.000000386    0.000000877    0.000000630
     19        7          -0.000000104    0.000000889   -0.000000691
     20        6           0.000001093    0.000001084    0.000001184
     21        7          -0.000001437   -0.000004049   -0.000003035
     22        1           0.000000089   -0.000000053    0.000000052
     23        1          -0.000000090    0.000000072   -0.000000330
     24        1           0.000000067    0.000000227    0.000000294
     25        1          -0.000000038    0.000000048   -0.000000293
     26        1           0.000000071   -0.000000081    0.000000242
     27        1          -0.000000235   -0.000000521    0.000000306
     28        1           0.000000342    0.000000220    0.000000681
     29        1          -0.000000162    0.000000022   -0.000000120
     30        1           0.000000547    0.000000166    0.000000181
     31        1          -0.000000026   -0.000000099   -0.000000031
     32        1          -0.000000219    0.000000271   -0.000000399
     33        1           0.000000029   -0.000000424    0.000000636
     34        1          -0.000000415   -0.000000471   -0.000000530
     35        1          -0.000000218    0.000000092   -0.000000036
     36        1          -0.000000284    0.000000035   -0.000000360
     37        1           0.000000471   -0.000000236    0.000000492
     38        1          -0.000000030    0.000000069   -0.000000079
     39        1           0.000000001   -0.000000020   -0.000000029
     40        1          -0.000000031   -0.000000036   -0.000000016
     41        1           0.000000009   -0.000000135    0.000000250
     42        1          -0.000000171   -0.000000119    0.000000028
     43        1          -0.000000020   -0.000000498    0.000000143
     44        1          -0.000000028   -0.000000181    0.000000126
     45        1          -0.000000163   -0.000000574    0.000000280
     46        8          -0.000003771   -0.000004110    0.000001938
     47        1           0.000001339    0.000001778   -0.000000560
     48        1           0.000000905    0.000000092   -0.000001279
     49       27          -0.000001168    0.000005480   -0.000000929
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005480 RMS     0.000001074

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000002072 RMS     0.000000382
 Search for a local minimum.
 Step number  59 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55   56   57   58
                                                     59
 DE= -4.32D-10 DEPred=-1.38D-09 R= 3.14D-01
 Trust test= 3.14D-01 RLast= 8.43D-04 DXMaxT set to 5.00D-02
 ITU=  0 -1 -1 -1 -1  0  0  0  1  1  1  1  1  1  1  1  0 -1 -1  0
 ITU=  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00098   0.00172   0.00176   0.00230   0.00241
     Eigenvalues ---    0.00255   0.00270   0.00357   0.00435   0.00781
     Eigenvalues ---    0.00852   0.01181   0.01419   0.01470   0.01485
     Eigenvalues ---    0.01552   0.01779   0.01853   0.01870   0.01920
     Eigenvalues ---    0.02006   0.02058   0.02153   0.02231   0.02237
     Eigenvalues ---    0.02286   0.03246   0.03526   0.03902   0.04010
     Eigenvalues ---    0.04134   0.04392   0.04496   0.04538   0.04752
     Eigenvalues ---    0.05166   0.05260   0.05309   0.05331   0.05338
     Eigenvalues ---    0.05404   0.05457   0.05541   0.05574   0.05631
     Eigenvalues ---    0.05685   0.06278   0.07308   0.09335   0.09398
     Eigenvalues ---    0.09572   0.09775   0.10664   0.11880   0.11947
     Eigenvalues ---    0.12782   0.13018   0.13246   0.13493   0.15887
     Eigenvalues ---    0.15948   0.15961   0.15971   0.15987   0.15997
     Eigenvalues ---    0.16002   0.16004   0.16006   0.16020   0.16028
     Eigenvalues ---    0.16053   0.16073   0.16089   0.16112   0.16175
     Eigenvalues ---    0.16290   0.16363   0.16589   0.17666   0.21865
     Eigenvalues ---    0.22168   0.22203   0.22832   0.23037   0.23382
     Eigenvalues ---    0.23445   0.23689   0.24358   0.24555   0.25475
     Eigenvalues ---    0.25817   0.27543   0.27920   0.28038   0.30716
     Eigenvalues ---    0.31865   0.32292   0.32476   0.33700   0.33717
     Eigenvalues ---    0.33789   0.33857   0.33904   0.34018   0.34027
     Eigenvalues ---    0.34052   0.34105   0.34175   0.34215   0.34246
     Eigenvalues ---    0.34290   0.34407   0.36012   0.36086   0.36198
     Eigenvalues ---    0.36332   0.36366   0.36425   0.39037   0.39676
     Eigenvalues ---    0.40387   0.42841   0.42878   0.43183   0.45232
     Eigenvalues ---    0.45428   0.45477   0.45573   0.45611   0.45816
     Eigenvalues ---    0.47489   0.49485   0.49597   0.50404   0.50877
     Eigenvalues ---    0.54424   0.54822   0.550121000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    59   58   57   56   55
 RFO step:  Lambda=-1.24758999D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36922   -0.28916   -0.26767    0.18888   -0.00127
 Iteration  1 RMS(Cart)=  0.00003371 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00000   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00000   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92379   0.00000   0.00000   0.00000   0.00000   2.92379
    R2        2.06794   0.00000   0.00000   0.00000   0.00000   2.06794
    R3        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
    R4        2.07286   0.00000   0.00000   0.00000   0.00000   2.07286
    R5        2.84364   0.00000   0.00000   0.00000   0.00000   2.84364
    R6        2.07760   0.00000   0.00000   0.00000   0.00000   2.07760
    R7        2.07736   0.00000   0.00000   0.00000   0.00000   2.07736
    R8        2.61143   0.00000   0.00000   0.00000   0.00000   2.61143
    R9        2.65213   0.00000   0.00000   0.00000   0.00000   2.65213
   R10        2.66854   0.00000   0.00000   0.00000   0.00000   2.66854
   R11        2.03552   0.00000   0.00000   0.00000   0.00000   2.03552
   R12        2.58645   0.00000   0.00000   0.00000   0.00000   2.58645
   R13        1.91806   0.00000   0.00000   0.00000   0.00000   1.91806
   R14        2.54014   0.00000   0.00000   0.00000   0.00000   2.54014
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.67607   0.00000   0.00000   0.00000   0.00000   3.67607
   R17        2.92403   0.00000   0.00000   0.00000   0.00000   2.92403
   R18        2.07331   0.00000   0.00000   0.00000   0.00000   2.07331
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
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   D125      -3.07153   0.00000  -0.00001   0.00000  -0.00001  -3.07154
   D126       1.49034   0.00000  -0.00006  -0.00002  -0.00008   1.49026
   D127       3.05190   0.00000   0.00006   0.00003   0.00009   3.05199
   D128       0.30055   0.00000   0.00007   0.00003   0.00010   0.30064
   D129      -1.42077   0.00000   0.00002   0.00001   0.00003  -1.42074
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000168     0.000060     NO 
 RMS     Displacement     0.000034     0.000040     YES
 Predicted change in Energy=-4.066533D-10
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.601427   -3.737601    2.305040
      3          6           0       -1.686903   -3.148334    1.265421
      4          6           0       -1.508753   -1.834110    0.877157
      5          7           0       -0.790927   -3.876991    0.467956
      6          6           0       -0.103992   -3.022326   -0.351180
      7          7           0       -0.520735   -1.763784   -0.129317
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990543    4.853668    1.771153
     10          6           0       -0.391812    3.853636    0.819822
     11          6           0       -0.683410    2.515131    0.637624
     12          7           0        0.638014    4.119317   -0.096477
     13          6           0        0.947643    2.977424   -0.785320
     14          7           0        0.155417    1.977443   -0.362073
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345304   -0.344852    1.029925
     17          6           0        4.044451   -0.374126    0.270902
     18          6           0        2.743774   -0.035427    0.617924
     19          7           0        3.958822   -0.807436   -1.060767
     20          6           0        2.662717   -0.731811   -1.485124
     21          7           0        1.897002   -0.262850   -0.480310
     22          1           0       -4.032085   -3.117110    3.822743
     23          1           0       -4.026915   -2.063963    2.405324
     24          1           0       -2.706485   -1.967623    3.605742
     25          1           0       -3.309086   -4.429385    1.826113
     26          1           0       -2.012295   -4.336616    3.013942
     27          1           0       -2.006141   -0.959962    1.262798
     28          1           0       -0.673771   -4.884963    0.489735
     29          1           0        0.650033   -3.332370   -1.055623
     30          1           0       -2.886051    3.795005    2.128707
     31          1           0       -2.453212    4.964910    3.378579
     32          1           0       -1.606438    3.414527    3.316784
     33          1           0       -1.452317    5.674533    1.204035
     34          1           0       -0.193628    5.305467    2.378813
     35          1           0       -1.415090    1.922839    1.161398
     36          1           0        1.080627    5.022193   -0.234832
     37          1           0        1.710003    2.911281   -1.544230
     38          1           0        4.887104    1.321438    2.385536
     39          1           0        4.533914   -0.286209    3.070716
     40          1           0        6.204146    0.272444    2.927413
     41          1           0        5.731171   -1.370828    1.120219
     42          1           0        6.089385    0.215003    0.444754
     43          1           0        2.378869    0.344184    1.557508
     44          1           0        4.742492   -1.121591   -1.623753
     45          1           0        2.330993   -0.998106   -2.476476
     46          8           0       -1.878815    0.361456   -1.107821
     47          1           0       -2.498839   -0.368716   -1.296629
     48          1           0       -2.212968    1.237201   -1.380778
     49         27           0       -0.000579    0.054785   -0.583635
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547201   0.000000
     3  C    2.531546   1.504791   0.000000
     4  C    3.002378   2.618409   1.381908   0.000000
     5  N    3.877672   2.583063   1.403447   2.203652   0.000000
     6  C    4.758618   3.715415   2.266029   2.212244   1.368692
     7  N    4.388021   3.761825   2.285218   1.412132   2.212552
     8  C    6.996091   7.975321   7.504137   6.334596   8.481486
     9  C    7.981797   8.757276   8.048149   6.767137   8.829642
    10  C    7.504485   8.044573   7.134662   5.796663   7.748916
    11  C    6.316544   6.749499   5.785842   4.433336   6.395278
    12  N    8.487670   8.831332   7.751048   6.403114   8.142567
    13  C    8.082120   8.199865   6.976480   5.652307   7.181666
    14  N    6.763460   6.882980   5.684757   4.339711   5.988231
    15  C    9.117457   8.799591   7.804883   7.229192   7.573559
    16  C    9.257188   8.734254   7.574094   7.015649   7.102475
    17  C    8.259783   7.721294   6.444665   5.773835   5.974092
    18  C    7.100703   6.717412   5.453470   4.624548   5.222473
    19  N    8.626706   7.934191   6.539508   5.891009   5.858266
    20  C    7.812826   7.149219   5.685444   4.919004   5.063037
    21  N    6.799058   6.329923   4.921175   3.988827   4.602845
    22  H    1.094308   2.176056   3.469979   4.085312   4.726217
    23  H    1.097239   2.200714   2.819734   2.954534   4.184745
    24  H    1.096911   2.199019   2.812601   2.982878   4.142553
    25  H    2.177226   1.099416   2.141715   3.298055   2.913907
    26  H    2.176453   1.099290   2.138976   3.328955   2.860951
    27  H    2.834822   3.025874   2.211536   1.077149   3.258463
    28  H    4.363242   2.885763   2.154996   3.186690   1.014991
    29  H    5.814846   4.693640   3.298846   3.262021   2.166627
    30  H    6.531417   7.540044   7.098815   5.928766   8.124479
    31  H    7.675741   8.769729   8.418871   7.305874   9.455905
    32  H    6.322541   7.291541   6.876460   5.788740   7.870649
    33  H    8.746592   9.545729   8.826198   7.515967   9.602649
    34  H    8.598002   9.358420   8.656573   7.413372   9.398174
    35  H    5.332586   5.895413   5.079518   3.768851   5.874391
    36  H    9.472567   9.835775   8.755997   7.412847   9.120971
    37  H    8.843271   8.809821   7.493466   6.224327   7.508940
    38  H    9.200483   9.037613   8.028143   7.289697   7.933525
    39  H    8.262904   7.963132   7.081625   6.612226   6.929792
    40  H   10.024400   9.695666   8.759714   8.254086   8.496929
    41  H    9.409908   8.742861   7.629445   7.258803   7.017412
    42  H   10.240578   9.726971   8.512120   7.881468   8.005227
    43  H    6.668775   6.482525   5.367820   4.507932   5.390088
    44  H    9.511049   8.729952   7.334311   6.770546   6.525810
    45  H    8.137235   7.395707   5.896504   5.166179   5.167595
    46  O    5.369082   5.382570   4.241195   2.982884   4.650915
    47  H    5.009817   4.932741   3.866474   2.802320   4.282373
    48  H    6.027376   6.203612   5.148983   3.876485   5.620941
    49  Co   5.669804   5.430566   4.064809   2.824257   4.146006
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344182   0.000000
     8  C    8.085185   6.782593   0.000000
     9  C    8.204970   6.900954   1.547332   0.000000
    10  C    6.980898   5.698499   2.529799   1.504517   0.000000
    11  C    5.654811   4.350147   2.996723   2.616863   1.381963
    12  N    7.184602   5.996219   3.877622   2.584475   1.403828
    13  C    6.106669   5.006548   4.757061   3.716505   2.266797
    14  N    5.006505   3.808954   4.382272   3.759860   2.283952
    15  C    6.861723   6.617062   8.270359   7.747082   6.852113
    16  C    6.226647   6.145536   8.840606   8.229033   7.112380
    17  C    4.960799   4.788762   7.999890   7.411595   6.152700
    18  C    4.239162   3.768634   6.729860   6.259257   4.999747
    19  N    4.681421   4.674252   8.681375   8.035177   6.647573
    20  C    3.766559   3.610754   8.006236   7.426117   5.972374
    21  N    3.411063   2.867306   6.757152   6.291721   4.886151
    22  H    5.732412   5.457092   7.672568   8.774583   8.417864
    23  H    4.889387   4.336798   6.584458   7.581249   7.123607
    24  H    4.852071   4.332403   6.276949   7.269125   6.856101
    25  H    4.122263   4.324817   8.773451   9.568371   8.839205
    26  H    4.085710   4.327158   8.550939   9.330049   8.632517
    27  H    3.236733   2.188731   5.364900   5.923525   5.096372
    28  H    2.121604   3.185656   9.458466   9.827680   8.749376
    29  H    1.077460   2.165457   8.845523   8.814384   7.499428
    30  H    7.769536   6.449304   1.097148   2.200356   2.817419
    31  H    9.122821   7.830397   1.094313   2.176142   3.468651
    32  H    7.559390   6.314211   1.096945   2.199870   2.811219
    33  H    8.937115   7.614081   2.177509   1.099399   2.141952
    34  H    8.764304   7.508130   2.176760   1.099294   2.139519
    35  H    5.334935   4.007119   2.826957   3.023540   2.211730
    36  H    8.132105   6.973161   4.365214   2.888273   2.155434
    37  H    6.318357   5.369767   5.814601   4.696549   3.300667
    38  H    7.160233   6.714744   7.516840   6.884826   6.060564
    39  H    6.380116   6.162217   7.977168   7.656815   6.816716
    40  H    7.835642   7.662496   9.143825   8.607444   7.795738
    41  H    6.240319   6.387651   9.701120   9.184198   8.054575
    42  H    7.033614   6.923788   9.339283   8.567492   7.442193
    43  H    4.597942   3.961894   5.984946   5.633296   4.531789
    44  H    5.359163   5.508838   9.653731   8.949681   7.555463
    45  H    3.813593   3.771971   8.548089   7.957273   6.466733
    46  O    3.895187   2.705272   5.415925   5.409019   4.257031
    47  H    3.697406   2.687328   6.093790   6.241757   5.171768
    48  H    4.863272   3.665476   5.051197   4.950538   3.873627
    49  Co   3.087611   1.945292   5.676605   5.436389   4.068663
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204195   0.000000
    13  C    2.213327   1.369048   0.000000
    14  N    1.411429   2.211575   1.344143   0.000000
    15  C    6.569533   6.496935   5.996825   6.035429   0.000000
    16  C    6.684220   6.584540   5.802763   5.853686   1.542572
    17  C    5.552924   5.650647   4.683878   4.588586   2.551513
    18  C    4.272156   4.712376   3.777889   3.422225   3.093103
    19  N    5.956031   6.019179   4.844402   4.765460   3.874608
    20  C    5.123013   5.437021   4.146037   3.858478   4.792453
    21  N    3.952908   4.575562   3.390234   2.840072   4.458973
    22  H    7.285654   9.462346   9.120048   7.810399   9.959188
    23  H    5.939015   8.139627   7.768012   6.440757   9.545729
    24  H    5.744358   7.870384   7.555631   6.284710   8.327874
    25  H    7.518842   9.610216   8.933092   7.605155   9.767478
    26  H    7.372874   9.391573   8.757328   7.480895   8.604965
    27  H    3.770508   5.885427   5.331288   3.992604   7.431317
    28  H    7.401578   9.118195   8.128461   6.964607   8.079148
    29  H    6.232049   7.513171   6.322589   5.377711   6.795503
    30  H    2.951785   4.180390   4.884384   4.331056   8.846934
    31  H    4.080006   4.727232   5.731838   5.451823   9.045560
    32  H    2.973010   4.145436   4.851973   4.324734   7.569391
    33  H    3.300584   2.911960   4.122104   4.325041   8.673571
    34  H    3.325297   2.868038   4.090724   4.325509   7.392051
    35  H    1.077268   3.259141   3.237957   2.188707   6.959611
    36  H    3.187219   1.015004   2.121745   3.184762   6.841985
    37  H    3.262797   2.168986   1.077735   2.164783   5.927131
    38  H    5.959087   5.660678   5.321275   5.510767   1.096971
    39  H    6.402181   6.679657   6.195293   6.006613   1.097012
    40  H    7.596790   7.411084   6.980840   7.093297   1.094343
    41  H    7.515346   7.586982   6.739475   6.670618   2.169830
    42  H    7.155316   6.727113   5.965028   6.242527   2.170602
    43  H    3.864810   4.474134   3.804104   3.360962   2.980730
    44  H    6.912307   6.829819   5.648519   5.677773   4.321449
    45  H    5.579164   5.892248   4.536353   4.249437   5.843320
    46  O    3.018922   4.634519   3.864733   2.702898   7.940343
    47  H    3.918379   5.605590   4.830768   3.663732   8.604169
    48  H    2.836653   4.252543   3.656830   2.682344   8.415971
    49  Co   2.830377   4.143131   3.079223   1.941658   6.040635
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506384   0.000000
    18  C    2.652065   1.388129   0.000000
    19  N    2.550943   1.403008   2.211412   0.000000
    20  C    3.697497   2.262909   2.216829   1.365901   0.000000
    21  N    3.765412   2.277771   1.405298   2.210115   1.347551
    22  H   10.169596   9.239588   8.104314   9.645614   8.870371
    23  H    9.627334   8.518114   7.290541   8.795718   7.852477
    24  H    8.608108   7.696462   6.508898   8.218799   7.501498
    25  H    9.602905   8.540393   7.576523   8.618299   7.765228
    26  H    8.602602   7.740140   6.845533   8.044415   7.422395
    27  H    7.380808   6.159279   4.881835   6.403359   5.422302
    28  H    7.558682   6.531245   5.934143   6.363270   5.681628
    29  H    5.943092   4.693927   4.249040   4.162139   3.316365
    30  H    9.279060   8.298491   6.974927   8.843500   8.021264
    31  H    9.722479   8.965634   7.722256   9.702677   9.070885
    32  H    8.227355   7.454115   6.173359   8.243788   7.646968
    33  H    9.081353   8.226267   7.110158   8.742178   8.075043
    34  H    8.026541   7.393401   6.344619   8.151143   7.716050
    35  H    7.131805   5.989626   4.628857   6.424279   5.538931
    36  H    6.970815   6.177401   5.391917   6.553682   6.097114
    37  H    5.517617   4.420209   3.798246   4.372617   3.766069
    38  H    2.196395   2.838429   3.091828   4.155817   4.913831
    39  H    2.196957   2.843635   3.046914   4.203756   4.945262
    40  H    2.172355   3.484162   4.171655   4.702468   5.746367
    41  H    1.099851   2.135364   3.310611   2.866240   4.075729
    42  H    1.099782   2.135194   3.359437   2.802013   4.045113
    43  H    3.090768   2.223845   1.077069   3.267697   3.239744
    44  H    2.829967   2.153064   3.193704   1.014783   2.120521
    45  H    4.669867   3.297480   3.266871   2.165736   1.078764
    46  O    7.566818   6.125932   4.950155   5.953699   4.686481
    47  H    8.181931   6.728434   5.591206   6.476843   5.177744
    48  H    8.089614   6.669311   5.493967   6.509527   5.259296
    49  Co   5.598370   4.156496   2.997224   4.080188   2.919685
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.862388   0.000000
    23  H    6.831082   1.765849   0.000000
    24  H    6.387031   1.767944   1.787126   0.000000
    25  H    7.055703   2.496263   2.538895   3.096849   0.000000
    26  H    6.639877   2.494175   3.097429   2.538553   1.761025
    27  H    4.331156   3.912935   2.570547   2.644853   3.748585
    28  H    5.377154   5.050993   4.782374   4.727821   2.989706
    29  H    3.362717   6.765133   5.954902   5.903987   5.018213
    30  H    6.793435   7.208362   5.975415   5.951618   8.240820
    31  H    7.819518   8.246767   7.268343   6.940877   9.560097
    32  H    6.341539   6.985846   6.058326   5.501013   8.163827
    33  H    7.021928   9.529209   8.243541   8.108248  10.291925
    34  H    6.599354   9.367950   8.306822   7.792153  10.236156
    35  H    4.294461   6.271563   4.925807   4.772653   6.661818
    36  H    5.353355  10.433216   9.125295   8.828916  10.623060
    37  H    3.352910   9.905427   8.559454   8.356511   9.509776
    38  H    4.434383  10.065695   9.535254   8.364772  10.028083
    39  H    4.423081   9.052950   8.768749   7.452301   8.956986
    40  H    5.518208  10.819941  10.507426   9.212892  10.668722
    41  H    4.300019  10.279802   9.866721   8.816350   9.569707
    42  H    4.319742  11.178460  10.553533   9.598074  10.574013
    43  H    2.180227   7.629691   6.895799   5.949835   7.430474
    44  H    3.184605  10.518537   9.696599   9.140604   9.363278
    45  H    2.171088   9.201038   8.086471   7.956727   7.880129
    46  O    3.878185   6.406829   4.779036   5.322342   5.797051
    47  H    4.472247   6.009367   4.348947   5.160704   5.186237
    48  H    4.466861   7.024659   5.340660   5.948095   6.602713
    49  Co   1.926753   6.762406   5.443745   5.381723   6.071317
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803727   0.000000
    28  H    2.909288   4.216453   0.000000
    29  H    4.965668   4.249548   2.559518   0.000000
    30  H    8.226199   4.912611   9.106166   8.569908   0.000000
    31  H    9.319107   6.307178  10.417861   9.906419   1.765844
    32  H    7.767667   4.849203   8.817234   8.350462   1.787093
    33  H   10.188839   6.657829  10.612225   9.521042   2.538353
    34  H    9.832634   6.617120  10.375163   9.333774   3.097288
    35  H    6.555101   2.944514   6.880905   6.066065   2.569906
    36  H   10.378247   6.896173  10.087351   8.405822   4.777745
    37  H    9.336190   6.056042   8.402429   6.351807   5.949382
    38  H    8.944841   7.347254   8.546157   7.173024   8.161276
    39  H    7.698173   6.818712   7.411477   6.433530   8.520539
    40  H    9.421296   8.467501   8.935707   7.727058   9.781516
    41  H    8.505490   7.749525   7.332799   5.865143  10.097495
    42  H    9.641327   8.221148   8.470653   6.664949   9.808699
    43  H    6.581292   4.584317   6.148392   4.830567   6.320904
    44  H    8.801803   7.341821   6.925727   4.685993   9.820822
    45  H    7.755932   5.726635   5.738873   3.208308   8.449803
    46  O    6.251290   2.717019   5.615089   4.476846   4.824821
    47  H    5.878944   2.672638   5.188300   4.330904   5.405500
    48  H    7.100793   3.443660   6.583983   5.402173   4.394529
    49  Co   6.022787   2.908832   5.099650   3.481220   5.447201
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767635   0.000000
    33  H    2.496797   3.097594   0.000000
    34  H    2.494240   2.539975   1.760856   0.000000
    35  H    3.904841   2.628200   3.752121   3.796872   0.000000
    36  H    5.054507   4.734858   2.985246   2.921491   4.217115
    37  H    6.766373   5.906055   5.018844   4.974555   4.250135
    38  H    8.254772   6.885806   7.780336   6.456497   6.448089
    39  H    8.745797   7.173557   8.651584   7.354945   6.626918
    40  H    9.857618   8.427901   9.527541   8.158663   7.993459
    41  H   10.593672   9.031336  10.062139   9.014445   7.868862
    42  H   10.205141   8.815395   9.341319   8.314424   7.729647
    43  H    6.929388   5.329609   6.573854   5.648594   4.128339
    44  H   10.669910   9.235484   9.620777   9.038411   7.412249
    45  H    9.629529   8.278680   8.507861   8.347608   5.983242
    46  O    6.453643   5.382617   5.809937   6.280105   2.793263
    47  H    7.092758   6.032651   6.623396   7.142774   3.530954
    48  H    6.050207   5.213033   5.191316   5.896020   2.751248
    49  Co   6.769333   5.392579   6.073291   6.031834   2.921576
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562535   0.000000
    38  H    5.920403   5.297606   0.000000
    39  H    7.143597   6.284596   1.782904   0.000000
    40  H    7.668791   6.867050   1.768791   1.767004   0.000000
    41  H    8.020876   6.450236   3.092212   2.532639   2.487971
    42  H    6.975570   5.514069   2.536989   3.092956   2.485974
    43  H    5.175103   4.081440   2.816362   2.707658   4.063807
    44  H    7.285907   5.046422   4.697202   4.772778   4.979245
    45  H    6.544645   4.066696   5.962646   6.010906   6.768872
    46  O    5.589533   4.423989   7.674814   7.681324   9.034672
    47  H    6.557582   5.341725   8.424198   8.278897   9.695131
    48  H    5.146565   4.268368   8.037613   8.225387   9.504687
    49  Co   5.095666   3.465314   5.857458   5.833711   7.132562
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760520   0.000000
    43  H    3.790833   3.875930   0.000000
    44  H    2.927284   2.807014   4.225592   0.000000
    45  H    4.963502   4.912304   4.251712   2.560803   0.000000
    46  O    8.116456   8.119369   5.023162   6.804948   4.630778
    47  H    8.635882   8.782411   5.696171   7.287709   5.011531
    48  H    8.727322   8.561923   5.524126   7.348561   5.181190
    49  Co   6.147231   6.178261   3.214034   4.996241   3.182397
                   46         47         48         49
    46  O    0.000000
    47  H    0.976334   0.000000
    48  H    0.976264   1.633331   0.000000
    49  Co   1.973979   2.632303   2.632149   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.619392    1.949384    1.915063
      2          6           0       -5.020711    0.577699    1.322396
      3          6           0       -3.932404   -0.007830    0.463826
      4          6           0       -2.708525    0.517376    0.095113
      5          7           0       -3.969659   -1.274435   -0.139489
      6          6           0       -2.806929   -1.490433   -0.828490
      7          7           0       -2.013170   -0.412258   -0.708863
      8          6           0        1.839337    4.628754    1.689046
      9          6           0        3.041544    3.977940    0.964216
     10          6           0        2.629571    2.776146    0.158275
     11          6           0        1.375508    2.235763   -0.054172
     12          7           0        3.501694    1.936453   -0.552393
     13          6           0        2.788608    0.933680   -1.152599
     14          7           0        1.483750    1.088997   -0.869858
     15          6           0        2.612726   -3.522110    2.857005
     16          6           0        2.289553   -4.198542    1.508848
     17          6           0        1.618247   -3.282105    0.519565
     18          6           0        1.150495   -1.978338    0.610689
     19          7           0        1.334167   -3.673564   -0.797436
     20          6           0        0.721696   -2.647344   -1.458826
     21          7           0        0.596271   -1.597561   -0.623291
     22          1           0       -5.434054    2.337125    2.534330
     23          1           0       -4.427368    2.687849    1.126566
     24          1           0       -3.730250    1.865569    2.551943
     25          1           0       -5.940372    0.687939    0.730125
     26          1           0       -5.258084   -0.119186    2.138756
     27          1           0       -2.293080    1.473400    0.366539
     28          1           0       -4.743098   -1.929011   -0.080089
     29          1           0       -2.583771   -2.392544   -1.373758
     30          1           0        1.086089    4.986710    0.976151
     31          1           0        2.179944    5.493764    2.266338
     32          1           0        1.366385    3.929305    2.389314
     33          1           0        3.520057    4.718497    0.307497
     34          1           0        3.799511    3.682289    1.703489
     35          1           0        0.432898    2.586069    0.332192
     36          1           0        4.507155    2.058035   -0.619471
     37          1           0        3.223657    0.152038   -1.753665
     38          1           0        3.294366   -2.672418    2.727637
     39          1           0        1.703359   -3.170319    3.359727
     40          1           0        3.100268   -4.239908    3.523831
     41          1           0        1.642954   -5.070378    1.686290
     42          1           0        3.217742   -4.587146    1.065032
     43          1           0        1.177833   -1.315067    1.458865
     44          1           0        1.557240   -4.578800   -1.198150
     45          1           0        0.409221   -2.689452   -2.490484
     46          8           0       -0.908905    1.717793   -1.958655
     47          1           0       -1.838798    1.783076   -2.248938
     48          1           0       -0.341606    2.433631   -2.303386
     49         27           0       -0.176455    0.105663   -1.086217
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020433      0.1784729      0.1198176
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2271111410 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000002   -0.000013 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=4.90D-07 Max=1.11D-05 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=4.33D-08 Max=1.01D-06 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=4.52D-08 Max=2.05D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=3.35D-08 Max=2.79D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=3.92D-08 Max=2.67D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=2.87D-08 Max=1.59D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=3.29D-08 Max=1.48D-06 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=2.62D-08 Max=9.46D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=2.11D-08 Max=9.61D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=1.39D-08 Max=1.06D-06 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=1.43D-08 Max=1.20D-06 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=1.12D-08 Max=5.76D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=9.93D-09 Max=6.39D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=7.11D-09 Max=6.02D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=3.08D-09 Max=7.70D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=2.29D-09 Max=8.49D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=1.52D-09 Max=8.48D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=1.33D-09 Max=8.38D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=1.13D-09 Max=5.46D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=7.56D-10 Max=4.00D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=4.61D-10 Max=3.54D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=4.80D-10 Max=3.06D-08 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=2.16D-10 Max=7.82D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=9.96D-11 Max=3.23D-09 NDo=     1
 Linear equations converged to 6.715D-10 6.715D-09 after    23 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54405933     a.u. after    2 cycles
            Convg  =    0.1913D-07                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000194    0.000000840    0.000000092
      3        6          -0.000000456   -0.000000683    0.000000259
      4        6           0.000001482    0.000000637   -0.000000499
      5        7          -0.000000266    0.000000075   -0.000000210
      6        6           0.000000441    0.000000457   -0.000000372
      7        7          -0.000000647   -0.000000718    0.000000368
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000270    0.000000085    0.000000595
     10        6           0.000000097   -0.000000133   -0.000000187
     11        6          -0.000001198    0.000000707   -0.000000985
     12        7           0.000000564   -0.000000025    0.000000401
     13        6          -0.000001051    0.000000373   -0.000000283
     14        7           0.000001762   -0.000000881    0.000000978
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000277    0.000000364    0.000000002
     17        6          -0.000000350   -0.000000283    0.000000153
     18        6           0.000000139    0.000000930    0.000001230
     19        7          -0.000000425    0.000000379   -0.000000446
     20        6           0.000001240    0.000000245    0.000000829
     21        7          -0.000000839   -0.000002374   -0.000003006
     22        1          -0.000000122    0.000000095    0.000000097
     23        1          -0.000000225    0.000000152   -0.000000104
     24        1          -0.000000061    0.000000231    0.000000211
     25        1          -0.000000134   -0.000000276   -0.000000076
     26        1           0.000000099   -0.000000209    0.000000021
     27        1          -0.000000353   -0.000000276    0.000000095
     28        1           0.000000228    0.000000077    0.000000067
     29        1           0.000000038   -0.000000072    0.000000034
     30        1          -0.000000085   -0.000000090   -0.000000038
     31        1          -0.000000026   -0.000000030    0.000000004
     32        1          -0.000000050   -0.000000059    0.000000095
     33        1          -0.000000074   -0.000000048   -0.000000101
     34        1           0.000000152    0.000000018   -0.000000177
     35        1           0.000000400   -0.000000020    0.000000446
     36        1          -0.000000150    0.000000064   -0.000000113
     37        1           0.000000092   -0.000000184    0.000000137
     38        1          -0.000000033    0.000000044    0.000000022
     39        1           0.000000049   -0.000000001    0.000000055
     40        1          -0.000000022   -0.000000032    0.000000040
     41        1          -0.000000008   -0.000000123    0.000000133
     42        1          -0.000000145   -0.000000148   -0.000000069
     43        1          -0.000000065   -0.000000252    0.000000114
     44        1          -0.000000034    0.000000059   -0.000000029
     45        1          -0.000000149   -0.000000238    0.000000100
     46        8          -0.000001831   -0.000000170    0.000000796
     47        1           0.000000412   -0.000000234   -0.000000247
     48        1           0.000000336   -0.000000176   -0.000000454
     49       27           0.000000766    0.000002332    0.000000410
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000003006 RMS     0.000000580

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000001609 RMS     0.000000241
 Search for a local minimum.
 Step number  60 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55   56   57   58
                                                     59   60
 DE= -7.01D-09 DEPred=-4.07D-10 R= 1.72D+01
 Trust test= 1.72D+01 RLast= 3.53D-04 DXMaxT set to 5.00D-02
 ITU=  0  0 -1 -1 -1 -1  0  0  0  1  1  1  1  1  1  1  1  0 -1 -1
 ITU=  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00096   0.00172   0.00177   0.00230   0.00241
     Eigenvalues ---    0.00251   0.00270   0.00362   0.00431   0.00775
     Eigenvalues ---    0.00791   0.01040   0.01414   0.01438   0.01477
     Eigenvalues ---    0.01502   0.01800   0.01852   0.01872   0.01922
     Eigenvalues ---    0.02028   0.02055   0.02171   0.02208   0.02232
     Eigenvalues ---    0.02247   0.03212   0.03507   0.03897   0.04012
     Eigenvalues ---    0.04141   0.04396   0.04495   0.04580   0.04753
     Eigenvalues ---    0.05032   0.05222   0.05310   0.05334   0.05345
     Eigenvalues ---    0.05405   0.05421   0.05539   0.05578   0.05632
     Eigenvalues ---    0.05681   0.06265   0.07433   0.09359   0.09406
     Eigenvalues ---    0.09574   0.09697   0.10671   0.11918   0.11980
     Eigenvalues ---    0.12746   0.13029   0.13263   0.13496   0.15892
     Eigenvalues ---    0.15950   0.15969   0.15987   0.15993   0.16000
     Eigenvalues ---    0.16004   0.16005   0.16006   0.16024   0.16039
     Eigenvalues ---    0.16055   0.16076   0.16102   0.16119   0.16179
     Eigenvalues ---    0.16290   0.16388   0.16511   0.17666   0.21308
     Eigenvalues ---    0.22099   0.22314   0.22823   0.23182   0.23379
     Eigenvalues ---    0.23571   0.23799   0.24456   0.24761   0.25540
     Eigenvalues ---    0.26008   0.27576   0.27935   0.28037   0.30642
     Eigenvalues ---    0.31912   0.32296   0.32398   0.33717   0.33747
     Eigenvalues ---    0.33792   0.33844   0.33944   0.34018   0.34027
     Eigenvalues ---    0.34057   0.34110   0.34181   0.34218   0.34256
     Eigenvalues ---    0.34328   0.34426   0.36030   0.36092   0.36198
     Eigenvalues ---    0.36332   0.36367   0.36429   0.38991   0.39636
     Eigenvalues ---    0.40441   0.42782   0.42891   0.43012   0.45258
     Eigenvalues ---    0.45434   0.45538   0.45573   0.45617   0.45925
     Eigenvalues ---    0.47486   0.49564   0.49726   0.50388   0.50803
     Eigenvalues ---    0.54429   0.54786   0.550191000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    60   59   58   57   56
 RFO step:  Lambda=-4.15507328D-11.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39930   -0.38219   -0.14055    0.15041   -0.02697
 Iteration  1 RMS(Cart)=  0.00001445 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00000   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00000   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92379   0.00000   0.00000   0.00000   0.00000   2.92379
    R2        2.06794   0.00000   0.00000   0.00000   0.00000   2.06794
    R3        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
    R4        2.07286   0.00000   0.00000   0.00000   0.00000   2.07286
    R5        2.84364   0.00000   0.00000   0.00000   0.00000   2.84364
    R6        2.07760   0.00000   0.00000   0.00000   0.00000   2.07760
    R7        2.07736   0.00000   0.00000   0.00000   0.00000   2.07736
    R8        2.61143   0.00000   0.00000   0.00000   0.00000   2.61143
    R9        2.65213   0.00000   0.00000   0.00000   0.00000   2.65213
   R10        2.66854   0.00000   0.00000   0.00000   0.00000   2.66854
   R11        2.03552   0.00000   0.00000   0.00000   0.00000   2.03552
   R12        2.58645   0.00000   0.00000   0.00000   0.00000   2.58645
   R13        1.91806   0.00000   0.00000   0.00000   0.00000   1.91806
   R14        2.54014   0.00000   0.00000   0.00000   0.00000   2.54014
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03611
   R16        3.67607   0.00000   0.00000   0.00000   0.00000   3.67607
   R17        2.92403   0.00000   0.00000   0.00000   0.00000   2.92403
   R18        2.07331   0.00000   0.00000   0.00000   0.00000   2.07331
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
   R20        2.07293   0.00000   0.00000   0.00000   0.00000   2.07293
   R21        2.84313   0.00000   0.00000   0.00000   0.00000   2.84313
   R22        2.07756   0.00000   0.00000   0.00000   0.00000   2.07756
   R23        2.07736   0.00000   0.00000   0.00000   0.00000   2.07736
   R24        2.61153   0.00000   0.00000   0.00000   0.00000   2.61153
   R25        2.65285   0.00000   0.00000   0.00000   0.00000   2.65285
   R26        2.66722   0.00000   0.00000   0.00000   0.00000   2.66722
   R27        2.03574   0.00000   0.00000   0.00000   0.00000   2.03574
   R28        2.58713   0.00000   0.00000   0.00000   0.00000   2.58713
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54006   0.00000   0.00000   0.00000   0.00000   2.54006
   R31        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R32        3.66920   0.00000   0.00000   0.00000   0.00000   3.66920
   R33        2.91504   0.00000   0.00000   0.00000   0.00000   2.91504
   R34        2.07297   0.00000   0.00000   0.00000   0.00000   2.07297
   R35        2.07305   0.00000   0.00000   0.00000   0.00000   2.07305
   R36        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R37        2.84665   0.00000   0.00000   0.00000   0.00000   2.84665
   R38        2.07842   0.00000   0.00000   0.00000   0.00000   2.07842
   R39        2.07829   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62318   0.00000   0.00000   0.00000   0.00000   2.62318
   R41        2.65130   0.00000   0.00000   0.00000   0.00000   2.65130
   R42        2.65563   0.00000   0.00000   0.00000   0.00000   2.65563
   R43        2.03537   0.00000   0.00000   0.00000   0.00000   2.03537
   R44        2.58118   0.00000   0.00000   0.00000   0.00000   2.58118
   R45        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R46        2.54650   0.00000   0.00000   0.00000   0.00000   2.54650
   R47        2.03857   0.00000   0.00000   0.00000   0.00000   2.03857
   R48        3.64104   0.00000   0.00000   0.00000   0.00000   3.64104
   R49        1.84500   0.00000   0.00000   0.00000   0.00000   1.84500
   R50        1.84487   0.00000   0.00000   0.00000   0.00000   1.84487
   R51        3.73028   0.00000   0.00000   0.00001   0.00001   3.73029
    A1        1.91538   0.00000   0.00000   0.00000   0.00000   1.91538
    A2        1.94636   0.00000   0.00000   0.00000   0.00000   1.94636
    A3        1.94434   0.00000   0.00000   0.00000   0.00000   1.94434
    A4        1.87390   0.00000   0.00000   0.00000   0.00000   1.87390
    A5        1.87754   0.00000   0.00000   0.00000   0.00000   1.87753
    A6        1.90372   0.00000   0.00000   0.00000   0.00000   1.90372
    A7        1.95620   0.00000   0.00000   0.00000   0.00000   1.95620
    A8        1.91180   0.00000   0.00000   0.00000   0.00000   1.91180
    A9        1.91088   0.00000   0.00000   0.00000   0.00000   1.91088
   A10        1.91413   0.00000   0.00000   0.00000   0.00000   1.91413
   A11        1.91050   0.00000   0.00000   0.00000   0.00000   1.91050
   A12        1.85772   0.00000   0.00000   0.00000   0.00000   1.85772
   A13        2.27165   0.00000   0.00000   0.00000   0.00000   2.27165
   A14        2.18614   0.00000   0.00000   0.00000   0.00000   2.18615
   A15        1.82535   0.00000   0.00000   0.00000   0.00000   1.82535
   A16        1.91539   0.00000   0.00000   0.00000   0.00000   1.91539
   A17        2.22897   0.00000   0.00000   0.00000   0.00000   2.22897
   A18        2.13867   0.00000   0.00000   0.00000   0.00000   2.13867
   A19        1.91376   0.00000   0.00000   0.00000   0.00000   1.91376
   A20        2.18597   0.00000   0.00000   0.00000   0.00000   2.18597
   A21        2.18344   0.00000   0.00000   0.00000   0.00000   2.18344
   A22        1.90739   0.00000   0.00000   0.00000   0.00000   1.90738
   A23        2.16861   0.00000   0.00000   0.00000   0.00000   2.16861
   A24        2.20719   0.00000   0.00000   0.00000   0.00000   2.20719
   A25        1.86286   0.00000   0.00000   0.00000   0.00000   1.86286
   A26        1.98242   0.00000   0.00000   0.00000   0.00000   1.98242
   A27        2.42469   0.00000   0.00000   0.00000   0.00000   2.42469
   A28        1.94579   0.00000   0.00000   0.00000   0.00000   1.94579
   A29        1.91533   0.00000   0.00000   0.00000   0.00000   1.91533
   A30        1.94533   0.00000   0.00000   0.00000   0.00000   1.94533
   A31        1.87399   0.00000   0.00000   0.00000   0.00000   1.87399
   A32        1.90374   0.00000   0.00000   0.00000   0.00000   1.90374
   A33        1.87701   0.00000   0.00000   0.00000   0.00000   1.87701
   A34        1.95429   0.00000   0.00000   0.00000   0.00000   1.95429
   A35        1.91205   0.00000   0.00000   0.00000   0.00000   1.91205
   A36        1.91114   0.00000   0.00000   0.00000   0.00000   1.91114
   A37        1.91480   0.00000   0.00000   0.00000   0.00000   1.91480
   A38        1.91157   0.00000   0.00000   0.00000   0.00000   1.91157
   A39        1.85748   0.00000   0.00000   0.00000   0.00000   1.85748
   A40        2.26944   0.00000   0.00000   0.00000   0.00000   2.26944
   A41        2.18813   0.00000   0.00000   0.00000   0.00000   2.18813
   A42        1.82558   0.00000   0.00000   0.00000   0.00000   1.82558
   A43        1.91448   0.00000   0.00000   0.00000   0.00000   1.91448
   A44        2.22904   0.00000   0.00000   0.00000   0.00000   2.22904
   A45        2.13954   0.00000   0.00000   0.00000   0.00000   2.13954
   A46        1.91397   0.00000   0.00000   0.00000   0.00000   1.91396
   A47        2.18611   0.00000   0.00000   0.00000   0.00000   2.18611
   A48        2.18307   0.00000   0.00000   0.00000   0.00000   2.18307
   A49        1.90581   0.00000   0.00000   0.00000   0.00000   1.90581
   A50        2.17181   0.00000   0.00000   0.00000   0.00000   2.17181
   A51        2.20557   0.00000   0.00000   0.00000   0.00000   2.20556
   A52        1.86491   0.00000   0.00000   0.00000   0.00000   1.86491
   A53        1.99358   0.00000   0.00000   0.00000   0.00000   1.99358
   A54        2.41598   0.00000   0.00000   0.00000   0.00000   2.41599
   A55        1.94634   0.00000   0.00000   0.00000   0.00000   1.94634
   A56        1.94708   0.00000   0.00000   0.00000   0.00000   1.94708
   A57        1.91586   0.00000   0.00000   0.00000   0.00000   1.91586
   A58        1.89731   0.00000   0.00000   0.00000   0.00000   1.89731
   A59        1.87873   0.00000   0.00000   0.00000   0.00000   1.87873
   A60        1.87592   0.00000   0.00000   0.00000   0.00000   1.87591
   A61        1.98291   0.00000   0.00000   0.00000   0.00000   1.98291
   A62        1.90685   0.00000   0.00000   0.00000   0.00000   1.90685
   A63        1.90797   0.00000   0.00000   0.00000   0.00000   1.90797
   A64        1.90308   0.00000   0.00000   0.00000   0.00000   1.90308
   A65        1.90292   0.00000   0.00000   0.00000   0.00000   1.90292
   A66        1.85582   0.00000   0.00000   0.00000   0.00000   1.85582
   A67        2.31645   0.00000   0.00000   0.00000   0.00000   2.31645
   A68        2.13762   0.00000   0.00000   0.00000   0.00000   2.13762
   A69        1.82911   0.00000   0.00000   0.00000   0.00000   1.82911
   A70        1.90683   0.00000   0.00000   0.00000   0.00000   1.90682
   A71        2.24149   0.00000   0.00000   0.00000   0.00000   2.24149
   A72        2.13487   0.00000   0.00000   0.00000   0.00000   2.13487
   A73        1.91314   0.00000   0.00000   0.00000   0.00000   1.91314
   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18655   0.00000   0.00000   0.00000   0.00000   2.18655
   A76        1.90371   0.00000   0.00000   0.00000   0.00000   1.90371
   A77        2.16957   0.00000   0.00000   0.00000   0.00000   2.16957
   A78        2.20982   0.00000   0.00000   0.00000   0.00000   2.20982
   A79        1.87199   0.00000   0.00000   0.00000   0.00000   1.87199
   A80        2.22517   0.00000  -0.00001  -0.00001  -0.00001   2.22516
   A81        2.18586   0.00000   0.00001   0.00001   0.00001   2.18587
   A82        1.98170   0.00000   0.00000   0.00000   0.00000   1.98170
   A83        2.14054   0.00000   0.00000   0.00000   0.00000   2.14054
   A84        2.14038   0.00000   0.00000   0.00000   0.00000   2.14038
   A85        2.74026   0.00000   0.00000   0.00000   0.00000   2.74026
   A86        1.66765   0.00000   0.00000   0.00000   0.00000   1.66765
   A87        1.52361   0.00000   0.00000   0.00000   0.00000   1.52361
   A88        1.64887   0.00000   0.00000   0.00000   0.00000   1.64887
   A89        1.52369   0.00000   0.00001   0.00000   0.00001   1.52370
   A90        2.92644   0.00000   0.00000   0.00000   0.00000   2.92643
    D1       -3.13729   0.00000   0.00000   0.00000   0.00000  -3.13729
    D2        1.01716   0.00000   0.00000   0.00000   0.00000   1.01716
    D3       -1.01381   0.00000   0.00000   0.00000   0.00000  -1.01381
    D4        1.07172   0.00000   0.00000   0.00000   0.00000   1.07172
    D5       -1.05701   0.00000   0.00000   0.00000   0.00000  -1.05701
    D6       -3.08798   0.00000   0.00000   0.00000   0.00000  -3.08798
    D7       -1.05985   0.00000   0.00000   0.00000   0.00000  -1.05985
    D8        3.09460   0.00000   0.00000   0.00000   0.00000   3.09460
    D9        1.06363   0.00000   0.00000   0.00000   0.00000   1.06363
   D10       -0.06155   0.00000   0.00001  -0.00001   0.00000  -0.06154
   D11        3.06871   0.00000   0.00001  -0.00001   0.00000   3.06872
   D12        2.06586   0.00000   0.00001  -0.00001   0.00000   2.06586
   D13       -1.08707   0.00000   0.00001  -0.00001   0.00000  -1.08706
   D14       -2.18525   0.00000   0.00001  -0.00001   0.00000  -2.18525
   D15        0.94501   0.00000   0.00001  -0.00001   0.00000   0.94501
   D16        3.12654   0.00000   0.00000   0.00000   0.00000   3.12654
   D17        0.00423   0.00000   0.00000   0.00000   0.00000   0.00423
   D18       -0.00549   0.00000   0.00000   0.00000   0.00000  -0.00549
   D19       -3.12780   0.00000   0.00000   0.00000  -0.00001  -3.12780
   D20       -3.12466   0.00000   0.00000   0.00000   0.00000  -3.12466
   D21        0.02376   0.00000  -0.00001   0.00000  -0.00001   0.02375
   D22        0.00798   0.00000   0.00000   0.00000   0.00000   0.00798
   D23       -3.12678   0.00000  -0.00001   0.00000  -0.00001  -3.12679
   D24        0.00109   0.00000   0.00000   0.00000   0.00000   0.00109
   D25       -3.00029   0.00000  -0.00001   0.00000  -0.00001  -3.00030
   D26        3.12459   0.00000   0.00000   0.00000   0.00000   3.12459
   D27        0.12320   0.00000   0.00000   0.00000   0.00000   0.12320
   D28       -0.00767   0.00000   0.00000   0.00000   0.00000  -0.00767
   D29        3.13276   0.00000   0.00000   0.00000   0.00000   3.13276
   D30        3.12711   0.00000   0.00001   0.00000   0.00001   3.12711
   D31       -0.01565   0.00000   0.00001   0.00000   0.00001  -0.01564
   D32        0.00401   0.00000   0.00001   0.00000   0.00000   0.00401
   D33        2.94942   0.00000   0.00001   0.00000   0.00001   2.94943
   D34       -3.13638   0.00000   0.00000   0.00000   0.00000  -3.13638
   D35       -0.19097   0.00000   0.00000   0.00001   0.00001  -0.19096
   D36        0.27961   0.00000   0.00001   0.00000   0.00002   0.27963
   D37        2.29441   0.00000   0.00000   0.00001   0.00001   2.29441
   D38       -1.05710   0.00000  -0.00001   0.00001   0.00000  -1.05710
   D39       -2.65686   0.00000   0.00001   0.00000   0.00001  -2.65685
   D40       -0.64206   0.00000  -0.00001   0.00000   0.00000  -0.64207
   D41        2.28962   0.00000  -0.00001   0.00000  -0.00001   2.28960
   D42       -1.07240   0.00000   0.00000   0.00001   0.00000  -1.07239
   D43        1.05608   0.00000   0.00000   0.00001   0.00000   1.05609
   D44        3.08704   0.00000   0.00000   0.00001   0.00001   3.08705
   D45        3.13688   0.00000   0.00000   0.00001   0.00000   3.13688
   D46       -1.01783   0.00000   0.00000   0.00001   0.00000  -1.01782
   D47        1.01313   0.00000   0.00000   0.00001   0.00001   1.01314
   D48        1.05950   0.00000  -0.00001   0.00001   0.00000   1.05951
   D49       -3.09520   0.00000   0.00000   0.00001   0.00000  -3.09520
   D50       -1.06424   0.00000   0.00000   0.00001   0.00001  -1.06423
   D51        0.04974   0.00000  -0.00001   0.00001   0.00000   0.04975
   D52       -3.08116   0.00000   0.00000   0.00001   0.00001  -3.08114
   D53       -2.07716   0.00000  -0.00001   0.00001   0.00000  -2.07716
   D54        1.07513   0.00000   0.00000   0.00001   0.00001   1.07514
   D55        2.17324   0.00000  -0.00001   0.00001   0.00000   2.17324
   D56       -0.95766   0.00000   0.00000   0.00001   0.00001  -0.95765
   D57       -3.12721   0.00000   0.00001   0.00000   0.00001  -3.12720
   D58       -0.00223   0.00000   0.00001  -0.00001   0.00000  -0.00223
   D59        0.00537   0.00000   0.00000   0.00000   0.00000   0.00537
   D60        3.13035   0.00000   0.00000  -0.00001  -0.00001   3.13034
   D61        3.12572   0.00000  -0.00001   0.00000  -0.00001   3.12571
   D62       -0.02541   0.00000  -0.00001   0.00000  -0.00001  -0.02542
   D63       -0.00741   0.00000   0.00000   0.00000   0.00000  -0.00741
   D64        3.12465   0.00000   0.00000   0.00000  -0.00001   3.12464
   D65       -0.00146   0.00000   0.00000   0.00000  -0.00001  -0.00146
   D66        3.02529   0.00000   0.00001   0.00000   0.00001   3.02529
   D67       -3.12745   0.00000  -0.00001   0.00001   0.00000  -3.12745
   D68       -0.10071   0.00000   0.00001   0.00001   0.00002  -0.10069
   D69        0.00684   0.00000   0.00000   0.00000  -0.00001   0.00683
   D70       -3.13508   0.00000   0.00000   0.00000   0.00000  -3.13508
   D71       -3.12525   0.00000   0.00000   0.00000   0.00000  -3.12525
   D72        0.01602   0.00000   0.00001   0.00000   0.00001   0.01603
   D73       -0.00329   0.00000   0.00000   0.00000   0.00001  -0.00328
   D74       -2.98673   0.00000  -0.00002   0.00000  -0.00001  -2.98675
   D75        3.13864   0.00000   0.00000   0.00000   0.00000   3.13864
   D76        0.15519   0.00000  -0.00003   0.00000  -0.00002   0.15517
   D77       -0.24171   0.00000  -0.00003  -0.00001  -0.00004  -0.24175
   D78       -2.25995   0.00000  -0.00002  -0.00001  -0.00003  -2.25998
   D79        1.09499   0.00000  -0.00001  -0.00001  -0.00002   1.09496
   D80        2.73384   0.00000  -0.00001  -0.00001  -0.00002   2.73383
   D81        0.71560   0.00000   0.00001  -0.00001   0.00000   0.71560
   D82       -2.21265   0.00000   0.00001  -0.00001   0.00000  -2.21265
   D83       -1.05738   0.00000   0.00000   0.00000   0.00000  -1.05737
   D84        3.09664   0.00000   0.00000   0.00000   0.00000   3.09665
   D85        1.07240   0.00000   0.00000   0.00000   0.00000   1.07240
   D86        1.06787   0.00000   0.00000   0.00000   0.00000   1.06788
   D87       -1.06129   0.00000   0.00000   0.00000   0.00000  -1.06129
   D88       -3.08553   0.00000   0.00000   0.00000   0.00000  -3.08553
   D89       -3.13786   0.00000   0.00000   0.00000   0.00000  -3.13786
   D90        1.01616   0.00000   0.00000   0.00000   0.00000   1.01616
   D91       -1.00809   0.00000   0.00000   0.00000   0.00000  -1.00808
   D92       -0.09047   0.00000   0.00000  -0.00002  -0.00002  -0.09050
   D93        3.05502   0.00000  -0.00001  -0.00002  -0.00003   3.05500
   D94        2.04078   0.00000   0.00000  -0.00002  -0.00003   2.04076
   D95       -1.09691   0.00000  -0.00001  -0.00002  -0.00003  -1.09693
   D96       -2.22304   0.00000   0.00000  -0.00002  -0.00003  -2.22307
   D97        0.92245   0.00000  -0.00001  -0.00002  -0.00003   0.92242
   D98       -3.13640   0.00000   0.00000   0.00000   0.00000  -3.13640
   D99        0.00484   0.00000   0.00000   0.00000  -0.00001   0.00484
   D100       0.00178   0.00000   0.00000   0.00000   0.00000   0.00179
   D101      -3.14016   0.00000   0.00000   0.00000   0.00000  -3.14016
   D102       3.13657   0.00000   0.00000   0.00000   0.00000   3.13657
   D103      -0.01306   0.00000   0.00001   0.00000   0.00001  -0.01305
   D104      -0.00206   0.00000   0.00000   0.00000   0.00000  -0.00206
   D105       3.13150   0.00000   0.00000   0.00000   0.00000   3.13151
   D106      -0.00089   0.00000   0.00000   0.00000   0.00000  -0.00089
   D107      -3.12342   0.00000   0.00001   0.00000   0.00001  -3.12340
   D108       3.14102   0.00000   0.00000   0.00000   0.00000   3.14103
   D109       0.01850   0.00000   0.00002   0.00000   0.00002   0.01852
   D110       0.00158   0.00000   0.00000   0.00000   0.00000   0.00159
   D111       3.12989   0.00000   0.00001   0.00000   0.00001   3.12990
   D112      -3.13196   0.00000   0.00000   0.00000  -0.00001  -3.13197
   D113      -0.00366   0.00000   0.00000   0.00000   0.00000  -0.00366
   D114      -0.00043   0.00000   0.00000   0.00000   0.00000  -0.00043
   D115       3.12264   0.00000  -0.00002   0.00000  -0.00002   3.12263
   D116      -3.12834   0.00000  -0.00001   0.00000  -0.00001  -3.12835
   D117      -0.00528   0.00000  -0.00002   0.00000  -0.00002  -0.00530
   D118      -1.66087   0.00000   0.00000   0.00000   0.00001  -1.66086
   D119       1.11904   0.00000  -0.00001   0.00001   0.00000   1.11905
   D120       2.82703   0.00000   0.00001   0.00003   0.00004   2.82707
   D121       1.50302   0.00000   0.00002   0.00001   0.00002   1.50305
   D122      -2.00025   0.00000   0.00001   0.00001   0.00002  -2.00023
   D123      -0.29226   0.00000   0.00003   0.00003   0.00006  -0.29221
   D124      -0.32019   0.00000   0.00000  -0.00001  -0.00002  -0.32021
   D125      -3.07154   0.00000   0.00000  -0.00001  -0.00001  -3.07156
   D126       1.49026   0.00000  -0.00002  -0.00003  -0.00005   1.49021
   D127       3.05199   0.00000   0.00002   0.00001   0.00003   3.05202
   D128       0.30064   0.00000   0.00003   0.00001   0.00003   0.30068
   D129      -1.42074   0.00000   0.00001  -0.00002   0.00000  -1.42074
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000080     0.000060     NO 
 RMS     Displacement     0.000014     0.000040     YES
 Predicted change in Energy=-1.062837D-10
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.601433   -3.737601    2.305032
      3          6           0       -1.686904   -3.148332    1.265418
      4          6           0       -1.508743   -1.834107    0.877164
      5          7           0       -0.790935   -3.876990    0.467944
      6          6           0       -0.103995   -3.022324   -0.351186
      7          7           0       -0.520729   -1.763781   -0.129313
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990541    4.853670    1.771157
     10          6           0       -0.391805    3.853639    0.819828
     11          6           0       -0.683404    2.515135    0.637626
     12          7           0        0.638034    4.119318   -0.096457
     13          6           0        0.947668    2.977424   -0.785295
     14          7           0        0.155439    1.977443   -0.362056
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345306   -0.344861    1.029929
     17          6           0        4.044456   -0.374132    0.270901
     18          6           0        2.743775   -0.035447    0.617923
     19          7           0        3.958836   -0.807419   -1.060777
     20          6           0        2.662732   -0.731800   -1.485137
     21          7           0        1.897008   -0.262862   -0.480319
     22          1           0       -4.032089   -3.117111    3.822740
     23          1           0       -4.026912   -2.063954    2.405328
     24          1           0       -2.706482   -1.967630    3.605748
     25          1           0       -3.309095   -4.429377    1.826100
     26          1           0       -2.012305   -4.336625    3.013931
     27          1           0       -2.006127   -0.959960    1.262812
     28          1           0       -0.673781   -4.884962    0.489721
     29          1           0        0.650026   -3.332368   -1.055634
     30          1           0       -2.886046    3.794999    2.128704
     31          1           0       -2.453220    4.964910    3.378574
     32          1           0       -1.606438    3.414531    3.316788
     33          1           0       -1.452316    5.674534    1.204037
     34          1           0       -0.193628    5.305470    2.378818
     35          1           0       -1.415090    1.922844    1.161394
     36          1           0        1.080647    5.022195   -0.234809
     37          1           0        1.710039    2.911278   -1.544194
     38          1           0        4.887108    1.321440    2.385528
     39          1           0        4.533910   -0.286202    3.070717
     40          1           0        6.204144    0.272442    2.927417
     41          1           0        5.731167   -1.370838    1.120232
     42          1           0        6.089393    0.214986    0.444757
     43          1           0        2.378863    0.344142    1.557513
     44          1           0        4.742509   -1.121563   -1.623763
     45          1           0        2.331012   -0.998088   -2.476492
     46          8           0       -1.878814    0.361461   -1.107812
     47          1           0       -2.498832   -0.368712   -1.296631
     48          1           0       -2.212957    1.237203   -1.380790
     49         27           0       -0.000570    0.054789   -0.583629
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547201   0.000000
     3  C    2.531547   1.504792   0.000000
     4  C    3.002380   2.618409   1.381908   0.000000
     5  N    3.877675   2.583065   1.403448   2.203651   0.000000
     6  C    4.758620   3.715416   2.266030   2.212243   1.368692
     7  N    4.388023   3.761825   2.285218   1.412131   2.212551
     8  C    6.996091   7.975321   7.504136   6.334592   8.481487
     9  C    7.981799   8.757278   8.048151   6.767135   8.829645
    10  C    7.504489   8.044576   7.134664   5.796663   7.748920
    11  C    6.316548   6.749502   5.785845   4.433337   6.395281
    12  N    8.487672   8.831334   7.751050   6.403113   8.142570
    13  C    8.082122   8.199866   6.976481   5.652306   7.181667
    14  N    6.763462   6.882981   5.684758   4.339710   5.988231
    15  C    9.117457   8.799596   7.804884   7.229180   7.573568
    16  C    9.257187   8.734256   7.574093   7.015639   7.102480
    17  C    8.259787   7.721299   6.444667   5.773829   5.974099
    18  C    7.100697   6.717405   5.453459   4.624532   5.222464
    19  N    8.626726   7.934214   6.539528   5.891020   5.858291
    20  C    7.812848   7.149241   5.685465   4.919019   5.063059
    21  N    6.799064   6.329926   4.921175   3.988824   4.602844
    22  H    1.094308   2.176057   3.469980   4.085314   4.726219
    23  H    1.097239   2.200714   2.819735   2.954537   4.184746
    24  H    1.096912   2.199021   2.812604   2.982881   4.142558
    25  H    2.177226   1.099417   2.141715   3.298056   2.913906
    26  H    2.176454   1.099290   2.138977   3.328955   2.860953
    27  H    2.834821   3.025872   2.211534   1.077149   3.258462
    28  H    4.363244   2.885764   2.154996   3.186689   1.014991
    29  H    5.814848   4.693642   3.298847   3.262020   2.166627
    30  H    6.531412   7.540037   7.098807   5.928757   8.124471
    31  H    7.675739   8.769729   8.418869   7.305869   9.455906
    32  H    6.322545   7.291546   6.876465   5.788740   7.870657
    33  H    8.746593   9.545729   8.826198   7.515965   9.602649
    34  H    8.598005   9.358424   8.656576   7.413370   9.398180
    35  H    5.332592   5.895418   5.079521   3.768852   5.874395
    36  H    9.472570   9.835777   8.755999   7.412847   9.120974
    37  H    8.843271   8.809820   7.493465   6.224325   7.508939
    38  H    9.200488   9.037622   8.028147   7.289689   7.933535
    39  H    8.262902   7.963136   7.081625   6.612212   6.929802
    40  H   10.024398   9.695669   8.759713   8.254073   8.496937
    41  H    9.409899   8.742856   7.629439   7.258788   7.017413
    42  H   10.240580   9.726974   8.512120   7.881461   8.005231
    43  H    6.668750   6.482496   5.367789   4.507896   5.390059
    44  H    9.511074   8.729981   7.334338   6.770562   6.525843
    45  H    8.137263   7.395736   5.896532   5.166203   5.167624
    46  O    5.369078   5.382564   4.241191   2.982885   4.650909
    47  H    5.009822   4.932740   3.866473   2.802328   4.282366
    48  H    6.027389   6.203617   5.148987   3.876496   5.620937
    49  Co   5.669807   5.430568   4.064810   2.824258   4.146007
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344182   0.000000
     8  C    8.085185   6.782591   0.000000
     9  C    8.204973   6.900954   1.547332   0.000000
    10  C    6.980901   5.698500   2.529798   1.504517   0.000000
    11  C    5.654813   4.350147   2.996722   2.616863   1.381963
    12  N    7.184604   5.996221   3.877621   2.584475   1.403827
    13  C    6.106670   5.006548   4.757059   3.716504   2.266796
    14  N    5.006505   3.808954   4.382271   3.759860   2.283952
    15  C    6.861727   6.617054   8.270359   7.747082   6.852108
    16  C    6.226650   6.145530   8.840612   8.229040   7.112383
    17  C    4.960802   4.788758   7.999898   7.411604   6.152705
    18  C    4.239150   3.768618   6.729874   6.259275   4.999762
    19  N    4.681443   4.674264   8.681379   8.035179   6.647572
    20  C    3.766579   3.610771   8.006244   7.426124   5.972379
    21  N    3.411058   2.867301   6.757168   6.291739   4.886167
    22  H    5.732414   5.457094   7.672569   8.774585   8.417868
    23  H    4.889389   4.336799   6.584449   7.581243   7.123603
    24  H    4.852077   4.332407   6.276956   7.269134   6.856110
    25  H    4.122262   4.324815   8.773445   9.568368   8.839204
    26  H    4.085713   4.327159   8.550948   9.330059   8.632528
    27  H    3.236734   2.188732   5.364895   5.923523   5.096372
    28  H    2.121604   3.185656   9.458467   9.827684   8.749379
    29  H    1.077460   2.165457   8.845524   8.814388   7.499432
    30  H    7.769528   6.449295   1.097148   2.200355   2.817416
    31  H    9.122821   7.830394   1.094313   2.176142   3.468650
    32  H    7.559396   6.314213   1.096945   2.199870   2.811220
    33  H    8.937115   7.614079   2.177509   1.099399   2.141952
    34  H    8.764309   7.508130   2.176760   1.099294   2.139518
    35  H    5.334937   4.007120   2.826955   3.023540   2.211730
    36  H    8.132109   6.973163   4.365214   2.888273   2.155434
    37  H    6.318355   5.369766   5.814599   4.696549   3.300666
    38  H    7.160237   6.714739   7.516845   6.884829   6.060559
    39  H    6.380121   6.162207   7.977160   7.656807   6.816704
    40  H    7.835645   7.662488   9.143824   8.607444   7.795733
    41  H    6.240319   6.387641   9.701120   9.184202   8.054576
    42  H    7.033615   6.923784   9.339296   8.567507   7.442204
    43  H    4.597913   3.961862   5.984968   5.633327   4.531816
    44  H    5.359192   5.508856   9.653732   8.949679   7.555459
    45  H    3.813621   3.771997   8.548098   7.957280   6.466739
    46  O    3.895185   2.705274   5.415915   5.409014   4.257029
    47  H    3.697400   2.687330   6.093788   6.241757   5.171770
    48  H    4.863268   3.665479   5.051205   4.950546   3.873636
    49  Co   3.087612   1.945293   5.676603   5.436389   4.068664
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204195   0.000000
    13  C    2.213326   1.369049   0.000000
    14  N    1.411430   2.211576   1.344143   0.000000
    15  C    6.569528   6.496914   5.996794   6.035403   0.000000
    16  C    6.684222   6.584531   5.802744   5.853669   1.542572
    17  C    5.552928   5.650642   4.683863   4.588571   2.551513
    18  C    4.272167   4.712383   3.777884   3.422216   3.093104
    19  N    5.956033   6.019168   4.844384   4.765448   3.874608
    20  C    5.123020   5.437019   4.146030   3.858474   4.792453
    21  N    3.952922   4.575573   3.390237   2.840073   4.458975
    22  H    7.285660   9.462349   9.120051   7.810402   9.959191
    23  H    5.939013   8.139625   7.768013   6.440758   9.545723
    24  H    5.744369   7.870390   7.555636   6.284716   8.327874
    25  H    7.518841   9.610215   8.933091   7.605154   9.767483
    26  H    7.372884   9.391580   8.757332   7.480899   8.604978
    27  H    3.770509   5.885428   5.331289   3.992606   7.431302
    28  H    7.401582   9.118197   8.128461   6.964606   8.079158
    29  H    6.232051   7.513175   6.322591   5.377710   6.795513
    30  H    2.951779   4.180390   4.884382   4.331054   8.846927
    31  H    4.080005   4.727231   5.731836   5.451823   9.045566
    32  H    2.973014   4.145434   4.851970   4.324734   7.569393
    33  H    3.300583   2.911966   4.122108   4.325044   8.673570
    34  H    3.325297   2.868031   4.090717   4.325506   7.392053
    35  H    1.077268   3.259141   3.237957   2.188707   6.959612
    36  H    3.187219   1.015004   2.121746   3.184763   6.841965
    37  H    3.262796   2.168986   1.077735   2.164782   5.927084
    38  H    5.959083   5.660655   5.321240   5.510740   1.096971
    39  H    6.402170   6.679629   6.195257   6.006581   1.097012
    40  H    7.596784   7.411063   6.980810   7.093271   1.094343
    41  H    7.515345   7.586973   6.739457   6.670600   2.169830
    42  H    7.155323   6.727112   5.965016   6.242516   2.170603
    43  H    3.864826   4.474155   3.804109   3.360957   2.980733
    44  H    6.912307   6.829804   5.648499   5.677760   4.321448
    45  H    5.579173   5.892248   4.536351   4.249440   5.843320
    46  O    3.018919   4.634528   3.864748   2.702912   7.940337
    47  H    3.918380   5.605600   4.830781   3.663745   8.604163
    48  H    2.836662   4.252558   3.656848   2.682364   8.415967
    49  Co   2.830377   4.143133   3.079224   1.941657   6.040625
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506384   0.000000
    18  C    2.652065   1.388129   0.000000
    19  N    2.550943   1.403009   2.211413   0.000000
    20  C    3.697497   2.262909   2.216830   1.365901   0.000000
    21  N    3.765413   2.277772   1.405299   2.210114   1.347551
    22  H   10.169597   9.239593   8.104310   9.645635   8.870394
    23  H    9.627330   8.518114   7.290532   8.795733   7.852495
    24  H    8.608108   7.696467   6.508896   8.218820   7.501523
    25  H    9.602907   8.540397   7.576513   8.618321   7.765249
    26  H    8.602609   7.740150   6.845530   8.044442   7.422422
    27  H    7.380796   6.159273   4.881821   6.403367   5.422317
    28  H    7.558687   6.531250   5.934132   6.363296   5.681649
    29  H    5.943099   4.693934   4.249031   4.162165   3.316386
    30  H    9.279057   8.298490   6.974931   8.843497   8.021265
    31  H    9.722490   8.965645   7.722274   9.702684   9.070895
    32  H    8.227362   7.454126   6.173376   8.243798   7.646983
    33  H    9.081360   8.226275   7.110175   8.742177   8.075047
    34  H    8.026551   7.393412   6.344641   8.151146   7.716059
    35  H    7.131810   5.989634   4.628868   6.424286   5.538943
    36  H    6.970808   6.177398   5.391928   6.553670   6.097111
    37  H    5.517583   4.420180   3.798229   4.372584   3.766049
    38  H    2.196395   2.838428   3.091836   4.155809   4.913827
    39  H    2.196957   2.843636   3.046910   4.203762   4.945267
    40  H    2.172355   3.484163   4.171656   4.702467   5.746367
    41  H    1.099851   2.135365   3.310604   2.866251   4.075734
    42  H    1.099782   2.135194   3.359444   2.802002   4.045108
    43  H    3.090769   2.223845   1.077069   3.267697   3.239745
    44  H    2.829967   2.153064   3.193704   1.014783   2.120520
    45  H    4.669867   3.297480   3.266872   2.165736   1.078764
    46  O    7.566818   6.125934   4.950154   5.953708   4.686494
    47  H    8.181928   6.728432   5.591199   6.476848   5.177751
    48  H    8.089613   6.669310   5.493968   6.509525   5.259297
    49  Co   5.598364   4.156492   2.997215   4.080192   2.919694
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.862395   0.000000
    23  H    6.831085   1.765849   0.000000
    24  H    6.387042   1.767944   1.787126   0.000000
    25  H    7.055702   2.496264   2.538895   3.096851   0.000000
    26  H    6.639884   2.494176   3.097430   2.538556   1.761026
    27  H    4.331157   3.912934   2.570548   2.644852   3.748583
    28  H    5.377151   5.050995   4.782376   4.727825   2.989707
    29  H    3.362711   6.765136   5.954904   5.903993   5.018213
    30  H    6.793442   7.208359   5.975402   5.951621   8.240807
    31  H    7.819536   8.246767   7.268332   6.940883   9.560090
    32  H    6.341559   6.985851   6.058321   5.501022   8.163828
    33  H    7.021944   9.529210   8.243534   8.108256  10.291919
    34  H    6.599374   9.367954   8.306816   7.792161  10.236155
    35  H    4.294476   6.271570   4.925804   4.772667   6.661817
    36  H    5.353367  10.433219   9.125294   8.828922  10.623059
    37  H    3.352902   9.905427   8.559455   8.356513   9.509774
    38  H    4.434387  10.065703   9.535253   8.364779  10.028091
    39  H    4.423082   9.052950   8.768741   7.452297   8.956992
    40  H    5.518210  10.819942  10.507418   9.212889  10.668727
    41  H    4.300017  10.279795   9.866711   8.816341   9.569705
    42  H    4.319744  11.178463  10.553532   9.598077  10.574015
    43  H    2.180229   7.629668   6.895772   5.949814   7.430443
    44  H    3.184605  10.518564   9.696619   9.140628   9.363307
    45  H    2.171087   9.201067   8.086497   7.956758   7.880155
    46  O    3.878190   6.406825   4.779029   5.322344   5.797040
    47  H    4.472245   6.009371   4.348951   5.160715   5.186230
    48  H    4.466862   7.024672   5.340670   5.948115   6.602710
    49  Co   1.926753   6.762410   5.443746   5.381730   6.071316
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803725   0.000000
    28  H    2.909287   4.216451   0.000000
    29  H    4.965671   4.249549   2.559518   0.000000
    30  H    8.226200   4.912602   9.106158   8.569900   0.000000
    31  H    9.319116   6.307172  10.417862   9.906420   1.765844
    32  H    7.767681   4.849200   8.817241   8.350470   1.787092
    33  H   10.188847   6.657828  10.612225   9.521042   2.538354
    34  H    9.832647   6.617117  10.375169   9.333781   3.097289
    35  H    6.555113   2.944515   6.880909   6.066067   2.569896
    36  H   10.378254   6.896174  10.087354   8.405826   4.777746
    37  H    9.336190   6.056043   8.402427   6.351806   5.949382
    38  H    8.944858   7.347243   8.546169   7.173032   8.161274
    39  H    7.698186   6.818691   7.411489   6.433541   8.520524
    40  H    9.421307   8.467484   8.935716   7.727068   9.781509
    41  H    8.505489   7.749508   7.332800   5.865150  10.097487
    42  H    9.641334   8.221141   8.470656   6.664954   9.808704
    43  H    6.581268   4.584285   6.148361   4.830542   6.320913
    44  H    8.801837   7.341834   6.925763   4.686027   9.820817
    45  H    7.755963   5.726659   5.738901   3.208335   8.449805
    46  O    6.251288   2.717024   5.615085   4.476844   4.824804
    47  H    5.878945   2.672655   5.188293   4.330894   5.405492
    48  H    7.100802   3.443680   6.583979   5.402164   4.394533
    49  Co   6.022793   2.908835   5.099650   3.481221   5.447192
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767635   0.000000
    33  H    2.496795   3.097593   0.000000
    34  H    2.494243   2.539975   1.760856   0.000000
    35  H    3.904839   2.628206   3.752117   3.796873   0.000000
    36  H    5.054506   4.734855   2.985251   2.921484   4.217115
    37  H    6.766371   5.906050   5.018849   4.974548   4.250134
    38  H    8.254782   6.885813   7.780338   6.456502   6.448092
    39  H    8.745795   7.173551   8.651576   7.354939   6.626914
    40  H    9.857624   8.427901   9.527540   8.158665   7.993459
    41  H   10.593677   9.031338  10.062143   9.014451   7.868864
    42  H   10.205159   8.815410   9.341335   8.314443   7.729657
    43  H    6.929415   5.329631   6.573885   5.648631   4.128352
    44  H   10.669913   9.235493   9.620772   9.038410   7.412256
    45  H    9.629538   8.278696   8.507864   8.347615   5.983255
    46  O    6.453630   5.382612   5.809930   6.280101   2.793251
    47  H    7.092753   6.032655   6.623395   7.142775   3.530951
    48  H    6.050213   5.213048   5.191321   5.896028   2.751254
    49  Co   6.769331   5.392582   6.073290   6.031834   2.921576
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562536   0.000000
    38  H    5.920381   5.297554   0.000000
    39  H    7.143571   6.284547   1.782903   0.000000
    40  H    7.668771   6.867004   1.768791   1.767004   0.000000
    41  H    8.020869   6.450206   3.092211   2.532638   2.487970
    42  H    6.975571   5.514041   2.536990   3.092957   2.485975
    43  H    5.175129   4.081434   2.816383   2.707646   4.063810
    44  H    7.285890   5.046386   4.697190   4.772786   4.979244
    45  H    6.544643   4.066685   5.962640   6.010912   6.768872
    46  O    5.589542   4.424009   7.674809   7.681315   9.034667
    47  H    6.557591   5.341742   8.424193   8.278888   9.695125
    48  H    5.146578   4.268387   8.037610   8.225381   9.504683
    49  Co   5.095667   3.465314   5.857448   5.833698   7.132552
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760520   0.000000
    43  H    3.790819   3.875943   0.000000
    44  H    2.927301   2.806998   4.225592   0.000000
    45  H    4.963508   4.912298   4.251713   2.560803   0.000000
    46  O    8.116455   8.119374   5.023153   6.804960   4.630798
    47  H    8.635876   8.782410   5.696157   7.287717   5.011544
    48  H    8.727319   8.561925   5.524128   7.348559   5.181191
    49  Co   6.147224   6.178259   3.214019   4.996247   3.182413
                   46         47         48         49
    46  O    0.000000
    47  H    0.976334   0.000000
    48  H    0.976264   1.633330   0.000000
    49  Co   1.973985   2.632306   2.632152   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.619409    1.949354    1.915061
      2          6           0       -5.020719    0.577667    1.322390
      3          6           0       -3.932406   -0.007856    0.463825
      4          6           0       -2.708526    0.517352    0.095120
      5          7           0       -3.969654   -1.274460   -0.139496
      6          6           0       -2.806921   -1.490452   -0.828492
      7          7           0       -2.013166   -0.412275   -0.708857
      8          6           0        1.839297    4.628778    1.689027
      9          6           0        3.041510    3.977973    0.964203
     10          6           0        2.629549    2.776170    0.158268
     11          6           0        1.375492    2.235776   -0.054179
     12          7           0        3.501683    1.936473   -0.552382
     13          6           0        2.788607    0.933688   -1.152579
     14          7           0        1.483746    1.088997   -0.869845
     15          6           0        2.612756   -3.522076    2.857008
     16          6           0        2.289581   -4.198521    1.508857
     17          6           0        1.618270   -3.282093    0.519568
     18          6           0        1.150493   -1.978335    0.610690
     19          7           0        1.334215   -3.673554   -0.797438
     20          6           0        0.721732   -2.647345   -1.458833
     21          7           0        0.596275   -1.597567   -0.623298
     22          1           0       -5.434077    2.337092    2.534324
     23          1           0       -4.427385    2.687821    1.126565
     24          1           0       -3.730271    1.865543    2.551947
     25          1           0       -5.940378    0.687905    0.730113
     26          1           0       -5.258096   -0.119220    2.138747
     27          1           0       -2.293088    1.473378    0.366551
     28          1           0       -4.743089   -1.929042   -0.080096
     29          1           0       -2.583758   -2.392560   -1.373764
     30          1           0        1.086042    4.986718    0.976131
     31          1           0        2.179893    5.493797    2.266311
     32          1           0        1.366354    3.929330    2.389303
     33          1           0        3.520015    4.718531    0.307480
     34          1           0        3.799480    3.682333    1.703476
     35          1           0        0.432877    2.586079    0.332177
     36          1           0        4.507143    2.058064   -0.619460
     37          1           0        3.223664    0.152039   -1.753631
     38          1           0        3.294393   -2.672383    2.727631
     39          1           0        1.703390   -3.170284    3.359730
     40          1           0        3.100301   -4.239867    3.523838
     41          1           0        1.642983   -5.070355    1.686310
     42          1           0        3.217768   -4.587127    1.065042
     43          1           0        1.177803   -1.315067    1.458868
     44          1           0        1.557308   -4.578786   -1.198150
     45          1           0        0.409264   -2.689460   -2.490493
     46          8           0       -0.908921    1.717787   -1.958652
     47          1           0       -1.838812    1.783055   -2.248945
     48          1           0       -0.341624    2.433616   -2.303406
     49         27           0       -0.176454    0.105659   -1.086214
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020433      0.1784728      0.1198175
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       90 beta electrons
       nuclear repulsion energy      2197.2267110669 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Co_Minus_Glu_alt_scf.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000001    0.000000   -0.000004 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 LinEq1:  Iter=  0 NonCon=     1 RMS=1.98D-07 Max=4.09D-06 NDo=     1
 AX will form     1 AO Fock derivatives at one time.
 LinEq1:  Iter=  1 NonCon=     1 RMS=2.01D-08 Max=9.77D-07 NDo=     1
 LinEq1:  Iter=  2 NonCon=     1 RMS=2.57D-08 Max=1.64D-06 NDo=     1
 LinEq1:  Iter=  3 NonCon=     1 RMS=2.13D-08 Max=1.12D-06 NDo=     1
 LinEq1:  Iter=  4 NonCon=     1 RMS=2.11D-08 Max=1.42D-06 NDo=     1
 LinEq1:  Iter=  5 NonCon=     1 RMS=1.35D-08 Max=1.31D-06 NDo=     1
 LinEq1:  Iter=  6 NonCon=     1 RMS=1.29D-08 Max=8.20D-07 NDo=     1
 LinEq1:  Iter=  7 NonCon=     1 RMS=1.13D-08 Max=4.19D-07 NDo=     1
 LinEq1:  Iter=  8 NonCon=     1 RMS=9.12D-09 Max=4.67D-07 NDo=     1
 LinEq1:  Iter=  9 NonCon=     1 RMS=5.89D-09 Max=4.36D-07 NDo=     1
 LinEq1:  Iter= 10 NonCon=     1 RMS=5.12D-09 Max=3.59D-07 NDo=     1
 LinEq1:  Iter= 11 NonCon=     1 RMS=3.95D-09 Max=2.42D-07 NDo=     1
 LinEq1:  Iter= 12 NonCon=     1 RMS=3.69D-09 Max=2.25D-07 NDo=     1
 LinEq1:  Iter= 13 NonCon=     1 RMS=3.53D-09 Max=2.33D-07 NDo=     1
 LinEq1:  Iter= 14 NonCon=     1 RMS=1.27D-09 Max=2.91D-08 NDo=     1
 LinEq1:  Iter= 15 NonCon=     1 RMS=8.15D-10 Max=3.64D-08 NDo=     1
 LinEq1:  Iter= 16 NonCon=     1 RMS=6.46D-10 Max=4.14D-08 NDo=     1
 LinEq1:  Iter= 17 NonCon=     1 RMS=5.30D-10 Max=3.08D-08 NDo=     1
 LinEq1:  Iter= 18 NonCon=     1 RMS=3.93D-10 Max=1.45D-08 NDo=     1
 LinEq1:  Iter= 19 NonCon=     1 RMS=3.18D-10 Max=1.48D-08 NDo=     1
 LinEq1:  Iter= 20 NonCon=     1 RMS=1.87D-10 Max=1.20D-08 NDo=     1
 LinEq1:  Iter= 21 NonCon=     1 RMS=1.63D-10 Max=6.52D-09 NDo=     1
 LinEq1:  Iter= 22 NonCon=     1 RMS=9.19D-11 Max=3.06D-09 NDo=     1
 LinEq1:  Iter= 23 NonCon=     0 RMS=4.56D-11 Max=1.33D-09 NDo=     1
 Linear equations converged to 2.698D-10 2.698D-09 after    23 iterations.
 SCF Done:  E(UB3LYP) =  -1135.54405933     a.u. after    2 cycles
            Convg  =    0.7296D-08                    25 Fock formations.
              S**2 =  0.7569                  -V/T =  2.0595
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7569 S= 0.5034
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7569,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13254 LenP2D=   52350.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000215    0.000000589    0.000000179
      3        6           0.000000284   -0.000000835   -0.000000212
      4        6           0.000000472    0.000000584   -0.000000258
      5        7          -0.000000195    0.000000000    0.000000420
      6        6           0.000000153    0.000000157   -0.000000283
      7        7          -0.000000605    0.000000146   -0.000000062
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000210   -0.000000068    0.000000228
     10        6           0.000000220   -0.000000265    0.000000112
     11        6          -0.000000774    0.000000544   -0.000000332
     12        7           0.000000035   -0.000000322   -0.000000042
     13        6           0.000000110    0.000000204   -0.000000209
     14        7           0.000000110   -0.000000159    0.000000212
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000086    0.000000131    0.000000063
     17        6          -0.000000188    0.000000029   -0.000000007
     18        6           0.000000067    0.000000216    0.000000643
     19        7          -0.000000148   -0.000000116   -0.000000090
     20        6           0.000000574    0.000000039    0.000000447
     21        7          -0.000000509   -0.000001014   -0.000001400
     22        1          -0.000000065   -0.000000010   -0.000000002
     23        1          -0.000000028   -0.000000001    0.000000050
     24        1          -0.000000090   -0.000000004   -0.000000028
     25        1           0.000000010   -0.000000073    0.000000082
     26        1          -0.000000038   -0.000000041   -0.000000036
     27        1          -0.000000152   -0.000000010   -0.000000042
     28        1           0.000000055   -0.000000050   -0.000000152
     29        1           0.000000036   -0.000000057    0.000000110
     30        1          -0.000000102   -0.000000026   -0.000000031
     31        1          -0.000000051   -0.000000023    0.000000018
     32        1           0.000000014   -0.000000070    0.000000059
     33        1          -0.000000086    0.000000072   -0.000000126
     34        1           0.000000050    0.000000096   -0.000000044
     35        1           0.000000309   -0.000000064    0.000000356
     36        1          -0.000000002   -0.000000030   -0.000000031
     37        1           0.000000069   -0.000000054    0.000000013
     38        1          -0.000000027    0.000000034    0.000000046
     39        1           0.000000032   -0.000000012    0.000000017
     40        1           0.000000002   -0.000000021    0.000000010
     41        1          -0.000000018   -0.000000062    0.000000017
     42        1          -0.000000038   -0.000000070   -0.000000007
     43        1          -0.000000046   -0.000000009    0.000000002
     44        1           0.000000011    0.000000103   -0.000000042
     45        1          -0.000000051    0.000000024    0.000000006
     46        8          -0.000000306    0.000000494    0.000000674
     47        1           0.000000093   -0.000000508   -0.000000096
     48        1           0.000000048   -0.000000132   -0.000000184
     49       27           0.000000639    0.000000711    0.000000264
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000001400 RMS     0.000000274

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000000812 RMS     0.000000137
 Search for a local minimum.
 Step number  61 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   44   45   46   47   48
                                                     49   50   51   52   53
                                                     54   55   56   57   58
                                                     59   60   61
 DE= -2.60D-09 DEPred=-1.06D-10 R= 2.44D+01
 Trust test= 2.44D+01 RLast= 1.57D-04 DXMaxT set to 5.00D-02
 ITU=  0  0  0 -1 -1 -1 -1  0  0  0  1  1  1  1  1  1  1  1  0 -1
 ITU= -1  0  0  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0 -1  1  0  0 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00098   0.00170   0.00175   0.00230   0.00241
     Eigenvalues ---    0.00253   0.00272   0.00364   0.00437   0.00724
     Eigenvalues ---    0.00789   0.00978   0.01366   0.01431   0.01482
     Eigenvalues ---    0.01500   0.01815   0.01848   0.01870   0.01921
     Eigenvalues ---    0.01938   0.02079   0.02097   0.02173   0.02234
     Eigenvalues ---    0.02251   0.03250   0.03484   0.03930   0.03987
     Eigenvalues ---    0.04142   0.04397   0.04498   0.04572   0.04754
     Eigenvalues ---    0.05019   0.05190   0.05310   0.05338   0.05340
     Eigenvalues ---    0.05419   0.05430   0.05540   0.05579   0.05633
     Eigenvalues ---    0.05668   0.05966   0.07517   0.09336   0.09395
     Eigenvalues ---    0.09564   0.09719   0.10933   0.11909   0.11935
     Eigenvalues ---    0.12714   0.13028   0.13262   0.13610   0.15755
     Eigenvalues ---    0.15951   0.15969   0.15980   0.15991   0.15997
     Eigenvalues ---    0.16002   0.16004   0.16007   0.16017   0.16029
     Eigenvalues ---    0.16047   0.16067   0.16091   0.16119   0.16150
     Eigenvalues ---    0.16289   0.16318   0.16484   0.17685   0.20452
     Eigenvalues ---    0.22081   0.22291   0.22814   0.23314   0.23362
     Eigenvalues ---    0.23574   0.23788   0.24152   0.24678   0.25329
     Eigenvalues ---    0.26024   0.27678   0.27948   0.28038   0.30702
     Eigenvalues ---    0.31809   0.32270   0.32451   0.33718   0.33753
     Eigenvalues ---    0.33783   0.33860   0.33958   0.34018   0.34028
     Eigenvalues ---    0.34049   0.34109   0.34188   0.34221   0.34258
     Eigenvalues ---    0.34327   0.34402   0.36034   0.36108   0.36199
     Eigenvalues ---    0.36339   0.36368   0.36431   0.38629   0.39515
     Eigenvalues ---    0.39909   0.42677   0.42890   0.43022   0.45306
     Eigenvalues ---    0.45428   0.45443   0.45581   0.45617   0.45883
     Eigenvalues ---    0.47484   0.49538   0.49754   0.50443   0.50983
     Eigenvalues ---    0.54463   0.54790   0.550551000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    61   60   59   58   57
 RFO step:  Lambda=-1.39131670D-11.
 DidBck=F Rises=F RFO-DIIS coefs:    1.51618   -0.50682   -0.10668    0.13092   -0.03359
 Iteration  1 RMS(Cart)=  0.00001071 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525   0.00000   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00427   0.00000   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86644   0.00000   0.00000   0.00000   0.00000  -3.86644
    Y8        7.95294   0.00000   0.00000   0.00000   0.00000   7.95294
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00000   0.00000   0.00000   0.00000   9.87690
   Y15        0.52824   0.00000   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92379   0.00000   0.00000   0.00000   0.00000   2.92379
    R2        2.06794   0.00000   0.00000   0.00000   0.00000   2.06794
    R3        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
    R4        2.07286   0.00000   0.00000   0.00000   0.00000   2.07286
    R5        2.84364   0.00000   0.00000   0.00000   0.00000   2.84364
    R6        2.07760   0.00000   0.00000   0.00000   0.00000   2.07760
    R7        2.07736   0.00000   0.00000   0.00000   0.00000   2.07736
    R8        2.61143   0.00000   0.00000   0.00000   0.00000   2.61143
    R9        2.65213   0.00000   0.00000   0.00000   0.00000   2.65213
   R10        2.66854   0.00000   0.00000   0.00000   0.00000   2.66854
   R11        2.03552   0.00000   0.00000   0.00000   0.00000   2.03552
   R12        2.58645   0.00000   0.00000   0.00000   0.00000   2.58645
   R13        1.91806   0.00000   0.00000   0.00000   0.00000   1.91806
   R14        2.54014   0.00000   0.00000   0.00000   0.00000   2.54014
   R15        2.03611   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.67607   0.00000   0.00000   0.00000   0.00000   3.67607
   R17        2.92403   0.00000   0.00000   0.00000   0.00000   2.92403
   R18        2.07331   0.00000   0.00000   0.00000   0.00000   2.07331
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
   R20        2.07293   0.00000   0.00000   0.00000   0.00000   2.07293
   R21        2.84313   0.00000   0.00000   0.00000   0.00000   2.84313
   R22        2.07756   0.00000   0.00000   0.00000   0.00000   2.07756
   R23        2.07736   0.00000   0.00000   0.00000   0.00000   2.07736
   R24        2.61153   0.00000   0.00000   0.00000   0.00000   2.61153
   R25        2.65285   0.00000   0.00000   0.00000   0.00000   2.65285
   R26        2.66722   0.00000   0.00000   0.00000   0.00000   2.66722
   R27        2.03574   0.00000   0.00000   0.00000   0.00000   2.03574
   R28        2.58713   0.00000   0.00000   0.00000   0.00000   2.58713
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54006   0.00000   0.00000   0.00000   0.00000   2.54006
   R31        2.03662   0.00000   0.00000   0.00000   0.00000   2.03662
   R32        3.66920   0.00000   0.00000   0.00000   0.00000   3.66920
   R33        2.91504   0.00000   0.00000   0.00000   0.00000   2.91504
   R34        2.07297   0.00000   0.00000   0.00000   0.00000   2.07297
   R35        2.07305   0.00000   0.00000   0.00000   0.00000   2.07305
   R36        2.06801   0.00000   0.00000   0.00000   0.00000   2.06801
   R37        2.84665   0.00000   0.00000   0.00000   0.00000   2.84665
   R38        2.07842   0.00000   0.00000   0.00000   0.00000   2.07842
   R39        2.07829   0.00000   0.00000   0.00000   0.00000   2.07829
   R40        2.62318   0.00000   0.00000   0.00000   0.00000   2.62318
   R41        2.65130   0.00000   0.00000   0.00000   0.00000   2.65130
   R42        2.65563   0.00000   0.00000   0.00000   0.00000   2.65563
   R43        2.03537   0.00000   0.00000   0.00000   0.00000   2.03537
   R44        2.58118   0.00000   0.00000   0.00000   0.00000   2.58118
   R45        1.91766   0.00000   0.00000   0.00000   0.00000   1.91766
   R46        2.54650   0.00000   0.00000   0.00000   0.00000   2.54650
   R47        2.03857   0.00000   0.00000   0.00000   0.00000   2.03857
   R48        3.64104   0.00000   0.00000   0.00000   0.00000   3.64104
   R49        1.84500   0.00000   0.00000   0.00000   0.00000   1.84500
   R50        1.84487   0.00000   0.00000   0.00000   0.00000   1.84487
   R51        3.73029   0.00000   0.00000   0.00000   0.00000   3.73029
    A1        1.91538   0.00000   0.00000   0.00000   0.00000   1.91538
    A2        1.94636   0.00000   0.00000   0.00000   0.00000   1.94636
    A3        1.94434   0.00000   0.00000   0.00000   0.00000   1.94435
    A4        1.87390   0.00000   0.00000   0.00000   0.00000   1.87390
    A5        1.87753   0.00000   0.00000   0.00000   0.00000   1.87753
    A6        1.90372   0.00000   0.00000   0.00000   0.00000   1.90372
    A7        1.95620   0.00000   0.00000   0.00000   0.00000   1.95620
    A8        1.91180   0.00000   0.00000   0.00000   0.00000   1.91180
    A9        1.91088   0.00000   0.00000   0.00000   0.00000   1.91088
   A10        1.91413   0.00000   0.00000   0.00000   0.00000   1.91413
   A11        1.91050   0.00000   0.00000   0.00000   0.00000   1.91050
   A12        1.85772   0.00000   0.00000   0.00000   0.00000   1.85772
   A13        2.27165   0.00000   0.00000   0.00000   0.00000   2.27165
   A14        2.18615   0.00000   0.00000   0.00000   0.00000   2.18615
   A15        1.82535   0.00000   0.00000   0.00000   0.00000   1.82535
   A16        1.91539   0.00000   0.00000   0.00000   0.00000   1.91539
   A17        2.22897   0.00000   0.00000   0.00000   0.00000   2.22896
   A18        2.13867   0.00000   0.00000   0.00000   0.00000   2.13867
   A19        1.91376   0.00000   0.00000   0.00000   0.00000   1.91376
   A20        2.18597   0.00000   0.00000   0.00000   0.00000   2.18597
   A21        2.18344   0.00000   0.00000   0.00000   0.00000   2.18344
   A22        1.90738   0.00000   0.00000   0.00000   0.00000   1.90739
   A23        2.16861   0.00000   0.00000   0.00000   0.00000   2.16861
   A24        2.20719   0.00000   0.00000   0.00000   0.00000   2.20719
   A25        1.86286   0.00000   0.00000   0.00000   0.00000   1.86286
   A26        1.98242   0.00000   0.00000   0.00000   0.00000   1.98242
   A27        2.42469   0.00000   0.00000   0.00000   0.00000   2.42469
   A28        1.94579   0.00000   0.00000   0.00000   0.00000   1.94579
   A29        1.91533   0.00000   0.00000   0.00000   0.00000   1.91533
   A30        1.94533   0.00000   0.00000   0.00000   0.00000   1.94533
   A31        1.87399   0.00000   0.00000   0.00000   0.00000   1.87399
   A32        1.90374   0.00000   0.00000   0.00000   0.00000   1.90374
   A33        1.87701   0.00000   0.00000   0.00000   0.00000   1.87701
   A34        1.95429   0.00000   0.00000   0.00000   0.00000   1.95429
   A35        1.91205   0.00000   0.00000   0.00000   0.00000   1.91205
   A36        1.91114   0.00000   0.00000   0.00000   0.00000   1.91114
   A37        1.91480   0.00000   0.00000   0.00000   0.00000   1.91480
   A38        1.91157   0.00000   0.00000   0.00000   0.00000   1.91157
   A39        1.85748   0.00000   0.00000   0.00000   0.00000   1.85748
   A40        2.26944   0.00000   0.00000   0.00000   0.00000   2.26944
   A41        2.18813   0.00000   0.00000   0.00000   0.00000   2.18813
   A42        1.82558   0.00000   0.00000   0.00000   0.00000   1.82558
   A43        1.91448   0.00000   0.00000   0.00000   0.00000   1.91448
   A44        2.22904   0.00000   0.00000   0.00000   0.00000   2.22904
   A45        2.13954   0.00000   0.00000   0.00000   0.00000   2.13954
   A46        1.91396   0.00000   0.00000   0.00000   0.00000   1.91397
   A47        2.18611   0.00000   0.00000   0.00000   0.00000   2.18611
   A48        2.18307   0.00000   0.00000   0.00000   0.00000   2.18307
   A49        1.90581   0.00000   0.00000   0.00000   0.00000   1.90581
   A50        2.17181   0.00000   0.00000   0.00000   0.00000   2.17181
   A51        2.20556   0.00000   0.00000   0.00000   0.00000   2.20556
   A52        1.86491   0.00000   0.00000   0.00000   0.00000   1.86491
   A53        1.99358   0.00000   0.00000   0.00000   0.00000   1.99358
   A54        2.41599   0.00000   0.00000   0.00000   0.00000   2.41599
   A55        1.94634   0.00000   0.00000   0.00000   0.00000   1.94634
   A56        1.94708   0.00000   0.00000   0.00000   0.00000   1.94708
   A57        1.91586   0.00000   0.00000   0.00000   0.00000   1.91586
   A58        1.89731   0.00000   0.00000   0.00000   0.00000   1.89731
   A59        1.87873   0.00000   0.00000   0.00000   0.00000   1.87873
   A60        1.87591   0.00000   0.00000   0.00000   0.00000   1.87591
   A61        1.98291   0.00000   0.00000   0.00000   0.00000   1.98291
   A62        1.90685   0.00000   0.00000   0.00000   0.00000   1.90685
   A63        1.90797   0.00000   0.00000   0.00000   0.00000   1.90797
   A64        1.90308   0.00000   0.00000   0.00000   0.00000   1.90308
   A65        1.90292   0.00000   0.00000   0.00000   0.00000   1.90292
   A66        1.85582   0.00000   0.00000   0.00000   0.00000   1.85582
   A67        2.31645   0.00000   0.00000   0.00000   0.00000   2.31645
   A68        2.13762   0.00000   0.00000   0.00000   0.00000   2.13762
   A69        1.82911   0.00000   0.00000   0.00000   0.00000   1.82911
   A70        1.90682   0.00000   0.00000   0.00000   0.00000   1.90682
   A71        2.24149   0.00000   0.00000   0.00000   0.00000   2.24149
   A72        2.13487   0.00000   0.00000   0.00000   0.00000   2.13487
   A73        1.91314   0.00000   0.00000   0.00000   0.00000   1.91314
   A74        2.18347   0.00000   0.00000   0.00000   0.00000   2.18347
   A75        2.18655   0.00000   0.00000   0.00000   0.00000   2.18655
   A76        1.90371   0.00000   0.00000   0.00000   0.00000   1.90371
   A77        2.16957   0.00000   0.00000   0.00000   0.00000   2.16957
   A78        2.20982   0.00000   0.00000   0.00000   0.00000   2.20982
   A79        1.87199   0.00000   0.00000   0.00000   0.00000   1.87199
   A80        2.22516   0.00000  -0.00001   0.00000  -0.00001   2.22515
   A81        2.18587   0.00000   0.00001   0.00000   0.00001   2.18588
   A82        1.98170   0.00000   0.00000   0.00000   0.00000   1.98170
   A83        2.14054   0.00000   0.00000   0.00000  -0.00001   2.14053
   A84        2.14038   0.00000   0.00000   0.00000   0.00000   2.14038
   A85        2.74026   0.00000   0.00000   0.00000   0.00000   2.74026
   A86        1.66765   0.00000   0.00000   0.00000   0.00000   1.66764
   A87        1.52361   0.00000   0.00000   0.00000   0.00000   1.52361
   A88        1.64887   0.00000   0.00000   0.00000   0.00000   1.64888
   A89        1.52370   0.00000   0.00000   0.00000   0.00000   1.52370
   A90        2.92643   0.00000   0.00000   0.00001   0.00000   2.92643
    D1       -3.13729   0.00000   0.00000   0.00000   0.00000  -3.13729
    D2        1.01716   0.00000   0.00000   0.00000   0.00000   1.01716
    D3       -1.01381   0.00000   0.00000   0.00000   0.00000  -1.01381
    D4        1.07172   0.00000   0.00000   0.00000   0.00000   1.07172
    D5       -1.05701   0.00000   0.00000   0.00000   0.00000  -1.05701
    D6       -3.08798   0.00000   0.00000   0.00000   0.00000  -3.08798
    D7       -1.05985   0.00000   0.00000   0.00000   0.00000  -1.05985
    D8        3.09460   0.00000   0.00000   0.00000   0.00000   3.09460
    D9        1.06363   0.00000   0.00000   0.00000   0.00000   1.06363
   D10       -0.06154   0.00000  -0.00001   0.00001   0.00001  -0.06153
   D11        3.06872   0.00000  -0.00001   0.00001   0.00001   3.06872
   D12        2.06586   0.00000  -0.00001   0.00002   0.00001   2.06587
   D13       -1.08706   0.00000  -0.00001   0.00002   0.00001  -1.08706
   D14       -2.18525   0.00000  -0.00001   0.00002   0.00001  -2.18524
   D15        0.94501   0.00000  -0.00001   0.00002   0.00001   0.94502
   D16        3.12654   0.00000   0.00000   0.00000   0.00000   3.12654
   D17        0.00423   0.00000   0.00000   0.00000   0.00000   0.00422
   D18       -0.00549   0.00000   0.00000   0.00000   0.00000  -0.00549
   D19       -3.12780   0.00000   0.00000   0.00000   0.00000  -3.12781
   D20       -3.12466   0.00000   0.00000   0.00000   0.00000  -3.12466
   D21        0.02375   0.00000   0.00000   0.00000   0.00000   0.02375
   D22        0.00798   0.00000   0.00000   0.00000   0.00000   0.00798
   D23       -3.12679   0.00000   0.00000   0.00000   0.00000  -3.12679
   D24        0.00109   0.00000   0.00000   0.00000   0.00000   0.00109
   D25       -3.00030   0.00000   0.00000   0.00000   0.00000  -3.00030
   D26        3.12459   0.00000   0.00000   0.00000   0.00000   3.12459
   D27        0.12320   0.00000   0.00001   0.00000   0.00001   0.12321
   D28       -0.00767   0.00000   0.00000   0.00000   0.00000  -0.00767
   D29        3.13276   0.00000   0.00000   0.00000   0.00000   3.13276
   D30        3.12711   0.00000   0.00000   0.00000   0.00000   3.12712
   D31       -0.01564   0.00000   0.00000   0.00000   0.00000  -0.01564
   D32        0.00401   0.00000   0.00000   0.00000   0.00000   0.00401
   D33        2.94943   0.00000   0.00000   0.00000   0.00000   2.94943
   D34       -3.13638   0.00000   0.00000   0.00000   0.00000  -3.13638
   D35       -0.19096   0.00000   0.00000   0.00000   0.00000  -0.19097
   D36        0.27963   0.00000   0.00000   0.00000   0.00000   0.27963
   D37        2.29441   0.00000   0.00000   0.00000   0.00001   2.29442
   D38       -1.05710   0.00000   0.00000   0.00001   0.00001  -1.05709
   D39       -2.65685   0.00000   0.00001   0.00000   0.00001  -2.65684
   D40       -0.64207   0.00000   0.00001   0.00000   0.00001  -0.64206
   D41        2.28960   0.00000   0.00000   0.00001   0.00001   2.28962
   D42       -1.07239   0.00000   0.00000   0.00000   0.00000  -1.07240
   D43        1.05609   0.00000   0.00000   0.00000   0.00000   1.05608
   D44        3.08705   0.00000   0.00000  -0.00001   0.00000   3.08705
   D45        3.13688   0.00000   0.00000   0.00000   0.00000   3.13688
   D46       -1.01782   0.00000   0.00000   0.00000   0.00000  -1.01783
   D47        1.01314   0.00000   0.00000  -0.00001   0.00000   1.01314
   D48        1.05951   0.00000   0.00000   0.00000   0.00000   1.05951
   D49       -3.09520   0.00000   0.00000   0.00000   0.00000  -3.09520
   D50       -1.06423   0.00000   0.00000  -0.00001   0.00000  -1.06424
   D51        0.04975   0.00000   0.00001   0.00001   0.00001   0.04976
   D52       -3.08114   0.00000   0.00001   0.00001   0.00001  -3.08113
   D53       -2.07716   0.00000   0.00001   0.00001   0.00001  -2.07714
   D54        1.07514   0.00000   0.00001   0.00001   0.00001   1.07516
   D55        2.17324   0.00000   0.00001   0.00001   0.00002   2.17326
   D56       -0.95765   0.00000   0.00001   0.00001   0.00001  -0.95763
   D57       -3.12720   0.00000   0.00000   0.00000   0.00000  -3.12720
   D58       -0.00223   0.00000  -0.00001  -0.00001  -0.00001  -0.00224
   D59        0.00537   0.00000   0.00000   0.00000   0.00000   0.00537
   D60        3.13034   0.00000  -0.00001   0.00000  -0.00001   3.13033
   D61        3.12571   0.00000   0.00000   0.00000   0.00000   3.12571
   D62       -0.02542   0.00000  -0.00001   0.00000   0.00000  -0.02542
   D63       -0.00741   0.00000   0.00000   0.00000   0.00000  -0.00741
   D64        3.12464   0.00000   0.00000   0.00000   0.00000   3.12464
   D65       -0.00146   0.00000   0.00000   0.00000   0.00000  -0.00147
   D66        3.02529   0.00000   0.00001   0.00000   0.00001   3.02530
   D67       -3.12745   0.00000   0.00001   0.00000   0.00001  -3.12744
   D68       -0.10069   0.00000   0.00002   0.00000   0.00002  -0.10067
   D69        0.00683   0.00000   0.00000   0.00000   0.00000   0.00683
   D70       -3.13508   0.00000   0.00000   0.00000   0.00000  -3.13508
   D71       -3.12525   0.00000   0.00000   0.00000   0.00000  -3.12524
   D72        0.01603   0.00000   0.00000   0.00000   0.00000   0.01603
   D73       -0.00328   0.00000   0.00000   0.00000   0.00000  -0.00328
   D74       -2.98675   0.00000  -0.00001   0.00000  -0.00001  -2.98676
   D75        3.13864   0.00000   0.00000   0.00000   0.00000   3.13864
   D76        0.15517   0.00000  -0.00001   0.00000  -0.00001   0.15516
   D77       -0.24175   0.00000  -0.00001   0.00000  -0.00001  -0.24176
   D78       -2.25998   0.00000  -0.00001   0.00000  -0.00001  -2.25999
   D79        1.09496   0.00000  -0.00001  -0.00001  -0.00002   1.09495
   D80        2.73383   0.00000   0.00000   0.00000   0.00000   2.73383
   D81        0.71560   0.00000   0.00000   0.00000   0.00000   0.71560
   D82       -2.21265   0.00000   0.00000  -0.00001   0.00000  -2.21265
   D83       -1.05737   0.00000   0.00000   0.00000   0.00000  -1.05737
   D84        3.09665   0.00000   0.00000   0.00000   0.00000   3.09665
   D85        1.07240   0.00000   0.00000   0.00000   0.00000   1.07241
   D86        1.06788   0.00000   0.00000   0.00000   0.00000   1.06788
   D87       -1.06129   0.00000   0.00000   0.00000   0.00000  -1.06129
   D88       -3.08553   0.00000   0.00000   0.00000   0.00000  -3.08553
   D89       -3.13786   0.00000   0.00000   0.00000   0.00000  -3.13786
   D90        1.01616   0.00000   0.00000   0.00000   0.00000   1.01616
   D91       -1.00808   0.00000   0.00000   0.00000   0.00000  -1.00808
   D92       -0.09050   0.00000  -0.00001   0.00000   0.00000  -0.09050
   D93        3.05500   0.00000  -0.00001   0.00000  -0.00001   3.05499
   D94        2.04076   0.00000  -0.00001   0.00000   0.00000   2.04075
   D95       -1.09693   0.00000  -0.00001   0.00000  -0.00001  -1.09694
   D96       -2.22307   0.00000  -0.00001   0.00000   0.00000  -2.22307
   D97        0.92242   0.00000  -0.00001   0.00000  -0.00001   0.92242
   D98       -3.13640   0.00000   0.00000   0.00000   0.00000  -3.13640
   D99        0.00484   0.00000   0.00000   0.00000   0.00000   0.00483
   D100       0.00179   0.00000   0.00000   0.00000   0.00000   0.00179
   D101      -3.14016   0.00000   0.00000   0.00000   0.00000  -3.14016
   D102       3.13657   0.00000   0.00000   0.00000   0.00000   3.13657
   D103      -0.01305   0.00000   0.00000   0.00000   0.00000  -0.01305
   D104      -0.00206   0.00000   0.00000   0.00000   0.00000  -0.00206
   D105       3.13151   0.00000   0.00000   0.00000   0.00000   3.13150
   D106      -0.00089   0.00000   0.00000   0.00000   0.00000  -0.00089
   D107      -3.12340   0.00000   0.00001   0.00000   0.00001  -3.12339
   D108       3.14103   0.00000   0.00000   0.00000   0.00000   3.14103
   D109       0.01852   0.00000   0.00001   0.00000   0.00001   0.01853
   D110       0.00159   0.00000   0.00000   0.00000   0.00000   0.00159
   D111       3.12990   0.00000   0.00000   0.00000   0.00000   3.12990
   D112      -3.13197   0.00000   0.00000   0.00000   0.00000  -3.13196
   D113      -0.00366   0.00000   0.00000   0.00000   0.00000  -0.00365
   D114      -0.00043   0.00000   0.00000   0.00000   0.00000  -0.00043
   D115       3.12263   0.00000  -0.00001   0.00000  -0.00001   3.12262
   D116      -3.12835   0.00000   0.00000   0.00000   0.00000  -3.12835
   D117      -0.00530   0.00000  -0.00001   0.00000  -0.00001  -0.00531
   D118      -1.66086   0.00000  -0.00001   0.00001   0.00000  -1.66086
   D119       1.11905   0.00000   0.00000   0.00000   0.00000   1.11905
   D120       2.82707   0.00000   0.00001   0.00001   0.00002   2.82709
   D121       1.50305   0.00000   0.00000   0.00001   0.00001   1.50306
   D122      -2.00023   0.00000   0.00000   0.00001   0.00001  -2.00022
   D123      -0.29221   0.00000   0.00001   0.00001   0.00003  -0.29218
   D124      -0.32021   0.00000   0.00000  -0.00001  -0.00001  -0.32022
   D125      -3.07156   0.00000   0.00000  -0.00001  -0.00001  -3.07157
   D126       1.49021   0.00000  -0.00001  -0.00002  -0.00003   1.49018
   D127       3.05202   0.00000   0.00001   0.00001   0.00002   3.05204
   D128       0.30068   0.00000   0.00001   0.00001   0.00002   0.30070
   D129      -1.42074   0.00000   0.00000   0.00000   0.00000  -1.42074
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000015     YES
 RMS     Force            0.000000     0.000010     YES
 Maximum Displacement     0.000045     0.000060     YES
 RMS     Displacement     0.000011     0.000040     YES
 Predicted change in Energy=-3.539778D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.6481         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.0759         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -2.046          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 4.2085         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.7006         -DE/DX =    0.0                 !
 ! X15   R(15,-1)                5.2266         -DE/DX =    0.0                 !
 ! Y15   R(15,-2)                0.2795         -DE/DX =    0.0                 !
 ! Z15   R(15,-3)                2.4355         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5472         -DE/DX =    0.0                 !
 ! R2    R(1,22)                 1.0943         -DE/DX =    0.0                 !
 ! R3    R(1,23)                 1.0972         -DE/DX =    0.0                 !
 ! R4    R(1,24)                 1.0969         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5048         -DE/DX =    0.0                 !
 ! R6    R(2,25)                 1.0994         -DE/DX =    0.0                 !
 ! R7    R(2,26)                 1.0993         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3819         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4034         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4121         -DE/DX =    0.0                 !
 ! R11   R(4,27)                 1.0771         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3687         -DE/DX =    0.0                 !
 ! R13   R(5,28)                 1.015          -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3442         -DE/DX =    0.0                 !
 ! R15   R(6,29)                 1.0775         -DE/DX =    0.0                 !
 ! R16   R(7,49)                 1.9453         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5473         -DE/DX =    0.0                 !
 ! R18   R(8,30)                 1.0971         -DE/DX =    0.0                 !
 ! R19   R(8,31)                 1.0943         -DE/DX =    0.0                 !
 ! R20   R(8,32)                 1.0969         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5045         -DE/DX =    0.0                 !
 ! R22   R(9,33)                 1.0994         -DE/DX =    0.0                 !
 ! R23   R(9,34)                 1.0993         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.382          -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4038         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.4114         -DE/DX =    0.0                 !
 ! R27   R(11,35)                1.0773         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.369          -DE/DX =    0.0                 !
 ! R29   R(12,36)                1.015          -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.3441         -DE/DX =    0.0                 !
 ! R31   R(13,37)                1.0777         -DE/DX =    0.0                 !
 ! R32   R(14,49)                1.9417         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.5426         -DE/DX =    0.0                 !
 ! R34   R(15,38)                1.097          -DE/DX =    0.0                 !
 ! R35   R(15,39)                1.097          -DE/DX =    0.0                 !
 ! R36   R(15,40)                1.0943         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.5064         -DE/DX =    0.0                 !
 ! R38   R(16,41)                1.0999         -DE/DX =    0.0                 !
 ! R39   R(16,42)                1.0998         -DE/DX =    0.0                 !
 ! R40   R(17,18)                1.3881         -DE/DX =    0.0                 !
 ! R41   R(17,19)                1.403          -DE/DX =    0.0                 !
 ! R42   R(18,21)                1.4053         -DE/DX =    0.0                 !
 ! R43   R(18,43)                1.0771         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3659         -DE/DX =    0.0                 !
 ! R45   R(19,44)                1.0148         -DE/DX =    0.0                 !
 ! R46   R(20,21)                1.3476         -DE/DX =    0.0                 !
 ! R47   R(20,45)                1.0788         -DE/DX =    0.0                 !
 ! R48   R(21,49)                1.9268         -DE/DX =    0.0                 !
 ! R49   R(46,47)                0.9763         -DE/DX =    0.0                 !
 ! R50   R(46,48)                0.9763         -DE/DX =    0.0                 !
 ! R51   R(46,49)                1.974          -DE/DX =    0.0                 !
 ! A1    A(2,1,22)             109.7431         -DE/DX =    0.0                 !
 ! A2    A(2,1,23)             111.5181         -DE/DX =    0.0                 !
 ! A3    A(2,1,24)             111.4027         -DE/DX =    0.0                 !
 ! A4    A(22,1,23)            107.3663         -DE/DX =    0.0                 !
 ! A5    A(22,1,24)            107.5748         -DE/DX =    0.0                 !
 ! A6    A(23,1,24)            109.0751         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.0819         -DE/DX =    0.0                 !
 ! A8    A(1,2,25)             109.5383         -DE/DX =    0.0                 !
 ! A9    A(1,2,26)             109.4855         -DE/DX =    0.0                 !
 ! A10   A(3,2,25)             109.6716         -DE/DX =    0.0                 !
 ! A11   A(3,2,26)             109.4636         -DE/DX =    0.0                 !
 ! A12   A(25,2,26)            106.4393         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              130.156          -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              125.2569         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.5847         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.7437         -DE/DX =    0.0                 !
 ! A17   A(3,4,27)             127.7103         -DE/DX =    0.0                 !
 ! A18   A(7,4,27)             122.5366         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.6503         -DE/DX =    0.0                 !
 ! A20   A(3,5,28)             125.2466         -DE/DX =    0.0                 !
 ! A21   A(6,5,28)             125.1019         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.2851         -DE/DX =    0.0                 !
 ! A23   A(5,6,29)             124.252          -DE/DX =    0.0                 !
 ! A24   A(7,6,29)             126.4629         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.7342         -DE/DX =    0.0                 !
 ! A26   A(4,7,49)             113.5844         -DE/DX =    0.0                 !
 ! A27   A(6,7,49)             138.9247         -DE/DX =    0.0                 !
 ! A28   A(9,8,30)             111.4857         -DE/DX =    0.0                 !
 ! A29   A(9,8,31)             109.7405         -DE/DX =    0.0                 !
 ! A30   A(9,8,32)             111.4592         -DE/DX =    0.0                 !
 ! A31   A(30,8,31)            107.3719         -DE/DX =    0.0                 !
 ! A32   A(30,8,32)            109.0762         -DE/DX =    0.0                 !
 ! A33   A(31,8,32)            107.5447         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             111.9723         -DE/DX =    0.0                 !
 ! A35   A(8,9,33)             109.5524         -DE/DX =    0.0                 !
 ! A36   A(8,9,34)             109.5002         -DE/DX =    0.0                 !
 ! A37   A(10,9,33)            109.7102         -DE/DX =    0.0                 !
 ! A38   A(10,9,34)            109.5247         -DE/DX =    0.0                 !
 ! A39   A(33,9,34)            106.4256         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            130.0293         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            125.3705         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.5981         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           109.6914         -DE/DX =    0.0                 !
 ! A44   A(10,11,35)           127.7148         -DE/DX =    0.0                 !
 ! A45   A(14,11,35)           122.5869         -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.6621         -DE/DX =    0.0                 !
 ! A47   A(10,12,36)           125.2547         -DE/DX =    0.0                 !
 ! A48   A(13,12,36)           125.0807         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           109.195          -DE/DX =    0.0                 !
 ! A50   A(12,13,37)           124.4355         -DE/DX =    0.0                 !
 ! A51   A(14,13,37)           126.3695         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           106.8517         -DE/DX =    0.0                 !
 ! A53   A(11,14,49)           114.2237         -DE/DX =    0.0                 !
 ! A54   A(13,14,49)           138.4258         -DE/DX =    0.0                 !
 ! A55   A(16,15,38)           111.5168         -DE/DX =    0.0                 !
 ! A56   A(16,15,39)           111.5593         -DE/DX =    0.0                 !
 ! A57   A(16,15,40)           109.7704         -DE/DX =    0.0                 !
 ! A58   A(38,15,39)           108.7081         -DE/DX =    0.0                 !
 ! A59   A(38,15,40)           107.6431         -DE/DX =    0.0                 !
 ! A60   A(39,15,40)           107.482          -DE/DX =    0.0                 !
 ! A61   A(15,16,17)           113.6123         -DE/DX =    0.0                 !
 ! A62   A(15,16,41)           109.2545         -DE/DX =    0.0                 !
 ! A63   A(15,16,42)           109.3186         -DE/DX =    0.0                 !
 ! A64   A(17,16,41)           109.0387         -DE/DX =    0.0                 !
 ! A65   A(17,16,42)           109.0294         -DE/DX =    0.0                 !
 ! A66   A(41,16,42)           106.3309         -DE/DX =    0.0                 !
 ! A67   A(16,17,18)           132.7227         -DE/DX =    0.0                 !
 ! A68   A(16,17,19)           122.4767         -DE/DX =    0.0                 !
 ! A69   A(18,17,19)           104.8003         -DE/DX =    0.0                 !
 ! A70   A(17,18,21)           109.253          -DE/DX =    0.0                 !
 ! A71   A(17,18,43)           128.4278         -DE/DX =    0.0                 !
 ! A72   A(21,18,43)           122.3192         -DE/DX =    0.0                 !
 ! A73   A(17,19,20)           109.6149         -DE/DX =    0.0                 !
 ! A74   A(17,19,44)           125.1034         -DE/DX =    0.0                 !
 ! A75   A(20,19,44)           125.28           -DE/DX =    0.0                 !
 ! A76   A(19,20,21)           109.0746         -DE/DX =    0.0                 !
 ! A77   A(19,20,45)           124.3071         -DE/DX =    0.0                 !
 ! A78   A(21,20,45)           126.6134         -DE/DX =    0.0                 !
 ! A79   A(18,21,20)           107.2571         -DE/DX =    0.0                 !
 ! A80   A(18,21,49)           127.4921         -DE/DX =    0.0                 !
 ! A81   A(20,21,49)           125.2411         -DE/DX =    0.0                 !
 ! A82   A(47,46,48)           113.5428         -DE/DX =    0.0                 !
 ! A83   A(47,46,49)           122.6438         -DE/DX =    0.0                 !
 ! A84   A(48,46,49)           122.6345         -DE/DX =    0.0                 !
 ! A85   A(7,49,14)            157.0052         -DE/DX =    0.0                 !
 ! A86   A(7,49,21)             95.5491         -DE/DX =    0.0                 !
 ! A87   A(7,49,46)             87.2963         -DE/DX =    0.0                 !
 ! A88   A(14,49,21)            94.4736         -DE/DX =    0.0                 !
 ! A89   A(14,49,46)            87.3014         -DE/DX =    0.0                 !
 ! A90   A(21,49,46)           167.6722         -DE/DX =    0.0                 !
 ! D1    D(22,1,2,3)          -179.7535         -DE/DX =    0.0                 !
 ! D2    D(22,1,2,25)           58.2789         -DE/DX =    0.0                 !
 ! D3    D(22,1,2,26)          -58.0868         -DE/DX =    0.0                 !
 ! D4    D(23,1,2,3)            61.4052         -DE/DX =    0.0                 !
 ! D5    D(23,1,2,25)          -60.5624         -DE/DX =    0.0                 !
 ! D6    D(23,1,2,26)         -176.9281         -DE/DX =    0.0                 !
 ! D7    D(24,1,2,3)           -60.7251         -DE/DX =    0.0                 !
 ! D8    D(24,1,2,25)          177.3073         -DE/DX =    0.0                 !
 ! D9    D(24,1,2,26)           60.9415         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)             -3.5262         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)            175.8245         -DE/DX =    0.0                 !
 ! D12   D(25,2,3,4)           118.3652         -DE/DX =    0.0                 !
 ! D13   D(25,2,3,5)           -62.2842         -DE/DX =    0.0                 !
 ! D14   D(26,2,3,4)          -125.2054         -DE/DX =    0.0                 !
 ! D15   D(26,2,3,5)            54.1452         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            179.1376         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,27)             0.2421         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.3146         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,27)          -179.21           -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -179.03           -DE/DX =    0.0                 !
 ! D21   D(2,3,5,28)             1.3609         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.4572         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,28)          -179.1519         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.0623         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,49)          -171.9047         -DE/DX =    0.0                 !
 ! D26   D(27,4,7,6)           179.0258         -DE/DX =    0.0                 !
 ! D27   D(27,4,7,49)            7.0587         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)             -0.4393         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,29)           179.4939         -DE/DX =    0.0                 !
 ! D30   D(28,5,6,7)           179.1705         -DE/DX =    0.0                 !
 ! D31   D(28,5,6,29)           -0.8963         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)              0.2298         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,49)           168.99           -DE/DX =    0.0                 !
 ! D34   D(29,6,7,4)          -179.7016         -DE/DX =    0.0                 !
 ! D35   D(29,6,7,49)          -10.9414         -DE/DX =    0.0                 !
 ! D36   D(4,7,49,14)           16.0216         -DE/DX =    0.0                 !
 ! D37   D(4,7,49,21)          131.4602         -DE/DX =    0.0                 !
 ! D38   D(4,7,49,46)          -60.5673         -DE/DX =    0.0                 !
 ! D39   D(6,7,49,14)         -152.2265         -DE/DX =    0.0                 !
 ! D40   D(6,7,49,21)          -36.7878         -DE/DX =    0.0                 !
 ! D41   D(6,7,49,46)          131.1847         -DE/DX =    0.0                 !
 ! D42   D(30,8,9,10)          -61.4436         -DE/DX =    0.0                 !
 ! D43   D(30,8,9,33)           60.5093         -DE/DX =    0.0                 !
 ! D44   D(30,8,9,34)          176.8749         -DE/DX =    0.0                 !
 ! D45   D(31,8,9,10)          179.73           -DE/DX =    0.0                 !
 ! D46   D(31,8,9,33)          -58.3171         -DE/DX =    0.0                 !
 ! D47   D(31,8,9,34)           58.0486         -DE/DX =    0.0                 !
 ! D48   D(32,8,9,10)           60.7053         -DE/DX =    0.0                 !
 ! D49   D(32,8,9,33)         -177.3418         -DE/DX =    0.0                 !
 ! D50   D(32,8,9,34)          -60.9761         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)            2.8502         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)         -176.5365         -DE/DX =    0.0                 !
 ! D53   D(33,9,10,11)        -119.0122         -DE/DX =    0.0                 !
 ! D54   D(33,9,10,12)          61.6011         -DE/DX =    0.0                 !
 ! D55   D(34,9,10,11)         124.5176         -DE/DX =    0.0                 !
 ! D56   D(34,9,10,12)         -54.8691         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)        -179.1754         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,35)          -0.1279         -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)          0.3078         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,35)        179.3554         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)         179.0899         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,36)          -1.4565         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)         -0.4248         -DE/DX =    0.0                 !
 ! D64   D(11,10,12,36)        179.0288         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)         -0.0838         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,49)        173.3366         -DE/DX =    0.0                 !
 ! D67   D(35,11,14,13)       -179.1896         -DE/DX =    0.0                 !
 ! D68   D(35,11,14,49)         -5.7691         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)          0.3913         -DE/DX =    0.0                 !
 ! D70   D(10,12,13,37)       -179.6268         -DE/DX =    0.0                 !
 ! D71   D(36,12,13,14)       -179.0634         -DE/DX =    0.0                 !
 ! D72   D(36,12,13,37)          0.9184         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)         -0.1878         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,49)       -171.1279         -DE/DX =    0.0                 !
 ! D75   D(37,13,14,11)        179.8308         -DE/DX =    0.0                 !
 ! D76   D(37,13,14,49)          8.8907         -DE/DX =    0.0                 !
 ! D77   D(11,14,49,7)         -13.8511         -DE/DX =    0.0                 !
 ! D78   D(11,14,49,21)       -129.4872         -DE/DX =    0.0                 !
 ! D79   D(11,14,49,46)         62.7367         -DE/DX =    0.0                 !
 ! D80   D(13,14,49,7)         156.6368         -DE/DX =    0.0                 !
 ! D81   D(13,14,49,21)         41.0007         -DE/DX =    0.0                 !
 ! D82   D(13,14,49,46)       -126.7754         -DE/DX =    0.0                 !
 ! D83   D(38,15,16,17)        -60.5831         -DE/DX =    0.0                 !
 ! D84   D(38,15,16,41)        177.4248         -DE/DX =    0.0                 !
 ! D85   D(38,15,16,42)         61.4441         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)         61.1848         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,41)        -60.8074         -DE/DX =    0.0                 !
 ! D88   D(39,15,16,42)       -176.788          -DE/DX =    0.0                 !
 ! D89   D(40,15,16,17)       -179.7862         -DE/DX =    0.0                 !
 ! D90   D(40,15,16,41)         58.2217         -DE/DX =    0.0                 !
 ! D91   D(40,15,16,42)        -57.759          -DE/DX =    0.0                 !
 ! D92   D(15,16,17,18)         -5.1851         -DE/DX =    0.0                 !
 ! D93   D(15,16,17,19)        175.0385         -DE/DX =    0.0                 !
 ! D94   D(41,16,17,18)        116.9268         -DE/DX =    0.0                 !
 ! D95   D(41,16,17,19)        -62.8497         -DE/DX =    0.0                 !
 ! D96   D(42,16,17,18)       -127.3725         -DE/DX =    0.0                 !
 ! D97   D(42,16,17,19)         52.851          -DE/DX =    0.0                 !
 ! D98   D(16,17,18,21)       -179.7025         -DE/DX =    0.0                 !
 ! D99   D(16,17,18,43)          0.2771         -DE/DX =    0.0                 !
 ! D100  D(19,17,18,21)          0.1024         -DE/DX =    0.0                 !
 ! D101  D(19,17,18,43)       -179.918          -DE/DX =    0.0                 !
 ! D102  D(16,17,19,20)        179.712          -DE/DX =    0.0                 !
 ! D103  D(16,17,19,44)         -0.7478         -DE/DX =    0.0                 !
 ! D104  D(18,17,19,20)         -0.1182         -DE/DX =    0.0                 !
 ! D105  D(18,17,19,44)        179.4221         -DE/DX =    0.0                 !
 ! D106  D(17,18,21,20)         -0.0512         -DE/DX =    0.0                 !
 ! D107  D(17,18,21,49)       -178.9577         -DE/DX =    0.0                 !
 ! D108  D(43,18,21,20)        179.9677         -DE/DX =    0.0                 !
 ! D109  D(43,18,21,49)          1.0612         -DE/DX =    0.0                 !
 ! D110  D(17,19,20,21)          0.0908         -DE/DX =    0.0                 !
 ! D111  D(17,19,20,45)        179.3298         -DE/DX =    0.0                 !
 ! D112  D(44,19,20,21)       -179.4484         -DE/DX =    0.0                 !
 ! D113  D(44,19,20,45)         -0.2094         -DE/DX =    0.0                 !
 ! D114  D(19,20,21,18)         -0.0244         -DE/DX =    0.0                 !
 ! D115  D(19,20,21,49)        178.9133         -DE/DX =    0.0                 !
 ! D116  D(45,20,21,18)       -179.2412         -DE/DX =    0.0                 !
 ! D117  D(45,20,21,49)         -0.3035         -DE/DX =    0.0                 !
 ! D118  D(18,21,49,7)         -95.1604         -DE/DX =    0.0                 !
 ! D119  D(18,21,49,14)         64.1166         -DE/DX =    0.0                 !
 ! D120  D(18,21,49,46)        161.9792         -DE/DX =    0.0                 !
 ! D121  D(20,21,49,7)          86.1182         -DE/DX =    0.0                 !
 ! D122  D(20,21,49,14)       -114.6048         -DE/DX =    0.0                 !
 ! D123  D(20,21,49,46)        -16.7421         -DE/DX =    0.0                 !
 ! D124  D(47,46,49,7)         -18.3467         -DE/DX =    0.0                 !
 ! D125  D(47,46,49,14)       -175.9872         -DE/DX =    0.0                 !
 ! D126  D(47,46,49,21)         85.3826         -DE/DX =    0.0                 !
 ! D127  D(48,46,49,7)         174.8681         -DE/DX =    0.0                 !
 ! D128  D(48,46,49,14)         17.2276         -DE/DX =    0.0                 !
 ! D129  D(48,46,49,21)        -81.4026         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648143    3.075851
      2          6           0       -2.601433   -3.737601    2.305032
      3          6           0       -1.686904   -3.148332    1.265418
      4          6           0       -1.508743   -1.834107    0.877164
      5          7           0       -0.790935   -3.876990    0.467944
      6          6           0       -0.103995   -3.022324   -0.351186
      7          7           0       -0.520729   -1.763781   -0.129313
      8          6           0       -2.046033    4.208515    2.700645
      9          6           0       -0.990541    4.853670    1.771157
     10          6           0       -0.391805    3.853639    0.819828
     11          6           0       -0.683404    2.515135    0.637626
     12          7           0        0.638034    4.119318   -0.096457
     13          6           0        0.947668    2.977424   -0.785295
     14          7           0        0.155439    1.977443   -0.362056
     15          6           0        5.226628    0.279530    2.435483
     16          6           0        5.345306   -0.344861    1.029929
     17          6           0        4.044456   -0.374132    0.270901
     18          6           0        2.743775   -0.035447    0.617923
     19          7           0        3.958836   -0.807419   -1.060777
     20          6           0        2.662732   -0.731800   -1.485137
     21          7           0        1.897008   -0.262862   -0.480319
     22          1           0       -4.032089   -3.117111    3.822740
     23          1           0       -4.026912   -2.063954    2.405328
     24          1           0       -2.706482   -1.967630    3.605748
     25          1           0       -3.309095   -4.429377    1.826100
     26          1           0       -2.012305   -4.336625    3.013931
     27          1           0       -2.006127   -0.959960    1.262812
     28          1           0       -0.673781   -4.884962    0.489721
     29          1           0        0.650026   -3.332368   -1.055634
     30          1           0       -2.886046    3.794999    2.128704
     31          1           0       -2.453220    4.964910    3.378574
     32          1           0       -1.606438    3.414531    3.316788
     33          1           0       -1.452316    5.674534    1.204037
     34          1           0       -0.193628    5.305470    2.378818
     35          1           0       -1.415090    1.922844    1.161394
     36          1           0        1.080647    5.022195   -0.234809
     37          1           0        1.710039    2.911278   -1.544194
     38          1           0        4.887108    1.321440    2.385528
     39          1           0        4.533910   -0.286202    3.070717
     40          1           0        6.204144    0.272442    2.927417
     41          1           0        5.731167   -1.370838    1.120232
     42          1           0        6.089393    0.214986    0.444757
     43          1           0        2.378863    0.344142    1.557513
     44          1           0        4.742509   -1.121563   -1.623763
     45          1           0        2.331012   -0.998088   -2.476492
     46          8           0       -1.878814    0.361461   -1.107812
     47          1           0       -2.498832   -0.368712   -1.296631
     48          1           0       -2.212957    1.237203   -1.380790
     49         27           0       -0.000570    0.054789   -0.583629
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547201   0.000000
     3  C    2.531547   1.504792   0.000000
     4  C    3.002380   2.618409   1.381908   0.000000
     5  N    3.877675   2.583065   1.403448   2.203651   0.000000
     6  C    4.758620   3.715416   2.266030   2.212243   1.368692
     7  N    4.388023   3.761825   2.285218   1.412131   2.212551
     8  C    6.996091   7.975321   7.504136   6.334592   8.481487
     9  C    7.981799   8.757278   8.048151   6.767135   8.829645
    10  C    7.504489   8.044576   7.134664   5.796663   7.748920
    11  C    6.316548   6.749502   5.785845   4.433337   6.395281
    12  N    8.487672   8.831334   7.751050   6.403113   8.142570
    13  C    8.082122   8.199866   6.976481   5.652306   7.181667
    14  N    6.763462   6.882981   5.684758   4.339710   5.988231
    15  C    9.117457   8.799596   7.804884   7.229180   7.573568
    16  C    9.257187   8.734256   7.574093   7.015639   7.102480
    17  C    8.259787   7.721299   6.444667   5.773829   5.974099
    18  C    7.100697   6.717405   5.453459   4.624532   5.222464
    19  N    8.626726   7.934214   6.539528   5.891020   5.858291
    20  C    7.812848   7.149241   5.685465   4.919019   5.063059
    21  N    6.799064   6.329926   4.921175   3.988824   4.602844
    22  H    1.094308   2.176057   3.469980   4.085314   4.726219
    23  H    1.097239   2.200714   2.819735   2.954537   4.184746
    24  H    1.096912   2.199021   2.812604   2.982881   4.142558
    25  H    2.177226   1.099417   2.141715   3.298056   2.913906
    26  H    2.176454   1.099290   2.138977   3.328955   2.860953
    27  H    2.834821   3.025872   2.211534   1.077149   3.258462
    28  H    4.363244   2.885764   2.154996   3.186689   1.014991
    29  H    5.814848   4.693642   3.298847   3.262020   2.166627
    30  H    6.531412   7.540037   7.098807   5.928757   8.124471
    31  H    7.675739   8.769729   8.418869   7.305869   9.455906
    32  H    6.322545   7.291546   6.876465   5.788740   7.870657
    33  H    8.746593   9.545729   8.826198   7.515965   9.602649
    34  H    8.598005   9.358424   8.656576   7.413370   9.398180
    35  H    5.332592   5.895418   5.079521   3.768852   5.874395
    36  H    9.472570   9.835777   8.755999   7.412847   9.120974
    37  H    8.843271   8.809820   7.493465   6.224325   7.508939
    38  H    9.200488   9.037622   8.028147   7.289689   7.933535
    39  H    8.262902   7.963136   7.081625   6.612212   6.929802
    40  H   10.024398   9.695669   8.759713   8.254073   8.496937
    41  H    9.409899   8.742856   7.629439   7.258788   7.017413
    42  H   10.240580   9.726974   8.512120   7.881461   8.005231
    43  H    6.668750   6.482496   5.367789   4.507896   5.390059
    44  H    9.511074   8.729981   7.334338   6.770562   6.525843
    45  H    8.137263   7.395736   5.896532   5.166203   5.167624
    46  O    5.369078   5.382564   4.241191   2.982885   4.650909
    47  H    5.009822   4.932740   3.866473   2.802328   4.282366
    48  H    6.027389   6.203617   5.148987   3.876496   5.620937
    49  Co   5.669807   5.430568   4.064810   2.824258   4.146007
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344182   0.000000
     8  C    8.085185   6.782591   0.000000
     9  C    8.204973   6.900954   1.547332   0.000000
    10  C    6.980901   5.698500   2.529798   1.504517   0.000000
    11  C    5.654813   4.350147   2.996722   2.616863   1.381963
    12  N    7.184604   5.996221   3.877621   2.584475   1.403827
    13  C    6.106670   5.006548   4.757059   3.716504   2.266796
    14  N    5.006505   3.808954   4.382271   3.759860   2.283952
    15  C    6.861727   6.617054   8.270359   7.747082   6.852108
    16  C    6.226650   6.145530   8.840612   8.229040   7.112383
    17  C    4.960802   4.788758   7.999898   7.411604   6.152705
    18  C    4.239150   3.768618   6.729874   6.259275   4.999762
    19  N    4.681443   4.674264   8.681379   8.035179   6.647572
    20  C    3.766579   3.610771   8.006244   7.426124   5.972379
    21  N    3.411058   2.867301   6.757168   6.291739   4.886167
    22  H    5.732414   5.457094   7.672569   8.774585   8.417868
    23  H    4.889389   4.336799   6.584449   7.581243   7.123603
    24  H    4.852077   4.332407   6.276956   7.269134   6.856110
    25  H    4.122262   4.324815   8.773445   9.568368   8.839204
    26  H    4.085713   4.327159   8.550948   9.330059   8.632528
    27  H    3.236734   2.188732   5.364895   5.923523   5.096372
    28  H    2.121604   3.185656   9.458467   9.827684   8.749379
    29  H    1.077460   2.165457   8.845524   8.814388   7.499432
    30  H    7.769528   6.449295   1.097148   2.200355   2.817416
    31  H    9.122821   7.830394   1.094313   2.176142   3.468650
    32  H    7.559396   6.314213   1.096945   2.199870   2.811220
    33  H    8.937115   7.614079   2.177509   1.099399   2.141952
    34  H    8.764309   7.508130   2.176760   1.099294   2.139518
    35  H    5.334937   4.007120   2.826955   3.023540   2.211730
    36  H    8.132109   6.973163   4.365214   2.888273   2.155434
    37  H    6.318355   5.369766   5.814599   4.696549   3.300666
    38  H    7.160237   6.714739   7.516845   6.884829   6.060559
    39  H    6.380121   6.162207   7.977160   7.656807   6.816704
    40  H    7.835645   7.662488   9.143824   8.607444   7.795733
    41  H    6.240319   6.387641   9.701120   9.184202   8.054576
    42  H    7.033615   6.923784   9.339296   8.567507   7.442204
    43  H    4.597913   3.961862   5.984968   5.633327   4.531816
    44  H    5.359192   5.508856   9.653732   8.949679   7.555459
    45  H    3.813621   3.771997   8.548098   7.957280   6.466739
    46  O    3.895185   2.705274   5.415915   5.409014   4.257029
    47  H    3.697400   2.687330   6.093788   6.241757   5.171770
    48  H    4.863268   3.665479   5.051205   4.950546   3.873636
    49  Co   3.087612   1.945293   5.676603   5.436389   4.068664
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204195   0.000000
    13  C    2.213326   1.369049   0.000000
    14  N    1.411430   2.211576   1.344143   0.000000
    15  C    6.569528   6.496914   5.996794   6.035403   0.000000
    16  C    6.684222   6.584531   5.802744   5.853669   1.542572
    17  C    5.552928   5.650642   4.683863   4.588571   2.551513
    18  C    4.272167   4.712383   3.777884   3.422216   3.093104
    19  N    5.956033   6.019168   4.844384   4.765448   3.874608
    20  C    5.123020   5.437019   4.146030   3.858474   4.792453
    21  N    3.952922   4.575573   3.390237   2.840073   4.458975
    22  H    7.285660   9.462349   9.120051   7.810402   9.959191
    23  H    5.939013   8.139625   7.768013   6.440758   9.545723
    24  H    5.744369   7.870390   7.555636   6.284716   8.327874
    25  H    7.518841   9.610215   8.933091   7.605154   9.767483
    26  H    7.372884   9.391580   8.757332   7.480899   8.604978
    27  H    3.770509   5.885428   5.331289   3.992606   7.431302
    28  H    7.401582   9.118197   8.128461   6.964606   8.079158
    29  H    6.232051   7.513175   6.322591   5.377710   6.795513
    30  H    2.951779   4.180390   4.884382   4.331054   8.846927
    31  H    4.080005   4.727231   5.731836   5.451823   9.045566
    32  H    2.973014   4.145434   4.851970   4.324734   7.569393
    33  H    3.300583   2.911966   4.122108   4.325044   8.673570
    34  H    3.325297   2.868031   4.090717   4.325506   7.392053
    35  H    1.077268   3.259141   3.237957   2.188707   6.959612
    36  H    3.187219   1.015004   2.121746   3.184763   6.841965
    37  H    3.262796   2.168986   1.077735   2.164782   5.927084
    38  H    5.959083   5.660655   5.321240   5.510740   1.096971
    39  H    6.402170   6.679629   6.195257   6.006581   1.097012
    40  H    7.596784   7.411063   6.980810   7.093271   1.094343
    41  H    7.515345   7.586973   6.739457   6.670600   2.169830
    42  H    7.155323   6.727112   5.965016   6.242516   2.170603
    43  H    3.864826   4.474155   3.804109   3.360957   2.980733
    44  H    6.912307   6.829804   5.648499   5.677760   4.321448
    45  H    5.579173   5.892248   4.536351   4.249440   5.843320
    46  O    3.018919   4.634528   3.864748   2.702912   7.940337
    47  H    3.918380   5.605600   4.830781   3.663745   8.604163
    48  H    2.836662   4.252558   3.656848   2.682364   8.415967
    49  Co   2.830377   4.143133   3.079224   1.941657   6.040625
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506384   0.000000
    18  C    2.652065   1.388129   0.000000
    19  N    2.550943   1.403009   2.211413   0.000000
    20  C    3.697497   2.262909   2.216830   1.365901   0.000000
    21  N    3.765413   2.277772   1.405299   2.210114   1.347551
    22  H   10.169597   9.239593   8.104310   9.645635   8.870394
    23  H    9.627330   8.518114   7.290532   8.795733   7.852495
    24  H    8.608108   7.696467   6.508896   8.218820   7.501523
    25  H    9.602907   8.540397   7.576513   8.618321   7.765249
    26  H    8.602609   7.740150   6.845530   8.044442   7.422422
    27  H    7.380796   6.159273   4.881821   6.403367   5.422317
    28  H    7.558687   6.531250   5.934132   6.363296   5.681649
    29  H    5.943099   4.693934   4.249031   4.162165   3.316386
    30  H    9.279057   8.298490   6.974931   8.843497   8.021265
    31  H    9.722490   8.965645   7.722274   9.702684   9.070895
    32  H    8.227362   7.454126   6.173376   8.243798   7.646983
    33  H    9.081360   8.226275   7.110175   8.742177   8.075047
    34  H    8.026551   7.393412   6.344641   8.151146   7.716059
    35  H    7.131810   5.989634   4.628868   6.424286   5.538943
    36  H    6.970808   6.177398   5.391928   6.553670   6.097111
    37  H    5.517583   4.420180   3.798229   4.372584   3.766049
    38  H    2.196395   2.838428   3.091836   4.155809   4.913827
    39  H    2.196957   2.843636   3.046910   4.203762   4.945267
    40  H    2.172355   3.484163   4.171656   4.702467   5.746367
    41  H    1.099851   2.135365   3.310604   2.866251   4.075734
    42  H    1.099782   2.135194   3.359444   2.802002   4.045108
    43  H    3.090769   2.223845   1.077069   3.267697   3.239745
    44  H    2.829967   2.153064   3.193704   1.014783   2.120520
    45  H    4.669867   3.297480   3.266872   2.165736   1.078764
    46  O    7.566818   6.125934   4.950154   5.953708   4.686494
    47  H    8.181928   6.728432   5.591199   6.476848   5.177751
    48  H    8.089613   6.669310   5.493968   6.509525   5.259297
    49  Co   5.598364   4.156492   2.997215   4.080192   2.919694
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.862395   0.000000
    23  H    6.831085   1.765849   0.000000
    24  H    6.387042   1.767944   1.787126   0.000000
    25  H    7.055702   2.496264   2.538895   3.096851   0.000000
    26  H    6.639884   2.494176   3.097430   2.538556   1.761026
    27  H    4.331157   3.912934   2.570548   2.644852   3.748583
    28  H    5.377151   5.050995   4.782376   4.727825   2.989707
    29  H    3.362711   6.765136   5.954904   5.903993   5.018213
    30  H    6.793442   7.208359   5.975402   5.951621   8.240807
    31  H    7.819536   8.246767   7.268332   6.940883   9.560090
    32  H    6.341559   6.985851   6.058321   5.501022   8.163828
    33  H    7.021944   9.529210   8.243534   8.108256  10.291919
    34  H    6.599374   9.367954   8.306816   7.792161  10.236155
    35  H    4.294476   6.271570   4.925804   4.772667   6.661817
    36  H    5.353367  10.433219   9.125294   8.828922  10.623059
    37  H    3.352902   9.905427   8.559455   8.356513   9.509774
    38  H    4.434387  10.065703   9.535253   8.364779  10.028091
    39  H    4.423082   9.052950   8.768741   7.452297   8.956992
    40  H    5.518210  10.819942  10.507418   9.212889  10.668727
    41  H    4.300017  10.279795   9.866711   8.816341   9.569705
    42  H    4.319744  11.178463  10.553532   9.598077  10.574015
    43  H    2.180229   7.629668   6.895772   5.949814   7.430443
    44  H    3.184605  10.518564   9.696619   9.140628   9.363307
    45  H    2.171087   9.201067   8.086497   7.956758   7.880155
    46  O    3.878190   6.406825   4.779029   5.322344   5.797040
    47  H    4.472245   6.009371   4.348951   5.160715   5.186230
    48  H    4.466862   7.024672   5.340670   5.948115   6.602710
    49  Co   1.926753   6.762410   5.443746   5.381730   6.071316
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.803725   0.000000
    28  H    2.909287   4.216451   0.000000
    29  H    4.965671   4.249549   2.559518   0.000000
    30  H    8.226200   4.912602   9.106158   8.569900   0.000000
    31  H    9.319116   6.307172  10.417862   9.906420   1.765844
    32  H    7.767681   4.849200   8.817241   8.350470   1.787092
    33  H   10.188847   6.657828  10.612225   9.521042   2.538354
    34  H    9.832647   6.617117  10.375169   9.333781   3.097289
    35  H    6.555113   2.944515   6.880909   6.066067   2.569896
    36  H   10.378254   6.896174  10.087354   8.405826   4.777746
    37  H    9.336190   6.056043   8.402427   6.351806   5.949382
    38  H    8.944858   7.347243   8.546169   7.173032   8.161274
    39  H    7.698186   6.818691   7.411489   6.433541   8.520524
    40  H    9.421307   8.467484   8.935716   7.727068   9.781509
    41  H    8.505489   7.749508   7.332800   5.865150  10.097487
    42  H    9.641334   8.221141   8.470656   6.664954   9.808704
    43  H    6.581268   4.584285   6.148361   4.830542   6.320913
    44  H    8.801837   7.341834   6.925763   4.686027   9.820817
    45  H    7.755963   5.726659   5.738901   3.208335   8.449805
    46  O    6.251288   2.717024   5.615085   4.476844   4.824804
    47  H    5.878945   2.672655   5.188293   4.330894   5.405492
    48  H    7.100802   3.443680   6.583979   5.402164   4.394533
    49  Co   6.022793   2.908835   5.099650   3.481221   5.447192
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767635   0.000000
    33  H    2.496795   3.097593   0.000000
    34  H    2.494243   2.539975   1.760856   0.000000
    35  H    3.904839   2.628206   3.752117   3.796873   0.000000
    36  H    5.054506   4.734855   2.985251   2.921484   4.217115
    37  H    6.766371   5.906050   5.018849   4.974548   4.250134
    38  H    8.254782   6.885813   7.780338   6.456502   6.448092
    39  H    8.745795   7.173551   8.651576   7.354939   6.626914
    40  H    9.857624   8.427901   9.527540   8.158665   7.993459
    41  H   10.593677   9.031338  10.062143   9.014451   7.868864
    42  H   10.205159   8.815410   9.341335   8.314443   7.729657
    43  H    6.929415   5.329631   6.573885   5.648631   4.128352
    44  H   10.669913   9.235493   9.620772   9.038410   7.412256
    45  H    9.629538   8.278696   8.507864   8.347615   5.983255
    46  O    6.453630   5.382612   5.809930   6.280101   2.793251
    47  H    7.092753   6.032655   6.623395   7.142775   3.530951
    48  H    6.050213   5.213048   5.191321   5.896028   2.751254
    49  Co   6.769331   5.392582   6.073290   6.031834   2.921576
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562536   0.000000
    38  H    5.920381   5.297554   0.000000
    39  H    7.143571   6.284547   1.782903   0.000000
    40  H    7.668771   6.867004   1.768791   1.767004   0.000000
    41  H    8.020869   6.450206   3.092211   2.532638   2.487970
    42  H    6.975571   5.514041   2.536990   3.092957   2.485975
    43  H    5.175129   4.081434   2.816383   2.707646   4.063810
    44  H    7.285890   5.046386   4.697190   4.772786   4.979244
    45  H    6.544643   4.066685   5.962640   6.010912   6.768872
    46  O    5.589542   4.424009   7.674809   7.681315   9.034667
    47  H    6.557591   5.341742   8.424193   8.278888   9.695125
    48  H    5.146578   4.268387   8.037610   8.225381   9.504683
    49  Co   5.095667   3.465314   5.857448   5.833698   7.132552
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760520   0.000000
    43  H    3.790819   3.875943   0.000000
    44  H    2.927301   2.806998   4.225592   0.000000
    45  H    4.963508   4.912298   4.251713   2.560803   0.000000
    46  O    8.116455   8.119374   5.023153   6.804960   4.630798
    47  H    8.635876   8.782410   5.696157   7.287717   5.011544
    48  H    8.727319   8.561925   5.524128   7.348559   5.181191
    49  Co   6.147224   6.178259   3.214019   4.996247   3.182413
                   46         47         48         49
    46  O    0.000000
    47  H    0.976334   0.000000
    48  H    0.976264   1.633330   0.000000
    49  Co   1.973985   2.632306   2.632152   0.000000
 Stoichiometry    C15H26CoN6O(2+,2)
 Framework group  C1[X(C15H26CoN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.619409    1.949354    1.915061
      2          6           0       -5.020719    0.577667    1.322390
      3          6           0       -3.932406   -0.007856    0.463825
      4          6           0       -2.708526    0.517352    0.095120
      5          7           0       -3.969654   -1.274460   -0.139496
      6          6           0       -2.806921   -1.490452   -0.828492
      7          7           0       -2.013166   -0.412275   -0.708857
      8          6           0        1.839297    4.628778    1.689027
      9          6           0        3.041510    3.977973    0.964203
     10          6           0        2.629549    2.776170    0.158268
     11          6           0        1.375492    2.235776   -0.054179
     12          7           0        3.501683    1.936473   -0.552382
     13          6           0        2.788607    0.933688   -1.152579
     14          7           0        1.483746    1.088997   -0.869845
     15          6           0        2.612756   -3.522076    2.857008
     16          6           0        2.289581   -4.198521    1.508857
     17          6           0        1.618270   -3.282093    0.519568
     18          6           0        1.150493   -1.978335    0.610690
     19          7           0        1.334215   -3.673554   -0.797438
     20          6           0        0.721732   -2.647345   -1.458833
     21          7           0        0.596275   -1.597567   -0.623298
     22          1           0       -5.434077    2.337092    2.534324
     23          1           0       -4.427385    2.687821    1.126565
     24          1           0       -3.730271    1.865543    2.551947
     25          1           0       -5.940378    0.687905    0.730113
     26          1           0       -5.258096   -0.119220    2.138747
     27          1           0       -2.293088    1.473378    0.366551
     28          1           0       -4.743089   -1.929042   -0.080096
     29          1           0       -2.583758   -2.392560   -1.373764
     30          1           0        1.086042    4.986718    0.976131
     31          1           0        2.179893    5.493797    2.266311
     32          1           0        1.366354    3.929330    2.389303
     33          1           0        3.520015    4.718531    0.307480
     34          1           0        3.799480    3.682333    1.703476
     35          1           0        0.432877    2.586079    0.332177
     36          1           0        4.507143    2.058064   -0.619460
     37          1           0        3.223664    0.152039   -1.753631
     38          1           0        3.294393   -2.672383    2.727631
     39          1           0        1.703390   -3.170284    3.359730
     40          1           0        3.100301   -4.239867    3.523838
     41          1           0        1.642983   -5.070355    1.686310
     42          1           0        3.217768   -4.587127    1.065042
     43          1           0        1.177803   -1.315067    1.458868
     44          1           0        1.557308   -4.578786   -1.198150
     45          1           0        0.409264   -2.689460   -2.490493
     46          8           0       -0.908921    1.717787   -1.958652
     47          1           0       -1.838812    1.783055   -2.248945
     48          1           0       -0.341624    2.433616   -2.303406
     49         27           0       -0.176454    0.105659   -1.086214
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2020433      0.1784728      0.1198175

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.44309 -14.62401 -14.62365 -14.62206 -14.60021
 Alpha  occ. eigenvalues --  -14.59852 -14.59842 -10.50181 -10.50177 -10.49961
 Alpha  occ. eigenvalues --  -10.46749 -10.46695 -10.46425 -10.44472 -10.44414
 Alpha  occ. eigenvalues --  -10.44271 -10.39806 -10.39746 -10.39518 -10.36148
 Alpha  occ. eigenvalues --  -10.36098 -10.35616  -4.02783  -2.72623  -2.71831
 Alpha  occ. eigenvalues --   -2.71750  -1.31084  -1.26722  -1.26653  -1.26546
 Alpha  occ. eigenvalues --   -1.12845  -1.12541  -1.12369  -1.01660  -1.01605
 Alpha  occ. eigenvalues --   -1.01230  -0.94477  -0.94457  -0.94293  -0.86829
 Alpha  occ. eigenvalues --   -0.86765  -0.86122  -0.85355  -0.85240  -0.85101
 Alpha  occ. eigenvalues --   -0.84010  -0.81750  -0.81621  -0.81371  -0.77064
 Alpha  occ. eigenvalues --   -0.76955  -0.76706  -0.73153  -0.69674  -0.69633
 Alpha  occ. eigenvalues --   -0.69406  -0.68690  -0.68262  -0.68005  -0.67189
 Alpha  occ. eigenvalues --   -0.66714  -0.66558  -0.65712  -0.64910  -0.64772
 Alpha  occ. eigenvalues --   -0.63878  -0.63622  -0.63358  -0.62535  -0.62144
 Alpha  occ. eigenvalues --   -0.60466  -0.59012  -0.57816  -0.56358  -0.56219
 Alpha  occ. eigenvalues --   -0.56076  -0.55586  -0.55279  -0.55030  -0.54708
 Alpha  occ. eigenvalues --   -0.54553  -0.54340  -0.54087  -0.53704  -0.52992
 Alpha  occ. eigenvalues --   -0.52282  -0.51377  -0.50760  -0.46794  -0.46608
 Alpha  occ. eigenvalues --   -0.46234
 Alpha virt. eigenvalues --   -0.30663  -0.23625  -0.23124  -0.22593  -0.22478
 Alpha virt. eigenvalues --   -0.19920  -0.19477  -0.18780  -0.18609  -0.17544
 Alpha virt. eigenvalues --   -0.16951  -0.13700  -0.12616  -0.12337  -0.11266
 Alpha virt. eigenvalues --   -0.10570  -0.10097  -0.09366  -0.09008  -0.08079
 Alpha virt. eigenvalues --   -0.07425  -0.07063  -0.06506  -0.04882  -0.04412
 Alpha virt. eigenvalues --   -0.04112  -0.03980  -0.03446  -0.03063  -0.02901
 Alpha virt. eigenvalues --   -0.02043  -0.01726  -0.01534  -0.00618  -0.00092
 Alpha virt. eigenvalues --    0.00870   0.01519   0.01581   0.02104   0.02485
 Alpha virt. eigenvalues --    0.02606   0.02835   0.02942   0.03124   0.03535
 Alpha virt. eigenvalues --    0.04026   0.04144   0.04580   0.05125   0.05700
 Alpha virt. eigenvalues --    0.05952   0.06006   0.06361   0.07505   0.08564
 Alpha virt. eigenvalues --    0.09127   0.09247   0.09745   0.10157   0.10585
 Alpha virt. eigenvalues --    0.11084   0.11359   0.11493   0.12544   0.12986
 Alpha virt. eigenvalues --    0.13266   0.13862   0.14388   0.14865   0.14893
 Alpha virt. eigenvalues --    0.15418   0.15697   0.16360   0.16852   0.17558
 Alpha virt. eigenvalues --    0.19242   0.19481   0.20112   0.21123   0.21600
 Alpha virt. eigenvalues --    0.22094   0.23048   0.23777   0.24533   0.24704
 Alpha virt. eigenvalues --    0.24982   0.25378   0.26133   0.26281   0.26475
 Alpha virt. eigenvalues --    0.26576   0.27561   0.27993   0.28811   0.29845
 Alpha virt. eigenvalues --    0.30808   0.31707   0.32003   0.32129   0.32429
 Alpha virt. eigenvalues --    0.32852   0.35320   0.36345   0.37018   0.37761
 Alpha virt. eigenvalues --    0.38749   0.40345   0.41050   0.43746   0.44877
 Alpha virt. eigenvalues --    0.45933   0.47368   0.48941   0.51100   0.52835
 Alpha virt. eigenvalues --    0.54029   0.55012   0.57572   0.59952   0.60303
 Alpha virt. eigenvalues --    0.62794   0.63140   0.63576   0.65493   0.66508
 Alpha virt. eigenvalues --    0.67166   0.67492   0.69095   0.69702   0.69901
 Alpha virt. eigenvalues --    0.70841   0.74301   0.76044   0.77398   0.78377
 Alpha virt. eigenvalues --    0.80385   0.84368   0.84998   0.86763   0.86955
 Alpha virt. eigenvalues --    0.88642   0.89272   0.90694   0.91887   0.92044
 Alpha virt. eigenvalues --    0.93008   0.93466   0.93575   0.93819   0.94946
 Alpha virt. eigenvalues --    0.96027   0.96499   0.96967   0.97251   0.97450
 Alpha virt. eigenvalues --    0.98157   0.98195   0.98406   0.99929   1.00362
 Alpha virt. eigenvalues --    1.01367   1.01688   1.05981   1.06894   1.11443
 Alpha virt. eigenvalues --    1.12383   1.12694   1.22055   1.23299   1.25008
 Alpha virt. eigenvalues --    1.33551   1.34875   1.35339   1.38441   1.40697
 Alpha virt. eigenvalues --    1.42100   1.46316   1.50112   1.53293   1.55436
 Alpha virt. eigenvalues --   11.79034
  Beta  occ. eigenvalues --  -19.44319 -14.62401 -14.62364 -14.62208 -14.60077
  Beta  occ. eigenvalues --  -14.59894 -14.59885 -10.50186 -10.50182 -10.49966
  Beta  occ. eigenvalues --  -10.46749 -10.46694 -10.46424 -10.44470 -10.44411
  Beta  occ. eigenvalues --  -10.44271 -10.39806 -10.39747 -10.39519 -10.36148
  Beta  occ. eigenvalues --  -10.36098 -10.35616  -3.97302  -2.67752  -2.67708
  Beta  occ. eigenvalues --   -2.63257  -1.31096  -1.26742  -1.26672  -1.26571
  Beta  occ. eigenvalues --   -1.12877  -1.12575  -1.12409  -1.01663  -1.01608
  Beta  occ. eigenvalues --   -1.01235  -0.94482  -0.94462  -0.94300  -0.86824
  Beta  occ. eigenvalues --   -0.86780  -0.86144  -0.85357  -0.85255  -0.85110
  Beta  occ. eigenvalues --   -0.84019  -0.81750  -0.81621  -0.81372  -0.77068
  Beta  occ. eigenvalues --   -0.76962  -0.76711  -0.72940  -0.69653  -0.69617
  Beta  occ. eigenvalues --   -0.69407  -0.68666  -0.68267  -0.68011  -0.67192
  Beta  occ. eigenvalues --   -0.66714  -0.66554  -0.65473  -0.64905  -0.64752
  Beta  occ. eigenvalues --   -0.63845  -0.63626  -0.63358  -0.62278  -0.61553
  Beta  occ. eigenvalues --   -0.60178  -0.59094  -0.56944  -0.56315  -0.56196
  Beta  occ. eigenvalues --   -0.56034  -0.55308  -0.55056  -0.54899  -0.54655
  Beta  occ. eigenvalues --   -0.54409  -0.54131  -0.53386  -0.53274  -0.50724
  Beta  occ. eigenvalues --   -0.49998  -0.49668  -0.46797  -0.46561  -0.46197
  Beta virt. eigenvalues --   -0.31052  -0.27477  -0.23516  -0.23091  -0.22501
  Beta virt. eigenvalues --   -0.22213  -0.19581  -0.19106  -0.18765  -0.18602
  Beta virt. eigenvalues --   -0.17542  -0.16563  -0.13247  -0.12589  -0.12336
  Beta virt. eigenvalues --   -0.11203  -0.10368  -0.10065  -0.09029  -0.08796
  Beta virt. eigenvalues --   -0.08065  -0.07428  -0.07018  -0.06366  -0.04869
  Beta virt. eigenvalues --   -0.04376  -0.04078  -0.03974  -0.03446  -0.03035
  Beta virt. eigenvalues --   -0.02899  -0.02044  -0.01676  -0.01384  -0.00583
  Beta virt. eigenvalues --   -0.00013   0.00957   0.01518   0.01587   0.02112
  Beta virt. eigenvalues --    0.02490   0.02643   0.02846   0.03028   0.03205
  Beta virt. eigenvalues --    0.03551   0.04028   0.04144   0.04626   0.05176
  Beta virt. eigenvalues --    0.05725   0.05978   0.06008   0.06375   0.07516
  Beta virt. eigenvalues --    0.08643   0.09207   0.09319   0.09759   0.10207
  Beta virt. eigenvalues --    0.10611   0.11089   0.11367   0.11737   0.12586
  Beta virt. eigenvalues --    0.12991   0.13304   0.13877   0.14404   0.14872
  Beta virt. eigenvalues --    0.14903   0.15464   0.15789   0.16449   0.16853
  Beta virt. eigenvalues --    0.17576   0.19257   0.19482   0.20126   0.21128
  Beta virt. eigenvalues --    0.21597   0.22106   0.23052   0.23786   0.24548
  Beta virt. eigenvalues --    0.24723   0.24985   0.25439   0.26148   0.26296
  Beta virt. eigenvalues --    0.26480   0.26612   0.27561   0.28015   0.28819
  Beta virt. eigenvalues --    0.29891   0.30825   0.31702   0.32016   0.32150
  Beta virt. eigenvalues --    0.32456   0.32902   0.35327   0.36392   0.37067
  Beta virt. eigenvalues --    0.37777   0.38786   0.40351   0.41085   0.43756
  Beta virt. eigenvalues --    0.44898   0.45964   0.47392   0.49027   0.51222
  Beta virt. eigenvalues --    0.52848   0.54167   0.55131   0.57653   0.60046
  Beta virt. eigenvalues --    0.60472   0.62887   0.63252   0.63909   0.65600
  Beta virt. eigenvalues --    0.66584   0.67219   0.67686   0.69173   0.69730
  Beta virt. eigenvalues --    0.71005   0.71126   0.75401   0.76377   0.77414
  Beta virt. eigenvalues --    0.78523   0.80546   0.84777   0.85045   0.86777
  Beta virt. eigenvalues --    0.87088   0.88647   0.89278   0.90698   0.91931
  Beta virt. eigenvalues --    0.92115   0.93111   0.93469   0.93579   0.93829
  Beta virt. eigenvalues --    0.94967   0.96053   0.96532   0.96969   0.97260
  Beta virt. eigenvalues --    0.97460   0.98174   0.98209   0.98422   1.00017
  Beta virt. eigenvalues --    1.00416   1.01426   1.01750   1.06290   1.06949
  Beta virt. eigenvalues --    1.11509   1.12644   1.12727   1.22062   1.23351
  Beta virt. eigenvalues --    1.25008   1.33555   1.34879   1.35345   1.38439
  Beta virt. eigenvalues --    1.40692   1.42137   1.46316   1.50112   1.53287
  Beta virt. eigenvalues --    1.55500  11.76606
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.290402   0.331530  -0.066538   0.007103   0.003548  -0.000554
     2  C    0.331530   5.215685   0.336427  -0.072833  -0.029241   0.003422
     3  C   -0.066538   0.336427   4.838391   0.488674   0.354539  -0.076650
     4  C    0.007103  -0.072833   0.488674   5.443229  -0.057801  -0.212095
     5  N    0.003548  -0.029241   0.354539  -0.057801   6.485105   0.434384
     6  C   -0.000554   0.003422  -0.076650  -0.212095   0.434384   5.131514
     7  N   -0.000458   0.003210  -0.105661   0.304372  -0.091287   0.514916
     8  C    0.000001   0.000000   0.000000  -0.000015   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000003   0.000000   0.000000
    10  C    0.000000   0.000000   0.000001   0.000067   0.000000   0.000001
    11  C   -0.000014   0.000002   0.000078  -0.002133   0.000001   0.000154
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000001   0.000156   0.000000  -0.000031
    14  N    0.000000   0.000001  -0.000086   0.001328  -0.000003  -0.000104
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000013
    17  C    0.000000   0.000000  -0.000001   0.000036  -0.000007  -0.000060
    18  C   -0.000001   0.000003   0.000035   0.000189  -0.000052   0.000330
    19  N    0.000000   0.000000   0.000001   0.000002   0.000001  -0.000101
    20  C    0.000000   0.000001  -0.000064   0.000236   0.000037   0.000344
    21  N    0.000000   0.000004   0.000258   0.000102  -0.000010   0.000436
    22  H    0.367871  -0.023312   0.003954  -0.000359  -0.000067   0.000004
    23  H    0.371832  -0.032939  -0.007065   0.006365  -0.000002   0.000011
    24  H    0.373267  -0.033379  -0.006079   0.004701  -0.000009  -0.000005
    25  H   -0.035609   0.364964  -0.018871   0.000479  -0.003582   0.000409
    26  H   -0.035057   0.367730  -0.023138   0.000494  -0.003695   0.000643
    27  H    0.002676  -0.002652  -0.018148   0.339485   0.001946   0.005256
    28  H    0.000092  -0.003418  -0.015327   0.008808   0.299658  -0.025223
    29  H    0.000001  -0.000286  -0.004355   0.006760  -0.020774   0.328479
    30  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000006  -0.000001  -0.000025  -0.000120   0.000000  -0.000014
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000  -0.000015  -0.000010   0.000000  -0.000031
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000011
    45  H    0.000000   0.000000   0.000001  -0.000007   0.000004  -0.000215
    46  O   -0.000026   0.000028   0.000571  -0.001849   0.000013   0.000150
    47  H   -0.000011   0.000013   0.000138   0.003852  -0.000099  -0.000014
    48  H    0.000000   0.000000   0.000011   0.000372  -0.000001  -0.000044
    49  Co   0.001787  -0.003075  -0.003235  -0.020114  -0.000025  -0.008380
               7          8          9         10         11         12
     1  C   -0.000458   0.000001   0.000000   0.000000  -0.000014   0.000000
     2  C    0.003210   0.000000   0.000000   0.000000   0.000002   0.000000
     3  C   -0.105661   0.000000   0.000000   0.000001   0.000078   0.000000
     4  C    0.304372  -0.000015   0.000003   0.000067  -0.002133   0.000000
     5  N   -0.091287   0.000000   0.000000   0.000000   0.000001   0.000000
     6  C    0.514916   0.000000   0.000000   0.000001   0.000154   0.000000
     7  N    6.570137   0.000000   0.000001  -0.000077   0.001262  -0.000003
     8  C    0.000000   5.290519   0.331245  -0.066494   0.006892   0.003614
     9  C    0.000001   0.331245   5.219113   0.335444  -0.072808  -0.029861
    10  C   -0.000077  -0.066494   0.335444   4.828002   0.496147   0.351714
    11  C    0.001262   0.006892  -0.072808   0.496147   5.438302  -0.055740
    12  N   -0.000003   0.003614  -0.029861   0.351714  -0.055740   6.487787
    13  C   -0.000090  -0.000505   0.002971  -0.074339  -0.213004   0.434175
    14  N   -0.016616  -0.000501   0.003637  -0.102885   0.297585  -0.091424
    15  C    0.000000   0.000000   0.000000  -0.000001   0.000001   0.000000
    16  C    0.000007   0.000000   0.000000   0.000000  -0.000002   0.000001
    17  C    0.000316   0.000000   0.000000   0.000002  -0.000021   0.000007
    18  C   -0.000162  -0.000004   0.000017  -0.000096   0.000130  -0.000123
    19  N    0.000068   0.000000   0.000000   0.000000  -0.000001   0.000001
    20  C   -0.000642   0.000000   0.000001   0.000001   0.000003   0.000014
    21  N   -0.018016   0.000000   0.000003   0.000218   0.000727  -0.000064
    22  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000011   0.000000   0.000000   0.000000  -0.000003   0.000000
    24  H   -0.000014   0.000000   0.000000   0.000000  -0.000003   0.000000
    25  H   -0.000070   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000083   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.020116   0.000005  -0.000001  -0.000018  -0.000135   0.000000
    28  H    0.004468   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.011265   0.000000   0.000000   0.000000  -0.000002   0.000000
    30  H    0.000000   0.372041  -0.033050  -0.006878   0.006200  -0.000005
    31  H    0.000000   0.367641  -0.023257   0.003964  -0.000364  -0.000067
    32  H    0.000000   0.373101  -0.033366  -0.006014   0.004779  -0.000009
    33  H    0.000000  -0.035557   0.364998  -0.018692   0.000608  -0.003516
    34  H    0.000000  -0.035156   0.367310  -0.022517   0.000378  -0.003637
    35  H   -0.000194   0.002827  -0.002947  -0.017083   0.338482   0.001951
    36  H    0.000000   0.000092  -0.003296  -0.014991   0.008515   0.299353
    37  H    0.000003   0.000001  -0.000281  -0.004233   0.006553  -0.020585
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000034   0.000001  -0.000004  -0.000063   0.000307  -0.000049
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000034   0.000000   0.000000   0.000000   0.000002   0.000000
    46  O   -0.006980  -0.000023   0.000025   0.000390  -0.001901   0.000021
    47  H    0.001948   0.000000   0.000000   0.000010   0.000380  -0.000001
    48  H    0.000771  -0.000010   0.000011   0.000138   0.003492  -0.000108
    49  Co   0.164422   0.001811  -0.003477  -0.004204  -0.018979   0.000363
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     2  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000003
     3  C    0.000001  -0.000086   0.000000   0.000000  -0.000001   0.000035
     4  C    0.000156   0.001328   0.000000   0.000000   0.000036   0.000189
     5  N    0.000000  -0.000003   0.000000   0.000000  -0.000007  -0.000052
     6  C   -0.000031  -0.000104  -0.000001   0.000013  -0.000060   0.000330
     7  N   -0.000090  -0.016616   0.000000   0.000007   0.000316  -0.000162
     8  C   -0.000505  -0.000501   0.000000   0.000000   0.000000  -0.000004
     9  C    0.002971   0.003637   0.000000   0.000000   0.000000   0.000017
    10  C   -0.074339  -0.102885  -0.000001   0.000000   0.000002  -0.000096
    11  C   -0.213004   0.297585   0.000001  -0.000002  -0.000021   0.000130
    12  N    0.434175  -0.091424   0.000000   0.000001   0.000007  -0.000123
    13  C    5.134223   0.513331  -0.000013   0.000050  -0.000054   0.000435
    14  N    0.513331   6.580789  -0.000001   0.000006  -0.000079  -0.003014
    15  C   -0.000013  -0.000001   5.282502   0.331957  -0.061334   0.005596
    16  C    0.000050   0.000006   0.331957   5.230593   0.331590  -0.081129
    17  C   -0.000054  -0.000079  -0.061334   0.331590   4.763574   0.526522
    18  C    0.000435  -0.003014   0.005596  -0.081129   0.526522   5.372672
    19  N   -0.000001   0.000048   0.003419  -0.031056   0.361583  -0.058182
    20  C    0.000472  -0.000579  -0.000513   0.002703  -0.079865  -0.212185
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    44  H    0.000005   0.000000   0.000097  -0.003016  -0.013998   0.009068
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              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.367871   0.371832   0.373267
     2  C    0.000000   0.000001   0.000004  -0.023312  -0.032939  -0.033379
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     4  C    0.000002   0.000236   0.000102  -0.000359   0.006365   0.004701
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     6  C   -0.000101   0.000344   0.000436   0.000004   0.000011  -0.000005
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    44  H    0.299357  -0.026821   0.004061   0.000000   0.000000   0.000000
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    49  Co  -0.000298  -0.027588   0.208742  -0.000133   0.001254   0.001290
              25         26         27         28         29         30
     1  C   -0.035609  -0.035057   0.002676   0.000092   0.000001   0.000000
     2  C    0.364964   0.367730  -0.002652  -0.003418  -0.000286   0.000000
     3  C   -0.018871  -0.023138  -0.018148  -0.015327  -0.004355   0.000000
     4  C    0.000479   0.000494   0.339485   0.008808   0.006760  -0.000003
     5  N   -0.003582  -0.003695   0.001946   0.299658  -0.020774   0.000000
     6  C    0.000409   0.000643   0.005256  -0.025223   0.328479   0.000000
     7  N   -0.000070  -0.000083  -0.020116   0.004468  -0.011265   0.000000
     8  C    0.000000   0.000000   0.000005   0.000000   0.000000   0.372041
     9  C    0.000000   0.000000  -0.000001   0.000000   0.000000  -0.033050
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    25  H    0.476860  -0.028979   0.000143   0.000222   0.000000   0.000000
    26  H   -0.028979   0.482510   0.000081   0.000294   0.000000   0.000000
    27  H    0.000143   0.000081   0.398870  -0.000051  -0.000051   0.000001
    28  H    0.000222   0.000294  -0.000051   0.355874   0.001079   0.000000
    29  H    0.000000   0.000000  -0.000051   0.001079   0.412809   0.000000
    30  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.503931
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.018607
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.025384
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    49  Co   0.000629   0.000563   0.006513   0.000802   0.004052   0.001266
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000006   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000  -0.000025   0.000000
     4  C    0.000000  -0.000003   0.000000   0.000000  -0.000120   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000014   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000194   0.000000
     8  C    0.367641   0.373101  -0.035557  -0.035156   0.002827   0.000092
     9  C   -0.023257  -0.033366   0.364998   0.367310  -0.002947  -0.003296
    10  C    0.003964  -0.006014  -0.018692  -0.022517  -0.017083  -0.014991
    11  C   -0.000364   0.004779   0.000608   0.000378   0.338482   0.008515
    12  N   -0.000067  -0.000009  -0.003516  -0.003637   0.001951   0.299353
    13  C    0.000004   0.000000   0.000433   0.000648   0.005337  -0.024966
    14  N   -0.000005  -0.000011  -0.000064  -0.000078  -0.020707   0.004501
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    30  H   -0.018607  -0.025384  -0.003632   0.002999   0.000053   0.000001
    31  H    0.440088  -0.018110  -0.001501  -0.001604   0.000004  -0.000002
    32  H   -0.018110   0.498380   0.002913  -0.003536   0.000283   0.000001
    33  H   -0.001501   0.002913   0.476214  -0.028971   0.000144   0.000228
    34  H   -0.001604  -0.003536  -0.028971   0.482494   0.000086   0.000272
    35  H    0.000004   0.000283   0.000144   0.000086   0.400138  -0.000054
    36  H   -0.000002   0.000001   0.000228   0.000272  -0.000054   0.355999
    37  H    0.000000   0.000000   0.000000   0.000000  -0.000050   0.001016
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    49  Co  -0.000136   0.001313   0.000676   0.000606   0.007261   0.000716
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000281   0.000000   0.000000   0.000000   0.000000   0.000000
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    16  C   -0.000004  -0.034866  -0.033683  -0.021988   0.368597   0.367065
    17  C   -0.000074  -0.004999  -0.006136   0.003841  -0.023009  -0.020811
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    19  N   -0.000035   0.000012   0.000015  -0.000072  -0.003805  -0.004004
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    21  N    0.000406  -0.000017   0.000008  -0.000004  -0.000057  -0.000070
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    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    36  H    0.001016   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.406054   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.498491  -0.023599  -0.018720   0.003016  -0.003567
    39  H    0.000000  -0.023599   0.495308  -0.018932  -0.003527   0.003011
    40  H    0.000000  -0.018720  -0.018932   0.445253  -0.001725  -0.001816
    41  H    0.000000   0.003016  -0.003527  -0.001725   0.482510  -0.030376
    42  H    0.000000  -0.003567   0.003011  -0.001816  -0.030376   0.488946
    43  H    0.000019  -0.000010   0.000078   0.000004   0.000092   0.000083
    44  H   -0.000001   0.000001   0.000002  -0.000002   0.000111   0.000440
    45  H    0.000012   0.000000   0.000000   0.000000   0.000000  -0.000001
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              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000  -0.000026  -0.000011   0.000000
     2  C    0.000000   0.000000   0.000000   0.000028   0.000013   0.000000
     3  C   -0.000015   0.000000   0.000001   0.000571   0.000138   0.000011
     4  C   -0.000010   0.000000  -0.000007  -0.001849   0.003852   0.000372
     5  N    0.000000   0.000000   0.000004   0.000013  -0.000099  -0.000001
     6  C   -0.000031   0.000011  -0.000215   0.000150  -0.000014  -0.000044
     7  N   -0.000034   0.000000   0.000034  -0.006980   0.001948   0.000771
     8  C    0.000001   0.000000   0.000000  -0.000023   0.000000  -0.000010
     9  C   -0.000004   0.000000   0.000000   0.000025   0.000000   0.000011
    10  C   -0.000063   0.000000   0.000000   0.000390   0.000010   0.000138
    11  C    0.000307   0.000000   0.000002  -0.001901   0.000380   0.003492
    12  N   -0.000049   0.000000   0.000000   0.000021  -0.000001  -0.000108
    13  C   -0.000094   0.000005  -0.000090   0.000037  -0.000046   0.000007
    14  N    0.000575   0.000000   0.000018  -0.007254   0.000814   0.002125
    15  C    0.001686   0.000097   0.000001   0.000000   0.000000   0.000000
    16  C   -0.002224  -0.003016  -0.000291   0.000000   0.000000   0.000000
    17  C   -0.011742  -0.013998  -0.003716  -0.000007   0.000000   0.000000
    18  C    0.339166   0.009068   0.005590   0.000260  -0.000005  -0.000006
    19  N    0.001742   0.299357  -0.019839  -0.000001   0.000000   0.000000
    20  C    0.005643  -0.026821   0.324748   0.000227  -0.000021  -0.000012
    21  N   -0.018620   0.004061  -0.011496  -0.005036   0.000064   0.000064
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000002  -0.000003   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000003   0.000000   0.000000  -0.000978  -0.000518  -0.000007
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000002  -0.000002  -0.000122   0.000010   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000003
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000019   0.000000   0.000000  -0.000898  -0.000010  -0.000422
    36  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000019  -0.000001   0.000012   0.000009   0.000000   0.000001
    38  H   -0.000010   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000078   0.000002   0.000000   0.000000   0.000000   0.000000
    40  H    0.000004  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000092   0.000111   0.000000   0.000000   0.000000   0.000000
    42  H    0.000083   0.000440  -0.000001   0.000000   0.000000   0.000000
    43  H    0.398213  -0.000052  -0.000051   0.000000   0.000000   0.000000
    44  H   -0.000052   0.358861   0.000769   0.000000   0.000000   0.000000
    45  H   -0.000051   0.000769   0.407444   0.000012   0.000001   0.000000
    46  O    0.000000   0.000000   0.000012   8.108083   0.262967   0.262881
    47  H    0.000000   0.000000   0.000001   0.262967   0.294996  -0.017845
    48  H    0.000000   0.000000   0.000000   0.262881  -0.017845   0.295055
    49  Co   0.003224   0.000727   0.008914   0.109373  -0.010010  -0.009716
              49
     1  C    0.001787
     2  C   -0.003075
     3  C   -0.003235
     4  C   -0.020114
     5  N   -0.000025
     6  C   -0.008380
     7  N    0.164422
     8  C    0.001811
     9  C   -0.003477
    10  C   -0.004204
    11  C   -0.018979
    12  N    0.000363
    13  C   -0.009970
    14  N    0.165725
    15  C    0.001017
    16  C   -0.002840
    17  C   -0.006043
    18  C   -0.010171
    19  N   -0.000298
    20  C   -0.027588
    21  N    0.208742
    22  H   -0.000133
    23  H    0.001254
    24  H    0.001290
    25  H    0.000629
    26  H    0.000563
    27  H    0.006513
    28  H    0.000802
    29  H    0.004052
    30  H    0.001266
    31  H   -0.000136
    32  H    0.001313
    33  H    0.000676
    34  H    0.000606
    35  H    0.007261
    36  H    0.000716
    37  H    0.004900
    38  H    0.000804
    39  H    0.000565
    40  H   -0.000091
    41  H    0.000477
    42  H    0.000369
    43  H    0.003224
    44  H    0.000727
    45  H    0.008914
    46  O    0.109373
    47  H   -0.010010
    48  H   -0.009716
    49  Co  15.767799
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000044   0.000028  -0.000028   0.000026  -0.000001  -0.000001
     2  C    0.000028  -0.000160  -0.000109   0.000059   0.000044  -0.000004
     3  C   -0.000028  -0.000109   0.000241   0.000127  -0.001023   0.000814
     4  C    0.000026   0.000059   0.000127   0.000156   0.000170  -0.000224
     5  N   -0.000001   0.000044  -0.001023   0.000170   0.000647   0.000498
     6  C   -0.000001  -0.000004   0.000814  -0.000224   0.000498  -0.003610
     7  N    0.000013  -0.000019  -0.000092   0.000602  -0.000132   0.000603
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000004   0.000000   0.000000
    11  C    0.000000   0.000000   0.000003  -0.000027   0.000000   0.000003
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000003   0.000000   0.000000
    14  N    0.000000   0.000000  -0.000004   0.000022   0.000000  -0.000010
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    18  C    0.000000   0.000000   0.000001  -0.000025   0.000003   0.000001
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000012
    20  C    0.000000   0.000000   0.000003  -0.000009   0.000003   0.000012
    21  N    0.000000   0.000000   0.000005  -0.000060   0.000006  -0.000146
    22  H    0.000002   0.000001  -0.000001   0.000001   0.000000   0.000000
    23  H    0.000009  -0.000007   0.000010  -0.000008   0.000000   0.000000
    24  H   -0.000001  -0.000004   0.000013  -0.000014   0.000000   0.000001
    25  H   -0.000003  -0.000022   0.000027   0.000007  -0.000003   0.000004
    26  H    0.000007   0.000044  -0.000023  -0.000025   0.000015   0.000005
    27  H    0.000008   0.000010  -0.000289   0.000435   0.000002  -0.000035
    28  H    0.000001   0.000005   0.000172  -0.000041   0.000277  -0.000155
    29  H    0.000000   0.000000   0.000035   0.000004   0.000118  -0.000029
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000001  -0.000011   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000008
    46  O    0.000000  -0.000001   0.000004  -0.000259   0.000000   0.000005
    47  H    0.000000   0.000000  -0.000012   0.000047   0.000002  -0.000010
    48  H    0.000000   0.000000   0.000000   0.000025   0.000000   0.000000
    49  Co  -0.000013  -0.000012   0.000332  -0.001951   0.000064   0.000023
               7          8          9         10         11         12
     1  C    0.000013   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C   -0.000019   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.000092   0.000000   0.000000   0.000000   0.000003   0.000000
     4  C    0.000602   0.000000   0.000000   0.000004  -0.000027   0.000000
     5  N   -0.000132   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000603   0.000000   0.000000   0.000000   0.000003   0.000000
     7  N   -0.018704   0.000000   0.000000  -0.000004   0.000002   0.000000
     8  C    0.000000  -0.000045   0.000034  -0.000031   0.000027   0.000000
     9  C    0.000000   0.000034  -0.000186  -0.000137   0.000063   0.000029
    10  C   -0.000004  -0.000031  -0.000137   0.000350   0.000359  -0.000886
    11  C    0.000002   0.000027   0.000063   0.000359  -0.000837   0.000180
    12  N    0.000000   0.000000   0.000029  -0.000886   0.000180   0.000301
    13  C   -0.000006  -0.000001  -0.000005   0.000626  -0.000125   0.000517
    14  N   -0.000330   0.000012  -0.000005  -0.000115   0.000606  -0.000224
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000004   0.000000   0.000000  -0.000001   0.000001   0.000001
    18  C   -0.000042   0.000000   0.000000  -0.000001  -0.000019   0.000006
    19  N    0.000009   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000069   0.000000   0.000000   0.000001  -0.000005   0.000001
    21  N    0.002243   0.000000   0.000000   0.000009  -0.000022   0.000002
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000207   0.000000   0.000000  -0.000001  -0.000009   0.000000
    28  H   -0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000130   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000010  -0.000007   0.000011  -0.000009   0.000000
    31  H    0.000000   0.000004   0.000001  -0.000002   0.000001   0.000000
    32  H    0.000000   0.000000  -0.000004   0.000013  -0.000013   0.000000
    33  H    0.000000  -0.000005  -0.000013   0.000027   0.000011   0.000000
    34  H    0.000000   0.000005   0.000044  -0.000019  -0.000024   0.000010
    35  H    0.000003   0.000004   0.000012  -0.000253   0.000392   0.000000
    36  H    0.000000   0.000001   0.000010   0.000146  -0.000052   0.000249
    37  H    0.000000   0.000000   0.000000   0.000031   0.000000   0.000086
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000003   0.000000   0.000000   0.000001  -0.000001  -0.000001
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000015   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000732   0.000000  -0.000001   0.000005  -0.000246  -0.000001
    47  H   -0.000197   0.000000   0.000000   0.000000   0.000024   0.000000
    48  H   -0.000033   0.000000   0.000000  -0.000017   0.000039   0.000003
    49  Co   0.000860  -0.000012  -0.000016   0.000322  -0.001810   0.000089
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000  -0.000004   0.000000   0.000000   0.000000   0.000001
     4  C    0.000003   0.000022   0.000000   0.000000   0.000000  -0.000025
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
     6  C    0.000000  -0.000010   0.000000   0.000001   0.000002   0.000001
     7  N   -0.000006  -0.000330   0.000000   0.000000  -0.000004  -0.000042
     8  C   -0.000001   0.000012   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000005  -0.000005   0.000000   0.000000   0.000000   0.000000
    10  C    0.000626  -0.000115   0.000000   0.000000  -0.000001  -0.000001
    11  C   -0.000125   0.000606   0.000000   0.000000   0.000001  -0.000019
    12  N    0.000517  -0.000224   0.000000   0.000000   0.000001   0.000006
    13  C   -0.003431   0.000550   0.000000   0.000002  -0.000002  -0.000008
    14  N    0.000550  -0.017337   0.000000   0.000000  -0.000012  -0.000166
    15  C    0.000000   0.000000  -0.000003   0.000039  -0.000036  -0.000018
    16  C    0.000002   0.000000   0.000039  -0.000093  -0.000112  -0.000051
    17  C   -0.000002  -0.000012  -0.000036  -0.000112  -0.000815   0.000650
    18  C   -0.000008  -0.000166  -0.000018  -0.000051   0.000650  -0.001560
    19  N   -0.000003   0.000008   0.000007  -0.000026  -0.000462   0.000310
    20  C    0.000017   0.000045   0.000004   0.000001   0.000505   0.000003
    21  N   -0.000151   0.002133   0.000009   0.000072   0.000300  -0.000132
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000005
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    33  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000003   0.000001   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000025   0.000209   0.000000   0.000000   0.000000   0.000001
    36  H   -0.000115  -0.000005   0.000000   0.000000   0.000000   0.000000
    37  H    0.000004   0.000116   0.000000   0.000000  -0.000001  -0.000005
    38  H    0.000000   0.000000   0.000004   0.000002  -0.000004   0.000002
    39  H    0.000000   0.000000   0.000001   0.000000   0.000002  -0.000001
    40  H    0.000000   0.000000   0.000009  -0.000001   0.000000   0.000001
    41  H    0.000000   0.000000  -0.000004   0.000019   0.000011   0.000004
    42  H    0.000000   0.000000  -0.000003  -0.000012   0.000025   0.000009
    43  H    0.000002   0.000016   0.000002  -0.000001   0.000000   0.000110
    44  H    0.000000   0.000000   0.000001   0.000009   0.000052  -0.000028
    45  H    0.000001  -0.000005   0.000000   0.000000  -0.000021   0.000001
    46  O    0.000010   0.000744   0.000000   0.000000   0.000000   0.000005
    47  H    0.000000  -0.000030   0.000000   0.000000   0.000000   0.000000
    48  H   -0.000015  -0.000210   0.000000   0.000000   0.000000   0.000000
    49  Co  -0.000039   0.001023   0.000003  -0.000045   0.000073  -0.000544
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.000002   0.000009  -0.000001
     2  C    0.000000   0.000000   0.000000   0.000001  -0.000007  -0.000004
     3  C    0.000000   0.000003   0.000005  -0.000001   0.000010   0.000013
     4  C    0.000000  -0.000009  -0.000060   0.000001  -0.000008  -0.000014
     5  N    0.000000   0.000003   0.000006   0.000000   0.000000   0.000000
     6  C   -0.000012   0.000012  -0.000146   0.000000   0.000000   0.000001
     7  N    0.000009   0.000069   0.002243   0.000000   0.000000  -0.000001
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000001   0.000009   0.000000   0.000000   0.000000
    11  C    0.000000  -0.000005  -0.000022   0.000000   0.000000   0.000000
    12  N    0.000000   0.000001   0.000002   0.000000   0.000000   0.000000
    13  C   -0.000003   0.000017  -0.000151   0.000000   0.000000   0.000000
    14  N    0.000008   0.000045   0.002133   0.000000   0.000000   0.000000
    15  C    0.000007   0.000004   0.000009   0.000000   0.000000   0.000000
    16  C   -0.000026   0.000001   0.000072   0.000000   0.000000   0.000000
    17  C   -0.000462   0.000505   0.000300   0.000000   0.000000   0.000000
    18  C    0.000310   0.000003  -0.000132   0.000000   0.000000   0.000000
    19  N    0.000143  -0.000252  -0.000642   0.000000   0.000000   0.000000
    20  C   -0.000252  -0.003530   0.002010   0.000000   0.000000   0.000000
    21  N   -0.000642   0.002010  -0.025091   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000013  -0.000004  -0.000004
    23  H    0.000000   0.000000   0.000000  -0.000004  -0.000006   0.000002
    24  H    0.000000   0.000000   0.000000  -0.000004   0.000002   0.000008
    25  H    0.000000   0.000000   0.000000  -0.000002   0.000001   0.000000
    26  H    0.000000   0.000000   0.000000  -0.000004  -0.000001   0.000002
    27  H    0.000000   0.000000  -0.000008   0.000000  -0.000003  -0.000004
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000001  -0.000010  -0.000018   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000007   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000001  -0.000003  -0.000002   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H   -0.000004  -0.000007   0.000003   0.000000   0.000000   0.000000
    42  H    0.000004   0.000002   0.000001   0.000000   0.000000   0.000000
    43  H   -0.000001  -0.000010   0.000109   0.000000   0.000000   0.000000
    44  H    0.000262  -0.000001  -0.000050   0.000000   0.000000   0.000000
    45  H   -0.000154   0.000224   0.000136   0.000000   0.000000   0.000000
    46  O    0.000000  -0.000015  -0.000149   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    49  Co   0.000367  -0.000908   0.003339   0.000000   0.000002   0.000004
              25         26         27         28         29         30
     1  C   -0.000003   0.000007   0.000008   0.000001   0.000000   0.000000
     2  C   -0.000022   0.000044   0.000010   0.000005   0.000000   0.000000
     3  C    0.000027  -0.000023  -0.000289   0.000172   0.000035   0.000000
     4  C    0.000007  -0.000025   0.000435  -0.000041   0.000004   0.000000
     5  N   -0.000003   0.000015   0.000002   0.000277   0.000118   0.000000
     6  C    0.000004   0.000005  -0.000035  -0.000155  -0.000029   0.000000
     7  N    0.000000   0.000002   0.000207  -0.000006   0.000130   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000010
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000007
    10  C    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000011
    11  C    0.000000   0.000000  -0.000009   0.000000   0.000000  -0.000009
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000  -0.000010   0.000000
    21  N    0.000000   0.000000  -0.000008   0.000000  -0.000018   0.000000
    22  H   -0.000002  -0.000004   0.000000   0.000000   0.000000   0.000000
    23  H    0.000001  -0.000001  -0.000003   0.000000   0.000000   0.000000
    24  H    0.000000   0.000002  -0.000004   0.000000   0.000000   0.000000
    25  H   -0.000030   0.000001   0.000000   0.000003   0.000000   0.000000
    26  H    0.000001  -0.000036   0.000000   0.000006   0.000000   0.000000
    27  H    0.000000   0.000000   0.000603   0.000000   0.000000   0.000000
    28  H    0.000003   0.000006   0.000000  -0.000489  -0.000018   0.000000
    29  H    0.000000   0.000000   0.000000  -0.000018  -0.000027   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000005
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000003
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000009   0.000000   0.000000  -0.000003
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    46  O    0.000000   0.000000  -0.000087   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000017   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
    49  Co   0.000001   0.000004  -0.000384  -0.000014  -0.000084   0.000003
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000  -0.000011   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
     8  C    0.000004   0.000000  -0.000005   0.000005   0.000004   0.000001
     9  C    0.000001  -0.000004  -0.000013   0.000044   0.000012   0.000010
    10  C   -0.000002   0.000013   0.000027  -0.000019  -0.000253   0.000146
    11  C    0.000001  -0.000013   0.000011  -0.000024   0.000392  -0.000052
    12  N    0.000000   0.000000   0.000000   0.000010   0.000000   0.000249
    13  C    0.000000   0.000000   0.000003   0.000003  -0.000025  -0.000115
    14  N    0.000000  -0.000001   0.000000   0.000001   0.000209  -0.000005
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000007   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000009   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.000003   0.000002   0.000001   0.000000  -0.000003   0.000000
    31  H    0.000010  -0.000004  -0.000002  -0.000004   0.000000   0.000000
    32  H   -0.000004   0.000004   0.000000   0.000001  -0.000003   0.000000
    33  H   -0.000002   0.000000  -0.000039  -0.000003   0.000000   0.000004
    34  H   -0.000004   0.000001  -0.000003  -0.000009  -0.000001   0.000006
    35  H    0.000000  -0.000003   0.000000  -0.000001   0.000575   0.000000
    36  H    0.000000   0.000000   0.000004   0.000006   0.000000  -0.000431
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000015
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000069   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000016   0.000000
    49  Co   0.000000   0.000003   0.000000   0.000004  -0.000330  -0.000019
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000031   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N    0.000086   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N    0.000116   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000004   0.000001   0.000009  -0.000004  -0.000003
    16  C    0.000000   0.000002   0.000000  -0.000001   0.000019  -0.000012
    17  C   -0.000001  -0.000004   0.000002   0.000000   0.000011   0.000025
    18  C   -0.000005   0.000002  -0.000001   0.000001   0.000004   0.000009
    19  N   -0.000001   0.000000   0.000000   0.000000  -0.000004   0.000004
    20  C   -0.000003   0.000000   0.000000   0.000000  -0.000007   0.000002
    21  N   -0.000002   0.000001   0.000000   0.000000   0.000003   0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000015   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000  -0.000006   0.000001  -0.000002   0.000000   0.000000
    39  H    0.000000   0.000001  -0.000005  -0.000001   0.000000   0.000000
    40  H    0.000000  -0.000002  -0.000001  -0.000004  -0.000001  -0.000001
    41  H    0.000000   0.000000   0.000000  -0.000001  -0.000005  -0.000009
    42  H    0.000000   0.000000   0.000000  -0.000001  -0.000009  -0.000043
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000007   0.000007
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Co  -0.000094   0.000000   0.000001   0.000000   0.000001   0.000000
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000004  -0.000012   0.000000
     4  C    0.000000   0.000000   0.000000  -0.000259   0.000047   0.000025
     5  N    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
     6  C    0.000000   0.000000   0.000008   0.000005  -0.000010   0.000000
     7  N    0.000003   0.000000  -0.000015   0.000732  -0.000197  -0.000033
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    10  C    0.000001   0.000000   0.000000   0.000005   0.000000  -0.000017
    11  C   -0.000001   0.000000   0.000000  -0.000246   0.000024   0.000039
    12  N   -0.000001   0.000000   0.000000  -0.000001   0.000000   0.000003
    13  C    0.000002   0.000000   0.000001   0.000010   0.000000  -0.000015
    14  N    0.000016   0.000000  -0.000005   0.000744  -0.000030  -0.000210
    15  C    0.000002   0.000001   0.000000   0.000000   0.000000   0.000000
    16  C   -0.000001   0.000009   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000052  -0.000021   0.000000   0.000000   0.000000
    18  C    0.000110  -0.000028   0.000001   0.000005   0.000000   0.000000
    19  N   -0.000001   0.000262  -0.000154   0.000000   0.000000   0.000000
    20  C   -0.000010  -0.000001   0.000224  -0.000015   0.000000   0.000000
    21  N    0.000109  -0.000050   0.000136  -0.000149  -0.000001  -0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000  -0.000087   0.000017   0.000002
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000  -0.000069   0.000001   0.000016
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000007   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000007   0.000000   0.000000   0.000000   0.000000
    43  H    0.000208   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000  -0.000513  -0.000009   0.000000   0.000000   0.000000
    45  H    0.000000  -0.000009   0.000537   0.000001   0.000000   0.000000
    46  O    0.000000   0.000000   0.000001  -0.004344   0.000202   0.000223
    47  H    0.000000   0.000000   0.000000   0.000202  -0.000423   0.000145
    48  H    0.000000   0.000000   0.000000   0.000223   0.000145  -0.000439
    49  Co  -0.000098  -0.000012  -0.000215  -0.000475  -0.000283  -0.000290
              49
     1  C   -0.000013
     2  C   -0.000012
     3  C    0.000332
     4  C   -0.001951
     5  N    0.000064
     6  C    0.000023
     7  N    0.000860
     8  C   -0.000012
     9  C   -0.000016
    10  C    0.000322
    11  C   -0.001810
    12  N    0.000089
    13  C   -0.000039
    14  N    0.001023
    15  C    0.000003
    16  C   -0.000045
    17  C    0.000073
    18  C   -0.000544
    19  N    0.000367
    20  C   -0.000908
    21  N    0.003339
    22  H    0.000000
    23  H    0.000002
    24  H    0.000004
    25  H    0.000001
    26  H    0.000004
    27  H   -0.000384
    28  H   -0.000014
    29  H   -0.000084
    30  H    0.000003
    31  H    0.000000
    32  H    0.000003
    33  H    0.000000
    34  H    0.000004
    35  H   -0.000330
    36  H   -0.000019
    37  H   -0.000094
    38  H    0.000000
    39  H    0.000001
    40  H    0.000000
    41  H    0.000001
    42  H    0.000000
    43  H   -0.000098
    44  H   -0.000012
    45  H   -0.000215
    46  O   -0.000475
    47  H   -0.000283
    48  H   -0.000290
    49  Co   1.057205
 Mulliken charges and spin densities:
               1          2
     1  C   -0.611845   0.000003
     2  C   -0.421882  -0.000147
     3  C    0.322179   0.000206
     4  C   -0.249469  -0.000967
     5  N   -0.372583   0.000690
     6  C   -0.096955  -0.002256
     7  N   -0.294170  -0.014109
     8  C   -0.611523   0.000004
     9  C   -0.422431  -0.000182
    10  C    0.322487   0.000436
    11  C   -0.245870  -0.001487
    12  N   -0.373811   0.000362
    13  C   -0.096785  -0.002187
    14  N   -0.298102  -0.012966
    15  C   -0.608322   0.000015
    16  C   -0.425572  -0.000199
    17  C    0.339001   0.000152
    18  C   -0.271638  -0.001496
    19  N   -0.379017  -0.000448
    20  C   -0.067713  -0.001849
    21  N   -0.270124  -0.016102
    22  H    0.251830   0.000002
    23  H    0.200363  -0.000003
    24  H    0.206166   0.000001
    25  H    0.245600  -0.000018
    26  H    0.240782  -0.000004
    27  H    0.287353   0.000472
    28  H    0.372719  -0.000260
    29  H    0.282507   0.000098
    30  H    0.201047  -0.000002
    31  H    0.251949   0.000002
    32  H    0.205665  -0.000001
    33  H    0.245720  -0.000015
    34  H    0.240708   0.000015
    35  H    0.285776   0.000517
    36  H    0.372610  -0.000222
    37  H    0.288539   0.000119
    38  H    0.204394  -0.000004
    39  H    0.206907  -0.000004
    40  H    0.247397   0.000000
    41  H    0.243012   0.000014
    42  H    0.235243  -0.000020
    43  H    0.282142   0.000339
    44  H    0.370379  -0.000276
    45  H    0.288276   0.000493
    46  O   -0.720108  -0.003715
    47  H    0.463401  -0.000518
    48  H    0.463244  -0.000551
    49  Co   0.670523   1.056072
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.046514   0.000002
     2  C    0.064499  -0.000168
     3  C    0.322179   0.000206
     4  C    0.037884  -0.000496
     5  N    0.000135   0.000430
     6  C    0.185552  -0.002159
     7  N   -0.294170  -0.014109
     8  C    0.047137   0.000002
     9  C    0.063997  -0.000183
    10  C    0.322487   0.000436
    11  C    0.039906  -0.000969
    12  N   -0.001201   0.000141
    13  C    0.191754  -0.002068
    14  N   -0.298102  -0.012966
    15  C    0.050376   0.000007
    16  C    0.052683  -0.000206
    17  C    0.339001   0.000152
    18  C    0.010504  -0.001157
    19  N   -0.008637  -0.000724
    20  C    0.220563  -0.001356
    21  N   -0.270124  -0.016102
    46  O    0.206538  -0.004784
    49  Co   0.670523   1.056072
 Electronic spatial extent (au):  <R**2>=           9742.8091
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0345    Y=             -1.6691    Z=             -4.2838  Tot=              4.5976
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -36.6158   YY=            -52.4194   ZZ=           -111.6818
   XY=              7.8982   XZ=             -1.6609   YZ=              2.6755
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.2898   YY=             14.4863   ZZ=            -44.7761
   XY=              7.8982   XZ=             -1.6609   YZ=              2.6755
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -111.5157  YYY=            -84.3584  ZZZ=            -62.2241  XYY=            106.1469
  XXY=             22.6967  XXZ=             11.9243  XZZ=             -1.7282  YZZ=             -3.5627
  YYZ=            -22.5346  XYZ=             -6.5360
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3851.7659 YYYY=          -3777.5573 ZZZZ=          -1376.4102 XXXY=            412.6244
 XXXZ=           -252.6936 YYYX=            -60.3643 YYYZ=            110.8293 ZZZX=             39.4691
 ZZZY=            -55.5888 XXYY=          -1238.3564 XXZZ=          -1070.0126 YYZZ=           -847.0884
 XXYZ=             22.1244 YYXZ=            130.1554 ZZXY=            -87.5895
 N-N= 2.197226711067D+03 E-N=-6.999453328170D+03  KE= 1.071806681707D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00001      -0.00665      -0.00237      -0.00222
     2  C(13)             -0.00005      -0.05351      -0.01909      -0.01785
     3  C(13)              0.00006       0.06992       0.02495       0.02332
     4  C(13)              0.00156       1.75476       0.62614       0.58533
     5  N(14)             -0.00059      -0.19179      -0.06844      -0.06398
     6  C(13)             -0.00152      -1.71113      -0.61057      -0.57077
     7  N(14)             -0.02204      -7.12130      -2.54106      -2.37541
     8  C(13)             -0.00001      -0.00651      -0.00232      -0.00217
     9  C(13)             -0.00007      -0.07473      -0.02666      -0.02493
    10  C(13)              0.00012       0.13039       0.04653       0.04349
    11  C(13)              0.00115       1.29297       0.46136       0.43129
    12  N(14)             -0.00057      -0.18455      -0.06585      -0.06156
    13  C(13)             -0.00111      -1.24284      -0.44348      -0.41457
    14  N(14)             -0.02085      -6.73737      -2.40406      -2.24734
    15  C(13)              0.00001       0.01026       0.00366       0.00342
    16  C(13)             -0.00007      -0.07886      -0.02814      -0.02630
    17  C(13)             -0.00008      -0.09268      -0.03307      -0.03092
    18  C(13)              0.00069       0.78122       0.27876       0.26059
    19  N(14)             -0.00059      -0.19056      -0.06800      -0.06356
    20  C(13)             -0.00102      -1.15127      -0.41080      -0.38402
    21  N(14)             -0.02815      -9.09641      -3.24583      -3.03424
    22  H(1)               0.00000       0.00098       0.00035       0.00033
    23  H(1)               0.00000      -0.00275      -0.00098      -0.00092
    24  H(1)               0.00000       0.00287       0.00102       0.00096
    25  H(1)              -0.00001      -0.03776      -0.01347      -0.01260
    26  H(1)               0.00000      -0.00331      -0.00118      -0.00110
    27  H(1)               0.00026       1.17540       0.41941       0.39207
    28  H(1)              -0.00009      -0.42148      -0.15039      -0.14059
    29  H(1)               0.00006       0.27075       0.09661       0.09031
    30  H(1)               0.00000      -0.00028      -0.00010      -0.00009
    31  H(1)               0.00000       0.00032       0.00011       0.00011
    32  H(1)               0.00000       0.00077       0.00027       0.00026
    33  H(1)              -0.00001      -0.02592      -0.00925      -0.00865
    34  H(1)               0.00001       0.04148       0.01480       0.01384
    35  H(1)               0.00029       1.28255       0.45764       0.42781
    36  H(1)              -0.00008      -0.35232      -0.12572      -0.11752
    37  H(1)               0.00006       0.28851       0.10295       0.09624
    38  H(1)               0.00000      -0.00533      -0.00190      -0.00178
    39  H(1)               0.00000      -0.00564      -0.00201      -0.00188
    40  H(1)               0.00000      -0.00946      -0.00338      -0.00316
    41  H(1)               0.00001       0.04159       0.01484       0.01387
    42  H(1)              -0.00001      -0.04430      -0.01581      -0.01478
    43  H(1)               0.00021       0.93210       0.33260       0.31091
    44  H(1)              -0.00011      -0.47868      -0.17081      -0.15967
    45  H(1)               0.00025       1.11294       0.39712       0.37124
    46  O(17)             -0.00922       5.58722       1.99366       1.86370
    47  H(1)              -0.00024      -1.06333      -0.37942      -0.35469
    48  H(1)              -0.00025      -1.11228      -0.39689      -0.37102
    49  Co(59)             0.00000       0.00083       0.00030       0.00028
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000751     -0.000597     -0.000154
     2   Atom        0.001182     -0.000818     -0.000365
     3   Atom        0.002821     -0.001779     -0.001042
     4   Atom        0.011358     -0.007280     -0.004078
     5   Atom        0.002664     -0.000537     -0.002127
     6   Atom        0.006302     -0.001778     -0.004524
     7   Atom       -0.001440      0.001429      0.000011
     8   Atom       -0.000497      0.000752     -0.000256
     9   Atom        0.000046      0.000422     -0.000468
    10   Atom        0.000996      0.000199     -0.001195
    11   Atom        0.000664      0.003613     -0.004277
    12   Atom        0.001442      0.000751     -0.002192
    13   Atom        0.007530     -0.002754     -0.004776
    14   Atom        0.010346     -0.009699     -0.000647
    15   Atom       -0.000238      0.000070      0.000168
    16   Atom       -0.000268      0.000489     -0.000221
    17   Atom       -0.000646      0.001884     -0.001238
    18   Atom       -0.001888      0.003462     -0.001574
    19   Atom       -0.000640      0.001723     -0.001083
    20   Atom       -0.004120      0.008498     -0.004379
    21   Atom       -0.000502     -0.004925      0.005427
    22   Atom        0.000414     -0.000335     -0.000079
    23   Atom        0.000810     -0.000321     -0.000489
    24   Atom        0.000356     -0.000681      0.000326
    25   Atom        0.001130     -0.000637     -0.000493
    26   Atom        0.000803     -0.000681     -0.000122
    27   Atom        0.004330     -0.001908     -0.002422
    28   Atom        0.001530     -0.000552     -0.000978
    29   Atom        0.001614      0.001460     -0.003074
    30   Atom       -0.000777      0.001324     -0.000547
    31   Atom       -0.000300      0.000438     -0.000138
    32   Atom       -0.000721      0.000523      0.000198
    33   Atom        0.000099      0.000464     -0.000564
    34   Atom        0.000238      0.000025     -0.000262
    35   Atom       -0.005067      0.007698     -0.002631
    36   Atom        0.001650     -0.000602     -0.001048
    37   Atom        0.006553     -0.003579     -0.002974
    38   Atom        0.000053     -0.000215      0.000162
    39   Atom       -0.000501      0.000001      0.000500
    40   Atom       -0.000145      0.000061      0.000084
    41   Atom       -0.000468      0.000708     -0.000240
    42   Atom       -0.000078      0.000464     -0.000386
    43   Atom       -0.001874     -0.001321      0.003195
    44   Atom       -0.000676      0.001778     -0.001103
    45   Atom       -0.004180      0.006942     -0.002762
    46   Atom       -0.012179     -0.004048      0.016228
    47   Atom        0.001292      0.001722     -0.003014
    48   Atom       -0.008304      0.010939     -0.002635
    49   Atom       -1.255546     -0.898697      2.154243
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000632     -0.001010      0.000407
     2   Atom       -0.000196     -0.000935      0.000093
     3   Atom        0.000418     -0.002145     -0.000564
     4   Atom       -0.001786     -0.003830      0.000129
     5   Atom        0.000094      0.001609     -0.001575
     6   Atom        0.005188     -0.001753      0.000611
     7   Atom        0.010735      0.005719     -0.000416
     8   Atom        0.000738      0.000427      0.000929
     9   Atom        0.001032      0.000517      0.000608
    10   Atom        0.002278      0.001768      0.000744
    11   Atom        0.009098      0.002168      0.002301
    12   Atom        0.001405     -0.000138     -0.001461
    13   Atom        0.004284     -0.000207      0.001242
    14   Atom       -0.000267     -0.004353     -0.003874
    15   Atom       -0.000569      0.000587     -0.000765
    16   Atom       -0.000675      0.000422     -0.000727
    17   Atom       -0.001157      0.000729     -0.001429
    18   Atom       -0.005290      0.002885     -0.004604
    19   Atom       -0.001959      0.000721      0.000095
    20   Atom       -0.005832      0.000292     -0.000649
    21   Atom        0.004331     -0.000487      0.001254
    22   Atom       -0.000372     -0.000600      0.000248
    23   Atom       -0.001043     -0.000860      0.000516
    24   Atom       -0.000647     -0.001318      0.000631
    25   Atom       -0.000159     -0.000553      0.000056
    26   Atom        0.000089     -0.000904     -0.000035
    27   Atom       -0.006543     -0.006371      0.003822
    28   Atom        0.001184     -0.000503     -0.000287
    29   Atom        0.005102      0.000355      0.000322
    30   Atom        0.000605      0.000241      0.000907
    31   Atom        0.000415      0.000251      0.000559
    32   Atom        0.000627      0.000553      0.001317
    33   Atom        0.000914      0.000268      0.000340
    34   Atom        0.000808      0.000595      0.000546
    35   Atom        0.003557      0.001894      0.006922
    36   Atom        0.001130      0.000256      0.000069
    37   Atom        0.000389     -0.001524     -0.000077
    38   Atom       -0.000639      0.000824     -0.000673
    39   Atom       -0.000426      0.000546     -0.000960
    40   Atom       -0.000347      0.000352     -0.000473
    41   Atom       -0.000481      0.000243     -0.000680
    42   Atom       -0.000758      0.000352     -0.000469
    43   Atom       -0.002989      0.004574     -0.004912
    44   Atom       -0.001092      0.000019     -0.000052
    45   Atom       -0.002502     -0.001067      0.004771
    46   Atom       -0.004663      0.002518     -0.003326
    47   Atom       -0.009904      0.005989     -0.006039
    48   Atom       -0.001435      0.000694     -0.008804
    49   Atom       -0.124232     -0.251134      0.861775
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0008    -0.114    -0.041    -0.038  0.2911  0.9475 -0.1323
     1 C(13)  Bbb    -0.0008    -0.108    -0.039    -0.036  0.5304 -0.0447  0.8465
              Bcc     0.0017     0.222     0.079     0.074  0.7962 -0.3166 -0.5156
 
              Baa    -0.0008    -0.112    -0.040    -0.037  0.0728  0.9960 -0.0515
     2 C(13)  Bbb    -0.0008    -0.108    -0.039    -0.036  0.4269  0.0155  0.9042
              Bcc     0.0016     0.220     0.079     0.073  0.9014 -0.0878 -0.4240
 
              Baa    -0.0023    -0.305    -0.109    -0.102  0.2595  0.6233  0.7377
     3 C(13)  Bbb    -0.0016    -0.211    -0.075    -0.070 -0.3357  0.7744 -0.5363
              Bcc     0.0038     0.516     0.184     0.172  0.9055  0.1085 -0.4102
 
              Baa    -0.0075    -1.002    -0.358    -0.334  0.1119  0.9897  0.0888
     4 C(13)  Bbb    -0.0049    -0.664    -0.237    -0.221  0.2157 -0.1114  0.9701
              Bcc     0.0124     1.666     0.594     0.556  0.9700 -0.0894 -0.2260
 
              Baa    -0.0034    -0.132    -0.047    -0.044 -0.2319  0.4703  0.8515
     5 N(14)  Bbb     0.0002     0.009     0.003     0.003  0.2430  0.8756 -0.4174
              Bcc     0.0032     0.123     0.044     0.041  0.9419 -0.1101  0.3173
 
              Baa    -0.0058    -0.779    -0.278    -0.260  0.3500 -0.5643  0.7477
     6 C(13)  Bbb    -0.0032    -0.424    -0.151    -0.141 -0.2653  0.7058  0.6569
              Bcc     0.0090     1.203     0.429     0.401  0.8984  0.4283 -0.0973
 
              Baa    -0.0126    -0.485    -0.173    -0.162  0.7371 -0.5757 -0.3540
     7 N(14)  Bbb     0.0007     0.025     0.009     0.008  0.0672 -0.4588  0.8860
              Bcc     0.0119     0.459     0.164     0.153  0.6725  0.6768  0.2995
 
              Baa    -0.0008    -0.113    -0.040    -0.038  0.8867 -0.4559  0.0769
     8 C(13)  Bbb    -0.0008    -0.108    -0.039    -0.036 -0.2775 -0.3918  0.8772
              Bcc     0.0016     0.221     0.079     0.074  0.3698  0.7992  0.4739
 
              Baa    -0.0008    -0.110    -0.039    -0.037  0.7960 -0.5819 -0.1665
     9 C(13)  Bbb    -0.0008    -0.104    -0.037    -0.035 -0.0912 -0.3872  0.9175
              Bcc     0.0016     0.214     0.076     0.071  0.5983  0.7152  0.3613
 
              Baa    -0.0023    -0.315    -0.112    -0.105 -0.6088  0.3346  0.7193
    10 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057 -0.2900  0.7501 -0.5944
              Bcc     0.0036     0.485     0.173     0.162  0.7384  0.5705  0.3596
 
              Baa    -0.0071    -0.951    -0.339    -0.317  0.7674 -0.6373 -0.0701
    11 C(13)  Bbb    -0.0049    -0.655    -0.234    -0.218 -0.0692 -0.1911  0.9791
              Bcc     0.0120     1.606     0.573     0.536  0.6374  0.7465  0.1908
 
              Baa    -0.0028    -0.109    -0.039    -0.037 -0.1055  0.4102  0.9059
    12 N(14)  Bbb     0.0001     0.003     0.001     0.001  0.6844 -0.6309  0.3654
              Bcc     0.0028     0.107     0.038     0.036  0.7214  0.6586 -0.2142
 
              Baa    -0.0058    -0.779    -0.278    -0.260  0.2057 -0.6029  0.7708
    13 C(13)  Bbb    -0.0033    -0.440    -0.157    -0.147 -0.2734  0.7209  0.6369
              Bcc     0.0091     1.219     0.435     0.407  0.9396  0.3418  0.0166
 
              Baa    -0.0113    -0.435    -0.155    -0.145  0.0862  0.9243  0.3719
    14 N(14)  Bbb    -0.0006    -0.024    -0.009    -0.008  0.3333 -0.3786  0.8635
              Bcc     0.0119     0.459     0.164     0.153  0.9389  0.0495 -0.3407
 
              Baa    -0.0007    -0.090    -0.032    -0.030  0.8071  0.5898 -0.0268
    15 C(13)  Bbb    -0.0006    -0.086    -0.031    -0.029 -0.3632  0.5318  0.7650
              Bcc     0.0013     0.177     0.063     0.059  0.4654 -0.6077  0.6435
 
              Baa    -0.0007    -0.091    -0.032    -0.030  0.0052  0.5317  0.8469
    16 C(13)  Bbb    -0.0007    -0.089    -0.032    -0.030  0.8959  0.3738 -0.2402
              Bcc     0.0013     0.180     0.064     0.060 -0.4443  0.7600 -0.4744
 
              Baa    -0.0019    -0.252    -0.090    -0.084 -0.3032  0.2556  0.9180
    17 C(13)  Bbb    -0.0011    -0.143    -0.051    -0.048  0.8858  0.4309  0.1726
              Bcc     0.0029     0.395     0.141     0.132 -0.3514  0.8655 -0.3570
 
              Baa    -0.0051    -0.690    -0.246    -0.230  0.8611  0.5066 -0.0426
    18 C(13)  Bbb    -0.0043    -0.572    -0.204    -0.191 -0.1923  0.4020  0.8952
              Bcc     0.0094     1.262     0.450     0.421 -0.4706  0.7627 -0.4436
 
              Baa    -0.0022    -0.084    -0.030    -0.028  0.7511  0.3910 -0.5319
    19 N(14)  Bbb    -0.0007    -0.026    -0.009    -0.009  0.4316  0.3189  0.8438
              Bcc     0.0028     0.110     0.039     0.037 -0.4995  0.8634 -0.0708
 
              Baa    -0.0064    -0.859    -0.307    -0.287  0.9313  0.3637 -0.0178
    20 C(13)  Bbb    -0.0044    -0.592    -0.211    -0.197 -0.0004  0.0500  0.9987
              Bcc     0.0108     1.451     0.518     0.484 -0.3641  0.9302 -0.0468
 
              Baa    -0.0077    -0.297    -0.106    -0.099 -0.5174  0.8498 -0.1003
    21 N(14)  Bbb     0.0021     0.082     0.029     0.027  0.8557  0.5129 -0.0689
              Bcc     0.0056     0.215     0.077     0.072  0.0071  0.1215  0.9926
 
              Baa    -0.0005    -0.261    -0.093    -0.087  0.3724  0.9279 -0.0154
    22 H(1)   Bbb    -0.0005    -0.257    -0.092    -0.086  0.4937 -0.1841  0.8499
              Bcc     0.0010     0.517     0.185     0.173  0.7858 -0.3241 -0.5267
 
              Baa    -0.0009    -0.503    -0.179    -0.168  0.4662  0.8773 -0.1142
    23 H(1)   Bbb    -0.0009    -0.490    -0.175    -0.163  0.3984 -0.0929  0.9125
              Bcc     0.0019     0.992     0.354     0.331  0.7899 -0.4709 -0.3928
 
              Baa    -0.0010    -0.529    -0.189    -0.177  0.4878  0.8700  0.0717
    24 H(1)   Bbb    -0.0010    -0.520    -0.186    -0.174  0.5553 -0.3726  0.7435
              Bcc     0.0020     1.050     0.375     0.350  0.6736 -0.3228 -0.6649
 
              Baa    -0.0007    -0.356    -0.127    -0.119  0.2377 -0.3972  0.8864
    25 H(1)   Bbb    -0.0006    -0.346    -0.124    -0.116  0.1930  0.9137  0.3577
              Bcc     0.0013     0.702     0.250     0.234  0.9520 -0.0861 -0.2939
 
              Baa    -0.0007    -0.372    -0.133    -0.124 -0.3374  0.8094 -0.4807
    26 H(1)   Bbb    -0.0007    -0.354    -0.126    -0.118  0.3997  0.5855  0.7053
              Bcc     0.0014     0.726     0.259     0.242  0.8523  0.0459 -0.5211
 
              Baa    -0.0063    -3.351    -1.196    -1.118  0.6039  0.2389  0.7605
    27 H(1)   Bbb    -0.0059    -3.172    -1.132    -1.058  0.2512  0.8484 -0.4660
              Bcc     0.0122     6.523     2.328     2.176  0.7565 -0.4725 -0.4523
 
              Baa    -0.0011    -0.608    -0.217    -0.203 -0.1842  0.7062  0.6837
    28 H(1)   Bbb    -0.0010    -0.551    -0.197    -0.184  0.4062 -0.5787  0.7072
              Bcc     0.0022     1.158     0.413     0.386  0.8950  0.4080 -0.1802
 
              Baa    -0.0036    -1.903    -0.679    -0.635 -0.7026  0.7104  0.0419
    29 H(1)   Bbb    -0.0031    -1.652    -0.590    -0.551 -0.0055 -0.0644  0.9979
              Bcc     0.0067     3.555     1.269     1.186  0.7116  0.7009  0.0491
 
              Baa    -0.0009    -0.501    -0.179    -0.167  0.9574 -0.2817  0.0638
    30 H(1)   Bbb    -0.0009    -0.488    -0.174    -0.163 -0.1601 -0.3335  0.9291
              Bcc     0.0019     0.989     0.353     0.330  0.2405  0.8997  0.3644
 
              Baa    -0.0005    -0.259    -0.093    -0.086  0.9210 -0.3871 -0.0431
    31 H(1)   Bbb    -0.0005    -0.255    -0.091    -0.085 -0.1537 -0.4628  0.8730
              Bcc     0.0010     0.515     0.184     0.172  0.3579  0.7975  0.4858
 
              Baa    -0.0010    -0.524    -0.187    -0.175  0.9514 -0.2748 -0.1389
    32 H(1)   Bbb    -0.0010    -0.516    -0.184    -0.172 -0.0744 -0.6429  0.7624
              Bcc     0.0019     1.040     0.371     0.347  0.2988  0.7150  0.6321
 
              Baa    -0.0007    -0.356    -0.127    -0.119  0.1954 -0.4234  0.8846
    33 H(1)   Bbb    -0.0006    -0.345    -0.123    -0.115  0.7622 -0.5020 -0.4087
              Bcc     0.0013     0.701     0.250     0.234  0.6171  0.7541  0.2246
 
              Baa    -0.0007    -0.370    -0.132    -0.123 -0.3969  0.7950 -0.4588
    34 H(1)   Bbb    -0.0007    -0.350    -0.125    -0.117 -0.6277  0.1296  0.7676
              Bcc     0.0014     0.720     0.257     0.240  0.6697  0.5926  0.4476
 
              Baa    -0.0062    -3.288    -1.173    -1.097 -0.5181 -0.2720  0.8109
    35 H(1)   Bbb    -0.0060    -3.175    -1.133    -1.059  0.8243 -0.4118  0.3885
              Bcc     0.0121     6.464     2.306     2.156  0.2283  0.8697  0.4376
 
              Baa    -0.0011    -0.589    -0.210    -0.197 -0.3270  0.6391  0.6962
    36 H(1)   Bbb    -0.0010    -0.553    -0.197    -0.184  0.2130 -0.6679  0.7132
              Bcc     0.0021     1.142     0.408     0.381  0.9207  0.3814  0.0823
 
              Baa    -0.0036    -1.918    -0.684    -0.640 -0.0310  0.9984  0.0480
    37 H(1)   Bbb    -0.0032    -1.713    -0.611    -0.571  0.1557 -0.0426  0.9869
              Bcc     0.0068     3.631     1.296     1.211  0.9873  0.0381 -0.1541
 
              Baa    -0.0007    -0.391    -0.140    -0.131  0.5595  0.8224  0.1033
    38 H(1)   Bbb    -0.0007    -0.383    -0.137    -0.128 -0.5739  0.2944  0.7642
              Bcc     0.0015     0.774     0.276     0.258  0.5980 -0.4868  0.6367
 
              Baa    -0.0007    -0.397    -0.142    -0.133  0.7251  0.6614  0.1921
    39 H(1)   Bbb    -0.0007    -0.394    -0.141    -0.132 -0.6048  0.4781  0.6368
              Bcc     0.0015     0.792     0.282     0.264  0.3294 -0.5779  0.7467
 
              Baa    -0.0004    -0.215    -0.077    -0.072  0.7150  0.6834  0.1470
    40 H(1)   Bbb    -0.0004    -0.213    -0.076    -0.071 -0.5244  0.3853  0.7594
              Bcc     0.0008     0.429     0.153     0.143  0.4623 -0.6201  0.6338
 
              Baa    -0.0006    -0.341    -0.122    -0.114  0.9415  0.3371  0.0016
    41 H(1)   Bbb    -0.0006    -0.317    -0.113    -0.106 -0.1498  0.4139  0.8979
              Bcc     0.0012     0.658     0.235     0.220 -0.3020  0.8456 -0.4401
 
              Baa    -0.0006    -0.333    -0.119    -0.111  0.7808  0.3106 -0.5421
    42 H(1)   Bbb    -0.0006    -0.314    -0.112    -0.105  0.3080  0.5635  0.7665
              Bcc     0.0012     0.647     0.231     0.216 -0.5436  0.7655 -0.3443
 
              Baa    -0.0046    -2.462    -0.879    -0.821  0.8571  0.4727 -0.2047
    43 H(1)   Bbb    -0.0045    -2.377    -0.848    -0.793 -0.2566  0.7363  0.6261
              Bcc     0.0091     4.840     1.727     1.614  0.4467 -0.4841  0.7524
 
              Baa    -0.0011    -0.589    -0.210    -0.196  0.0719  0.0454  0.9964
    44 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194  0.9319  0.3530 -0.0833
              Bcc     0.0022     1.171     0.418     0.391 -0.3555  0.9345 -0.0169
 
              Baa    -0.0048    -2.539    -0.906    -0.847  0.7307 -0.1179  0.6724
    45 H(1)   Bbb    -0.0047    -2.497    -0.891    -0.833  0.6540  0.4035 -0.6399
              Bcc     0.0094     5.035     1.797     1.680 -0.1958  0.9073  0.3720
 
              Baa    -0.0143     1.037     0.370     0.346  0.9140  0.4045 -0.0313
    46 O(17)  Bbb    -0.0028     0.202     0.072     0.067 -0.3898  0.8970  0.2084
              Bcc     0.0171    -1.239    -0.442    -0.413  0.1124 -0.1783  0.9775
 
              Baa    -0.0084    -4.482    -1.599    -1.495  0.7241  0.6889 -0.0328
    47 H(1)   Bbb    -0.0070    -3.709    -1.323    -1.237 -0.2683  0.3251  0.9068
              Bcc     0.0154     8.191     2.923     2.732 -0.6354  0.6479 -0.4202
 
              Baa    -0.0084    -4.488    -1.601    -1.497  0.9977  0.0634 -0.0234
    48 H(1)   Bbb    -0.0070    -3.716    -1.326    -1.239 -0.0070  0.4408  0.8976
              Bcc     0.0154     8.204     2.927     2.736 -0.0672  0.8953 -0.4403
 
              Baa    -1.2947  -163.500   -58.341   -54.538  0.9467  0.3221 -0.0115
    49 Co(59) Bbb    -1.1066  -139.735   -49.861   -46.611 -0.3134  0.9118 -0.2651
              Bcc     2.4013   303.235   108.202   101.148 -0.0749  0.2546  0.9641
 

 ---------------------------------------------------------------------------------

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 PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN
 YOU FEEL LIKE STRIPPING YOUR GEARS.
 Job cpu time:       1 days 23 hours 50 minutes 35.3 seconds.
 File lengths (MBytes):  RWF=     93 Int=      0 D2E=      0 Chk=     10 Scr=      1
 Normal termination of Gaussian 09 at Sun May 17 07:11:44 2020.
